vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 17:50:19
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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
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 = 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 = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.53
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.009316350 0.090911920 0.504713620
0.935207350 0.152169760 0.576395820
0.982437590 0.963486720 0.765256810
0.123611720 0.711490110 0.540428060
0.962351460 0.502605560 0.684872060
0.193127700 0.884477110 0.687908340
0.010626850 0.255729620 0.536427340
0.960052940 0.025777510 0.751279690
0.191133030 0.957683800 0.611850140
0.545530560 0.696675020 0.580139130
0.603719590 0.709578700 0.158006160
0.653981170 0.086388660 0.606786980
0.544968680 0.873682870 0.786864580
0.042712200 0.892662910 0.068400240
0.037359360 0.569497850 0.849025090
0.031787420 0.422615990 0.395860390
0.783632480 0.794886620 0.112412780
0.787969120 0.251522800 0.608103850
0.460177180 0.714342930 0.459968030
0.644786150 0.893886450 0.505618120
0.114703630 0.716936280 0.559637970
0.826741400 0.233490060 0.161388510
0.318974750 0.340891790 0.790806740
0.125347930 0.350158430 0.863107620
0.018281160 0.235134380 0.836933170
0.751573500 0.329969240 0.900725680
0.754125840 0.208482510 0.355209610
0.075466800 0.729964840 0.607225120
0.139557380 0.619334250 0.990906360
0.771988320 0.641592440 0.633537160
0.707938080 0.158958070 0.919898000
0.987513780 0.360106190 0.824104520
0.039286850 0.557035290 0.928681450
0.566005400 0.656511340 0.288349810
0.017964600 0.332365280 0.071268690
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00931635 0.09091192 0.50471362
0.93520735 0.15216976 0.57639582
0.98243759 0.96348672 0.76525681
0.12361172 0.71149011 0.54042806
0.96235146 0.50260556 0.68487206
0.19312770 0.88447711 0.68790834
0.01062685 0.25572962 0.53642734
0.96005294 0.02577751 0.75127969
0.19113303 0.95768380 0.61185014
0.54553056 0.69667502 0.58013913
0.60371959 0.70957870 0.15800616
0.65398117 0.08638866 0.60678698
0.54496868 0.87368287 0.78686458
0.04271220 0.89266291 0.06840024
0.03735936 0.56949785 0.84902509
0.03178742 0.42261599 0.39586039
0.78363248 0.79488662 0.11241278
0.78796912 0.25152280 0.60810385
0.46017718 0.71434293 0.45996803
0.64478615 0.89388645 0.50561812
0.11470363 0.71693628 0.55963797
0.82674140 0.23349006 0.16138851
0.31897475 0.34089179 0.79080674
0.12534793 0.35015843 0.86310762
0.01828116 0.23513438 0.83693317
0.75157350 0.32996924 0.90072568
0.75412584 0.20848251 0.35520961
0.07546680 0.72996484 0.60722512
0.13955738 0.61933425 0.99090636
0.77198832 0.64159244 0.63353716
0.70793808 0.15895807 0.91989800
0.98751378 0.36010619 0.82410452
0.03928685 0.55703529 0.92868145
0.56600540 0.65651134 0.28834981
0.01796460 0.33236528 0.07126869
position of ions in cartesian coordinates (Angst):
0.07139212 1.78761017 5.46971273
7.16658744 2.99212921 6.24655136
7.52851750 18.94513572 8.29328702
0.94724897 13.99010118 5.85675940
7.37459547 9.88278339 7.42213658
1.47995688 17.39156186 7.45504154
0.08143461 5.02843709 5.81340255
7.35698168 0.50686576 8.14181333
1.46467152 18.83103233 6.63077905
4.18045523 13.69879059 6.28711859
4.62636359 13.95251694 1.71235384
5.01152310 1.69866886 6.57590827
4.17614949 17.17931364 8.52745604
0.32730786 17.55252007 0.74127118
0.28628851 11.19809317 9.20110565
0.24359018 8.30994047 4.29004197
6.00505406 15.62993510 1.21824652
6.03828616 4.94571797 6.59017953
3.52638375 14.04619647 4.98479313
4.94106075 17.57657865 5.47951503
0.87898539 14.09718977 6.06494219
6.33540202 4.59113840 1.74900924
2.44433541 6.70298936 8.57017825
0.96055372 6.88520022 9.35372169
0.14009036 4.62347083 9.07006237
5.75938289 6.48821816 9.76139838
5.77894172 4.09941244 3.84949890
0.57830964 14.35337165 6.58065650
1.06944216 12.17803129 10.73870986
5.91582369 12.61569631 6.86580692
5.42500030 3.12560843 9.96917380
7.56741685 7.08080402 8.93103495
0.30105906 10.95304061 10.06436233
4.33735598 12.90904813 3.12492186
0.13766453 6.53533174 0.77235732
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1821203E+04 (-0.3878921E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2354.86713989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217566
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171455
eigenvalues EBANDS = -206.96633069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20343992 eV
energy without entropy = 1821.20515447 energy(sigma->0) = 1821.20401144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866739E+03 (-0.7614442E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2354.86713989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217566
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225698
eigenvalues EBANDS = -993.62973819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.52948999 eV
energy without entropy = 1034.54174697 energy(sigma->0) = 1034.53357565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406579E+03 (-0.2356742E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2354.86713989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217566
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126559
eigenvalues EBANDS = -1234.30111291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87163784 eV
energy without entropy = 793.87037225 energy(sigma->0) = 793.87121597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4313833E+02 (-0.4256413E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2354.86713989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217566
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191125
eigenvalues EBANDS = -1277.46008965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73330676 eV
energy without entropy = 750.71139551 energy(sigma->0) = 750.72600301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446913E+01 (-0.8334636E+01)
number of electron 135.9999991 magnetization 0.0442786
augmentation part -8.3944971 magnetization 0.3806333
Broyden mixing:
rms(total) = 0.28245E+03 rms(broyden)= 0.28245E+03
rms(prec ) = 0.28248E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2354.86713989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217566
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603172
eigenvalues EBANDS = -1285.90112321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28639367 eV
energy without entropy = 742.27036195 energy(sigma->0) = 742.28104977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719316E+03 (-0.4942285E+02)
number of electron 135.9999991 magnetization 0.1553709
augmentation part -7.5915740 magnetization -0.7898440
Broyden mixing:
rms(total) = 0.58904E+02 rms(broyden)= 0.58903E+02
rms(prec ) = 0.58948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2676.53229705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89630496
PAW double counting = 10357816.49553753-10357263.18081175
entropy T*S EENTRO = -0.02565024
eigenvalues EBANDS = -795.63463091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21804073 eV
energy without entropy = 914.24369097 energy(sigma->0) = 914.22659081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5094916E+01 (-0.1364777E+02)
number of electron 135.9999995 magnetization 0.2736450
augmentation part -7.6601058 magnetization -0.7921744
Broyden mixing:
rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02
rms(prec ) = 0.44050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.1200 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2671.76661930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84371379
PAW double counting = 7099625.91120606 -7099073.44152981
entropy T*S EENTRO = 0.02350374
eigenvalues EBANDS = -806.75192038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12312464 eV
energy without entropy = 909.09962089 energy(sigma->0) = 909.11529006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120849E+02 (-0.1652199E+02)
number of electron 135.9999990 magnetization 0.3079679
augmentation part -7.6272128 magnetization -0.7185589
Broyden mixing:
rms(total) = 0.55890E+02 rms(broyden)= 0.55889E+02
rms(prec ) = 0.56028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0295 0.6121 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2732.25592689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87955777
PAW double counting = 8926443.07907175 -8925891.43379492
entropy T*S EENTRO = -0.04277383
eigenvalues EBANDS = -759.54458009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91463636 eV
energy without entropy = 897.95741019 energy(sigma->0) = 897.92889430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302343E+02 (-0.5249537E+01)
number of electron 135.9999990 magnetization 0.3052187
augmentation part -7.8486799 magnetization -0.1340797
Broyden mixing:
rms(total) = 0.38464E+02 rms(broyden)= 0.38464E+02
rms(prec ) = 0.38495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.0251 0.6029 0.2690 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2706.24222108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410211
PAW double counting = 8086784.04156336 -8086232.17247081
entropy T*S EENTRO = 0.01307003
eigenvalues EBANDS = -762.33997301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93806449 eV
energy without entropy = 920.92499446 energy(sigma->0) = 920.93370781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388700E+01 (-0.1253034E+01)
number of electron 135.9999991 magnetization 0.3131378
augmentation part -7.9206964 magnetization -0.0861641
Broyden mixing:
rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02
rms(prec ) = 0.36070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.9803 0.9803 0.3833 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2703.69859882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860682
PAW double counting = 8146389.68019208 -8145837.74487559
entropy T*S EENTRO = 0.00807497
eigenvalues EBANDS = -766.17901941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.54936451 eV
energy without entropy = 919.54128954 energy(sigma->0) = 919.54667285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3581955E+01 (-0.3099990E+01)
number of electron 135.9999993 magnetization 0.3393052
augmentation part -7.8623231 magnetization -0.5592983
Broyden mixing:
rms(total) = 0.26937E+02 rms(broyden)= 0.26937E+02
rms(prec ) = 0.26960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
0.9805 0.9805 0.4026 0.4026 0.3902 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2694.16732092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45538774
PAW double counting = 6300948.78180995 -6300396.82713198
entropy T*S EENTRO = -0.01609993
eigenvalues EBANDS = -772.17674750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13131997 eV
energy without entropy = 923.14741991 energy(sigma->0) = 923.13668662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028245E+00 (-0.1482086E+01)
number of electron 135.9999993 magnetization 0.3173692
augmentation part -7.8742314 magnetization -1.0435785
Broyden mixing:
rms(total) = 0.37656E+02 rms(broyden)= 0.37656E+02
rms(prec ) = 0.37662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
1.0062 1.0062 0.4161 0.4161 0.3829 0.1808 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2689.99839909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43304838
PAW double counting = 5943293.01408537 -5942741.00308413
entropy T*S EENTRO = 0.02917692
eigenvalues EBANDS = -776.26678436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33414444 eV
energy without entropy = 923.30496752 energy(sigma->0) = 923.32441880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070174E+01 (-0.1150773E+01)
number of electron 135.9999993 magnetization 0.3077749
augmentation part -7.8745521 magnetization -0.0554256
Broyden mixing:
rms(total) = 0.35461E+02 rms(broyden)= 0.35461E+02
rms(prec ) = 0.35494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2688.81737292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47044267
PAW double counting = 5892685.16534974 -5892133.13762189
entropy T*S EENTRO = -0.05182769
eigenvalues EBANDS = -780.41631203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26397066 eV
energy without entropy = 920.31579834 energy(sigma->0) = 920.28124655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6296497E+00 (-0.1065856E+00)
number of electron 135.9999993 magnetization 0.2247434
augmentation part -7.8781797 magnetization -0.0885072
Broyden mixing:
rms(total) = 0.35446E+02 rms(broyden)= 0.35446E+02
rms(prec ) = 0.35474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.0362 1.0362 0.5025 0.4316 0.4316 0.3688 0.2048 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2688.67941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46086056
PAW double counting = 5897072.39751248 -5896520.37139302
entropy T*S EENTRO = -0.03653411
eigenvalues EBANDS = -779.94789021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89362032 eV
energy without entropy = 920.93015443 energy(sigma->0) = 920.90579835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4513917E+01 (-0.1086397E+01)
number of electron 135.9999992 magnetization 0.0718118
augmentation part -7.8720379 magnetization 0.0200201
Broyden mixing:
rms(total) = 0.35020E+02 rms(broyden)= 0.35020E+02
rms(prec ) = 0.35087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
1.0755 1.0755 0.6621 0.5140 0.5140 0.3969 0.3969 0.3215 0.2087 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2691.63555757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23561723
PAW double counting = 5731187.02211774 -5730635.07530129
entropy T*S EENTRO = 0.01003102
eigenvalues EBANDS = -781.69816722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37970355 eV
energy without entropy = 916.36967253 energy(sigma->0) = 916.37635987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8177264E+00 (-0.8147078E+00)
number of electron 135.9999992 magnetization -0.2310646
augmentation part -7.8923267 magnetization 0.1542374
Broyden mixing:
rms(total) = 0.32935E+02 rms(broyden)= 0.32935E+02
rms(prec ) = 0.33014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.4418 1.4418 0.7905 0.4766 0.4766 0.5674 0.5674 0.3901 0.2584 0.2584
0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2697.26844560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71581637
PAW double counting = 5293838.96029427 -5293287.14150615
entropy T*S EENTRO = -0.03846613
eigenvalues EBANDS = -777.22628098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56197714 eV
energy without entropy = 915.60044327 energy(sigma->0) = 915.57479918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2505435E+01 (-0.3884079E+01)
number of electron 135.9999993 magnetization -0.6679272
augmentation part -7.8149221 magnetization 1.5430694
Broyden mixing:
rms(total) = 0.42051E+02 rms(broyden)= 0.42051E+02
rms(prec ) = 0.42082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
1.4516 1.4516 0.8600 0.6275 0.6275 0.4455 0.4455 0.4521 0.2936 0.2936
0.2241 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2701.90286493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77654357
PAW double counting = 4275678.50125282 -4275126.92689714
entropy T*S EENTRO = -0.00057467
eigenvalues EBANDS = -770.81915885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06741177 eV
energy without entropy = 918.06798644 energy(sigma->0) = 918.06760332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7676524E+01 (-0.3726533E+01)
number of electron 135.9999994 magnetization -0.8429596
augmentation part -7.8559554 magnetization 1.7598015
Broyden mixing:
rms(total) = 0.45166E+02 rms(broyden)= 0.45166E+02
rms(prec ) = 0.45177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.4531 1.4531 0.8709 0.6138 0.6138 0.4405 0.4405 0.4449 0.2787 0.2787
0.2013 0.2013 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2707.18853648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87157474
PAW double counting = 4106271.63261452 -4105720.14057659
entropy T*S EENTRO = 0.04625290
eigenvalues EBANDS = -760.72644146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.74393625 eV
energy without entropy = 925.69768335 energy(sigma->0) = 925.72851862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2357850E+01 (-0.4824778E+00)
number of electron 135.9999994 magnetization -1.0839253
augmentation part -7.8661683 magnetization 1.6258582
Broyden mixing:
rms(total) = 0.46676E+02 rms(broyden)= 0.46676E+02
rms(prec ) = 0.46690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.4658 1.4658 0.8532 0.7288 0.7288 0.4229 0.4229 0.4026 0.3791 0.3791
0.2482 0.2482 0.2426 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2707.97195425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.60258630
PAW double counting = 4030234.02114166 -4029682.56245651
entropy T*S EENTRO = 0.00882855
eigenvalues EBANDS = -759.78338462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10178663 eV
energy without entropy = 928.09295808 energy(sigma->0) = 928.09884378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9012622E+01 (-0.9547204E+00)
number of electron 135.9999992 magnetization -1.6499260
augmentation part -7.7970180 magnetization 1.8140988
Broyden mixing:
rms(total) = 0.46191E+02 rms(broyden)= 0.46191E+02
rms(prec ) = 0.46201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.5163 1.5163 0.8500 0.8306 0.8306 0.5038 0.4339 0.4339 0.4791 0.4791
0.4344 0.2847 0.2847 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2713.70709173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22014444
PAW double counting = 3899139.72626965 -3898588.40325429
entropy T*S EENTRO = -0.01822590
eigenvalues EBANDS = -751.25534272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.11440867 eV
energy without entropy = 937.13263457 energy(sigma->0) = 937.12048397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1070222E+02 (-0.1980048E+01)
number of electron 135.9999992 magnetization -1.8111592
augmentation part -7.7687335 magnetization 1.6383105
Broyden mixing:
rms(total) = 0.48437E+02 rms(broyden)= 0.48437E+02
rms(prec ) = 0.48448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.4908 1.4908 0.8816 0.9131 0.9131 0.5362 0.4415 0.4415 0.4893 0.4893
0.4161 0.2819 0.2819 0.2365 0.2368 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2722.34654333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.25051469
PAW double counting = 3657888.19789884 -3657338.52528141
entropy T*S EENTRO = -0.00057430
eigenvalues EBANDS = -743.25055407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.81662916 eV
energy without entropy = 947.81720346 energy(sigma->0) = 947.81682059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4631508E+01 (-0.1695183E+00)
number of electron 135.9999992 magnetization -1.7747577
augmentation part -7.7783563 magnetization 1.5040603
Broyden mixing:
rms(total) = 0.48768E+02 rms(broyden)= 0.48768E+02
rms(prec ) = 0.48781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.4835 1.4835 0.8991 0.9056 0.9056 0.5282 0.4414 0.4414 0.4943 0.4943
0.4225 0.2773 0.2773 0.2342 0.2342 0.1760 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2723.04683024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27387653
PAW double counting = 3631385.01220007 -3630834.26020020
entropy T*S EENTRO = -0.01418546
eigenvalues EBANDS = -742.96116901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44813674 eV
energy without entropy = 952.46232220 energy(sigma->0) = 952.45286523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1394644E+00 (-0.2419589E-01)
number of electron 135.9999992 magnetization -1.9978535
augmentation part -7.7795974 magnetization 1.2757313
Broyden mixing:
rms(total) = 0.47972E+02 rms(broyden)= 0.47972E+02
rms(prec ) = 0.47984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
1.4930 1.4930 0.9237 0.8954 0.8954 0.5353 0.4878 0.4878 0.4377 0.4377
0.4249 0.2914 0.2914 0.2548 0.2434 0.2434 0.3127 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2723.44601649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.33043972
PAW double counting = 3662394.99276470 -3661844.28758773
entropy T*S EENTRO = -0.01462005
eigenvalues EBANDS = -742.31869770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.58760110 eV
energy without entropy = 952.60222116 energy(sigma->0) = 952.59247446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.4925985E+01 (-0.3707612E-01)
number of electron 135.9999992 magnetization -1.6894789
augmentation part -7.7799362 magnetization 1.3894295
Broyden mixing:
rms(total) = 0.49753E+02 rms(broyden)= 0.49753E+02
rms(prec ) = 0.49767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
1.5527 1.5527 0.8167 0.8167 0.9147 0.9147 0.5652 0.4612 0.4612 0.5102
0.5102 0.3866 0.3866 0.3740 0.3740 0.2443 0.2443 0.3121 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2725.21885679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.12793500
PAW double counting = 3538625.31232256 -3538074.09485755
entropy T*S EENTRO = -0.01845506
eigenvalues EBANDS = -741.33082969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.51358657 eV
energy without entropy = 957.53204164 energy(sigma->0) = 957.51973826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6161303E+01 (-0.1137087E+00)
number of electron 135.9999992 magnetization -0.8913419
augmentation part -7.7869240 magnetization 2.4763038
Broyden mixing:
rms(total) = 0.48940E+02 rms(broyden)= 0.48940E+02
rms(prec ) = 0.48957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
1.6734 1.6734 1.1381 1.1381 0.5517 0.8614 0.8614 0.5825 0.5825 0.4503
0.4503 0.5191 0.5191 0.4239 0.2441 0.2441 0.2909 0.2909 0.3294 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2721.01886136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.13842551
PAW double counting = 3673829.10909288 -3673278.54757099
entropy T*S EENTRO = -0.00596518
eigenvalues EBANDS = -745.03818404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.35228390 eV
energy without entropy = 951.35824908 energy(sigma->0) = 951.35427230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1934363E+02 (-0.4842465E+01)
number of electron 135.9999997 magnetization -0.8729078
augmentation part -8.0211481 magnetization 2.2424039
Broyden mixing:
rms(total) = 0.41608E+02 rms(broyden)= 0.41608E+02
rms(prec ) = 0.41622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
1.7686 1.7686 1.1667 1.1667 0.5490 0.7357 0.7357 0.8076 0.8076 0.4473
0.4473 0.5082 0.5082 0.4203 0.2440 0.2440 0.2995 0.2963 0.2963 0.3041
0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2718.83372388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.17673256
PAW double counting = 4164868.15676517 -4164320.73235930
entropy T*S EENTRO = -0.01396267
eigenvalues EBANDS = -750.38352996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.00865491 eV
energy without entropy = 932.02261758 energy(sigma->0) = 932.01330913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.9241603E+01 (-0.8298143E+01)
number of electron 135.9999992 magnetization -0.2923609
augmentation part -7.7781272 magnetization 3.6583153
Broyden mixing:
rms(total) = 0.38846E+02 rms(broyden)= 0.38846E+02
rms(prec ) = 0.38852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.9063 1.9063 1.2542 1.2542 0.5480 0.8059 0.8059 0.7899 0.7899 0.4485
0.4485 0.4849 0.4849 0.4782 0.2951 0.2951 0.3340 0.3340 0.2444 0.2444
0.2821 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2723.97615027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.75430373
PAW double counting = 4064518.19953497 -4063966.99695507
entropy T*S EENTRO = 0.00044393
eigenvalues EBANDS = -738.21450998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.25025796 eV
energy without entropy = 941.24981402 energy(sigma->0) = 941.25010998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.9975718E+01 (-0.6093360E+00)
number of electron 135.9999992 magnetization -0.2095163
augmentation part -7.8792540 magnetization 1.0437833
Broyden mixing:
rms(total) = 0.34602E+02 rms(broyden)= 0.34602E+02
rms(prec ) = 0.34606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
1.9857 1.9857 1.3018 1.3018 0.8248 0.8248 0.5477 0.7982 0.7982 0.4488
0.4488 0.5108 0.4599 0.4599 0.3027 0.3027 0.3196 0.3196 0.2750 0.2750
0.2422 0.2422 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2724.72359641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.32376741
PAW double counting = 4326905.43712814 -4326354.14344245
entropy T*S EENTRO = -0.01198971
eigenvalues EBANDS = -739.95199064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.27453962 eV
energy without entropy = 931.28652933 energy(sigma->0) = 931.27853619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8653389E+00 (-0.2143872E+00)
number of electron 135.9999992 magnetization -0.1683369
augmentation part -7.8913716 magnetization 0.7648264
Broyden mixing:
rms(total) = 0.33773E+02 rms(broyden)= 0.33773E+02
rms(prec ) = 0.33777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
1.9874 1.9874 1.2974 1.2974 0.8059 0.8059 0.5475 0.8173 0.8173 0.4483
0.4483 0.5000 0.4540 0.4540 0.3187 0.3187 0.2443 0.2443 0.2778 0.2778
0.2837 0.2837 0.2165 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2724.65585812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.68255381
PAW double counting = 4358698.49456421 -4358147.19344464
entropy T*S EENTRO = 0.00432479
eigenvalues EBANDS = -740.55002981
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.40920072 eV
energy without entropy = 930.40487593 energy(sigma->0) = 930.40775913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2747538E+00 (-0.8834407E-01)
number of electron 135.9999993 magnetization -0.0119483
augmentation part -7.8857330 magnetization 0.9181138
Broyden mixing:
rms(total) = 0.33779E+02 rms(broyden)= 0.33779E+02
rms(prec ) = 0.33783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.0435 2.0435 1.2889 1.2889 0.5471 0.7644 0.7644 0.7757 0.7757 0.4624
0.4624 0.4511 0.4511 0.4874 0.4874 0.4966 0.3168 0.3168 0.3340 0.3340
0.2872 0.2872 0.2439 0.2439 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2725.86588920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.74049111
PAW double counting = 4346685.52794115 -4346134.24687481
entropy T*S EENTRO = 0.00341688
eigenvalues EBANDS = -739.53585409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.13444693 eV
energy without entropy = 930.13103005 energy(sigma->0) = 930.13330797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1341682E+01 (-0.4821951E+00)
number of electron 135.9999993 magnetization 0.6508038
augmentation part -7.8821361 magnetization 1.0783510
Broyden mixing:
rms(total) = 0.33935E+02 rms(broyden)= 0.33935E+02
rms(prec ) = 0.33938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
2.0729 2.0729 1.2889 1.2889 0.5468 0.7925 0.7925 0.6566 0.6566 0.7543
0.7543 0.4505 0.4505 0.4935 0.4935 0.4895 0.3264 0.3264 0.3206 0.3206
0.2443 0.2443 0.3159 0.3159 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2726.64109205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.78730060
PAW double counting = 4267469.55126384 -4266918.31794192
entropy T*S EENTRO = 0.01388963
eigenvalues EBANDS = -738.33488797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.47612904 eV
energy without entropy = 931.46223941 energy(sigma->0) = 931.47149917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1490724E+01 (-0.6277956E+00)
number of electron 135.9999993 magnetization 0.9205570
augmentation part -7.8676751 magnetization 0.5294688
Broyden mixing:
rms(total) = 0.32241E+02 rms(broyden)= 0.32241E+02
rms(prec ) = 0.32245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.0574 2.0574 1.2583 1.2583 0.9321 0.9321 0.5465 0.8456 0.8456 0.8334
0.8334 0.4470 0.4470 0.5032 0.5032 0.3885 0.3885 0.4843 0.3277 0.3277
0.3482 0.3482 0.2441 0.2441 0.2915 0.2915 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2727.81335709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.70701059
PAW double counting = 4404270.85439761 -4403719.60226693
entropy T*S EENTRO = 0.01223982
eigenvalues EBANDS = -737.75079576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.98540516 eV
energy without entropy = 929.97316534 energy(sigma->0) = 929.98132522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1674793E+01 (-0.7576871E+00)
number of electron 135.9999993 magnetization 1.1298146
augmentation part -7.8563088 magnetization 1.0564789
Broyden mixing:
rms(total) = 0.32262E+02 rms(broyden)= 0.32262E+02
rms(prec ) = 0.32267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.0303 2.0303 1.2512 1.2512 1.0732 1.0732 0.8684 0.8684 0.5465 0.8250
0.8250 0.5439 0.5439 0.4432 0.4432 0.4256 0.4256 0.4650 0.3308 0.3308
0.3440 0.3440 0.2918 0.2918 0.2442 0.2442 0.2693 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2729.83932900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.08697776
PAW double counting = 4222113.54309239 -4221562.37378116
entropy T*S EENTRO = 0.01205508
eigenvalues EBANDS = -735.58705930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.66019837 eV
energy without entropy = 931.64814329 energy(sigma->0) = 931.65618001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4532579E+00 (-0.2355516E+00)
number of electron 135.9999994 magnetization 1.2355508
augmentation part -7.8418177 magnetization 0.9214531
Broyden mixing:
rms(total) = 0.31960E+02 rms(broyden)= 0.31960E+02
rms(prec ) = 0.31964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.0372 2.0372 1.2489 1.2489 1.2327 1.2327 0.5465 0.8329 0.8329 0.8366
0.8366 0.5305 0.5305 0.4500 0.4500 0.4891 0.4891 0.4744 0.3454 0.3454
0.3244 0.3244 0.3431 0.3431 0.2441 0.2441 0.2919 0.2919 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2730.90899191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.76353640
PAW double counting = 4159683.90798253 -4159132.78546431
entropy T*S EENTRO = -0.00129569
eigenvalues EBANDS = -734.32743607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.11345624 eV
energy without entropy = 932.11475193 energy(sigma->0) = 932.11388814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1060583E+00 (-0.9066638E-01)
number of electron 135.9999993 magnetization 1.2911296
augmentation part -7.8430737 magnetization 0.7541007
Broyden mixing:
rms(total) = 0.31512E+02 rms(broyden)= 0.31512E+02
rms(prec ) = 0.31517E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
2.0392 2.0392 1.2502 1.2502 1.2099 1.2099 0.8420 0.8420 0.5465 0.8340
0.8340 0.4480 0.4480 0.4928 0.4928 0.5315 0.5315 0.4761 0.3605 0.3605
0.3285 0.3285 0.3479 0.3479 0.2441 0.2441 0.2926 0.2926 0.2915 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2729.90415248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.88458261
PAW double counting = 4207431.86266102 -4206880.72831287
entropy T*S EENTRO = -0.00568624
eigenvalues EBANDS = -735.11261039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.21951454 eV
energy without entropy = 932.22520078 energy(sigma->0) = 932.22140995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5117149E+00 (-0.4236652E-01)
number of electron 135.9999993 magnetization 1.4218834
augmentation part -7.8437379 magnetization 0.6008163
Broyden mixing:
rms(total) = 0.31319E+02 rms(broyden)= 0.31319E+02
rms(prec ) = 0.31324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.0448 2.0448 1.2485 1.2485 1.2313 1.2313 0.8324 0.8324 0.5465 0.8279
0.8279 0.5286 0.5286 0.4718 0.4718 0.4458 0.4458 0.4757 0.3509 0.3509
0.3285 0.3285 0.3483 0.3483 0.2441 0.2441 0.2927 0.2927 0.2911 0.3265
0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2729.54918723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.58393021
PAW double counting = 4246001.51107492 -4245450.35482269
entropy T*S EENTRO = -0.00414166
eigenvalues EBANDS = -735.27996177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.73122948 eV
energy without entropy = 932.73537114 energy(sigma->0) = 932.73261003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4353775E+00 (-0.4693727E-01)
number of electron 135.9999993 magnetization 1.7372249
augmentation part -7.8437528 magnetization 0.5565902
Broyden mixing:
rms(total) = 0.31014E+02 rms(broyden)= 0.31014E+02
rms(prec ) = 0.31019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.0517 2.0517 1.7005 1.7005 1.2425 1.2425 0.5464 0.8238 0.8238 0.8887
0.8887 0.8432 0.8432 0.5842 0.5842 0.4473 0.4473 0.4334 0.4334 0.3941
0.3941 0.3356 0.3356 0.3986 0.3618 0.3618 0.2441 0.2441 0.2922 0.2922
0.3078 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2729.35414362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.92207800
PAW double counting = 4265662.81574166 -4265111.66979389
entropy T*S EENTRO = 0.00231906
eigenvalues EBANDS = -735.56839135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.29585196 eV
energy without entropy = 932.29353290 energy(sigma->0) = 932.29507894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2204227E+01 (-0.4752557E+00)
number of electron 135.9999994 magnetization 1.7384313
augmentation part -7.8488453 magnetization -0.0895619
Broyden mixing:
rms(total) = 0.29500E+02 rms(broyden)= 0.29500E+02
rms(prec ) = 0.29506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
2.0483 2.0483 1.6736 1.6736 1.2428 1.2428 0.8790 0.8790 0.8194 0.8194
0.5464 0.8437 0.8437 0.5819 0.5819 0.4473 0.4473 0.4320 0.4320 0.1188
0.3960 0.3960 0.3357 0.3357 0.3872 0.3534 0.3534 0.2441 0.2441 0.2922
0.2922 0.3340 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2728.39819458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.52174371
PAW double counting = 4401172.79093775 -4400621.64465368
entropy T*S EENTRO = 0.02199488
eigenvalues EBANDS = -737.14891340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.09162536 eV
energy without entropy = 930.06963047 energy(sigma->0) = 930.08429373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2411279E-01 (-0.2199317E-01)
number of electron 135.9999994 magnetization 1.5964402
augmentation part -7.8494360 magnetization -0.2336764
Broyden mixing:
rms(total) = 0.29276E+02 rms(broyden)= 0.29276E+02
rms(prec ) = 0.29281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
2.0542 2.0542 1.6603 1.6603 1.2428 1.2428 0.8880 0.8880 0.8242 0.8242
0.5464 0.8456 0.8456 0.5896 0.5896 0.4474 0.4474 0.4289 0.4289 0.3976
0.3976 0.4069 0.3358 0.3358 0.3577 0.3577 0.2441 0.2441 0.2923 0.2923
0.3118 0.2702 0.1284 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2728.40297844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.52533048
PAW double counting = 4402043.25385323 -4401492.10766092
entropy T*S EENTRO = 0.02198214
eigenvalues EBANDS = -737.16455107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.06751257 eV
energy without entropy = 930.04553043 energy(sigma->0) = 930.06018519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3749486E+00 (-0.1232385E+00)
number of electron 135.9999994 magnetization 1.4667582
augmentation part -7.8427450 magnetization -0.1674577
Broyden mixing:
rms(total) = 0.29576E+02 rms(broyden)= 0.29576E+02
rms(prec ) = 0.29581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.0605 2.0605 1.7842 1.7842 1.2420 1.2420 0.9488 0.9488 0.8391 0.8391
0.5464 0.8577 0.8577 0.5939 0.5939 0.4476 0.4476 0.4268 0.4268 0.4049
0.4049 0.3350 0.3350 0.3522 0.3522 0.3709 0.3709 0.2933 0.2933 0.2441
0.2441 0.2905 0.1563 0.1563 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2729.00177129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.80317867
PAW double counting = 4322545.87039348 -4321994.76652688
entropy T*S EENTRO = 0.01871656
eigenvalues EBANDS = -736.61726736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.69256395 eV
energy without entropy = 929.67384739 energy(sigma->0) = 929.68632509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4874767E+00 (-0.9248066E-01)
number of electron 135.9999993 magnetization 1.5420502
augmentation part -7.8410012 magnetization 0.1857928
Broyden mixing:
rms(total) = 0.29840E+02 rms(broyden)= 0.29840E+02
rms(prec ) = 0.29846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.0066 2.0066 2.0840 2.0840 1.2415 1.2415 1.0983 1.0983 0.8531 0.8531
0.5464 0.8437 0.8437 0.6198 0.6198 0.4480 0.4480 0.4357 0.4357 0.4021
0.4021 0.4271 0.3741 0.3741 0.3378 0.3378 0.3582 0.3582 0.2929 0.2929
0.2441 0.2441 0.3011 0.1701 0.1701 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2728.86532776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.03483301
PAW double counting = 4296799.14451989 -4296248.07297408
entropy T*S EENTRO = 0.00184715
eigenvalues EBANDS = -736.96034302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.20508727 eV
energy without entropy = 929.20324012 energy(sigma->0) = 929.20447156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1232821E+01 (-0.1504208E+00)
number of electron 135.9999993 magnetization 1.3436403
augmentation part -7.8391132 magnetization -0.2483952
Broyden mixing:
rms(total) = 0.29095E+02 rms(broyden)= 0.29095E+02
rms(prec ) = 0.29100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
2.1023 2.1023 2.0258 2.0258 1.2412 1.2412 1.1935 1.1935 0.8599 0.8599
0.5464 0.8270 0.8270 0.6405 0.6405 0.4482 0.4482 0.4844 0.4844 0.1754
0.1754 0.4113 0.4113 0.3914 0.3914 0.4152 0.3376 0.3376 0.3655 0.3655
0.2929 0.2929 0.2441 0.2441 0.3020 0.2676 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2728.69872384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.72542835
PAW double counting = 4405480.24195757 -4404929.15959817
entropy T*S EENTRO = 0.00412110
eigenvalues EBANDS = -737.68226032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.97226610 eV
energy without entropy = 927.96814500 energy(sigma->0) = 927.97089240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.7773080E+00 (-0.1316210E+00)
number of electron 135.9999993 magnetization 1.1055293
augmentation part -7.8412601 magnetization 0.1201637
Broyden mixing:
rms(total) = 0.29285E+02 rms(broyden)= 0.29285E+02
rms(prec ) = 0.29291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.1196 2.1196 1.9021 1.9021 1.2410 1.2410 1.3405 1.3405 0.8654 0.8654
0.5464 0.9449 0.7814 0.6749 0.6749 0.5878 0.5878 0.4476 0.4476 0.1757
0.1757 0.4218 0.4218 0.4278 0.4278 0.4385 0.3811 0.3811 0.3360 0.3360
0.3306 0.3306 0.2441 0.2441 0.2931 0.2931 0.2949 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2728.77172147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.09266028
PAW double counting = 4399870.02445010 -4399318.95908779
entropy T*S EENTRO = 0.00626006
eigenvalues EBANDS = -738.00448064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.19495808 eV
energy without entropy = 927.18869802 energy(sigma->0) = 927.19287139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9846045E+00 (-0.5189796E+00)
number of electron 135.9999993 magnetization 0.9438646
augmentation part -7.8179431 magnetization 0.4044831
Broyden mixing:
rms(total) = 0.28533E+02 rms(broyden)= 0.28533E+02
rms(prec ) = 0.28537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.1997 2.1997 1.8289 1.8289 1.2410 1.2410 1.4830 1.4830 1.0355 0.8589
0.8589 0.5464 0.7723 0.7723 0.7325 0.5654 0.5654 0.4478 0.4478 0.1754
0.1754 0.4830 0.4830 0.4165 0.4165 0.3919 0.3919 0.4065 0.3362 0.3362
0.3593 0.3593 0.2441 0.2441 0.2929 0.2929 0.3141 0.2813 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2732.21517706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.40667331
PAW double counting = 4300213.58639614 -4299662.62963240
entropy T*S EENTRO = -0.00528479
eigenvalues EBANDS = -734.14226407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.17956262 eV
energy without entropy = 928.18484741 energy(sigma->0) = 928.18132422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2316150E+01 (-0.3054070E+00)
number of electron 135.9999993 magnetization 0.8448728
augmentation part -7.8144583 magnetization 0.5875858
Broyden mixing:
rms(total) = 0.28259E+02 rms(broyden)= 0.28259E+02
rms(prec ) = 0.28263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
2.1787 2.1787 1.8257 1.8257 1.2410 1.2410 1.4811 1.4811 0.8597 0.8597
1.0139 0.5464 0.7674 0.7674 0.7402 0.5630 0.5630 0.2731 0.4478 0.4478
0.5005 0.5005 0.4180 0.4180 0.1754 0.1754 0.3990 0.3990 0.3362 0.3362
0.3798 0.3619 0.3619 0.3507 0.2441 0.2441 0.2930 0.2930 0.2878 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2733.84347980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.70386739
PAW double counting = 4278172.95772344 -4277622.00170493
entropy T*S EENTRO = -0.00752049
eigenvalues EBANDS = -731.89763583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.49571310 eV
energy without entropy = 930.50323359 energy(sigma->0) = 930.49821993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6529100E+00 (-0.8257193E-01)
number of electron 135.9999993 magnetization 0.8622045
augmentation part -7.8126098 magnetization 0.6538881
Broyden mixing:
rms(total) = 0.28453E+02 rms(broyden)= 0.28453E+02
rms(prec ) = 0.28456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1938 2.1938 1.8577 1.8577 1.2412 1.2412 1.5002 1.5002 0.7462 0.8575
0.8575 0.9894 0.5464 0.7687 0.7687 0.7353 0.5622 0.5622 0.4478 0.4478
0.5312 0.5312 0.1754 0.1754 0.4177 0.4177 0.4024 0.4024 0.4186 0.3362
0.3362 0.3666 0.3666 0.2441 0.2441 0.2932 0.2932 0.2954 0.3095 0.3095
0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2734.46721296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.23047896
PAW double counting = 4254600.26522170 -4254049.31888220
entropy T*S EENTRO = -0.00416512
eigenvalues EBANDS = -731.08805741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.14862315 eV
energy without entropy = 931.15278826 energy(sigma->0) = 931.15001152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.8286112E+00 (-0.3587496E-01)
number of electron 135.9999993 magnetization 0.6960223
augmentation part -7.8117161 magnetization 0.4098945
Broyden mixing:
rms(total) = 0.28735E+02 rms(broyden)= 0.28735E+02
rms(prec ) = 0.28739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.1858 2.1858 2.0235 1.2410 1.2410 1.6282 1.4805 1.4805 1.0234 0.8638
0.8638 0.5464 0.7615 0.7615 0.7328 0.7328 0.7290 0.5814 0.5814 0.4478
0.4478 0.5454 0.5454 0.1754 0.1754 0.4184 0.4184 0.4057 0.4057 0.4282
0.3362 0.3362 0.3766 0.3766 0.2441 0.2441 0.2931 0.2931 0.3274 0.3274
0.2915 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2734.63232205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.55506082
PAW double counting = 4224183.99894318 -4223633.05824738
entropy T*S EENTRO = -0.00263853
eigenvalues EBANDS = -730.76563813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.97723438 eV
energy without entropy = 931.97987291 energy(sigma->0) = 931.97811389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1957209E+01 (-0.5481743E+00)
number of electron 135.9999992 magnetization 0.4828065
augmentation part -7.7997934 magnetization 0.2011606
Broyden mixing:
rms(total) = 0.27911E+02 rms(broyden)= 0.27911E+02
rms(prec ) = 0.27915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
2.2163 2.2163 2.0064 1.5885 1.5885 1.2411 1.2411 1.6199 1.3844 1.3844
0.8511 0.8511 0.5464 0.9276 0.7411 0.7411 0.7839 0.5422 0.5422 0.4478
0.4478 0.5441 0.5441 0.1754 0.1754 0.4191 0.4191 0.4159 0.4159 0.4159
0.4159 0.3362 0.3362 0.3919 0.3919 0.3416 0.3416 0.2441 0.2441 0.2931
0.2931 0.2902 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2735.78437740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.71732499
PAW double counting = 4262684.34223513 -4262133.44678033
entropy T*S EENTRO = -0.00381152
eigenvalues EBANDS = -729.44769529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.93444369 eV
energy without entropy = 933.93825522 energy(sigma->0) = 933.93571420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2765334E+01 (-0.5473064E+00)
number of electron 135.9999992 magnetization 0.3280918
augmentation part -7.7938210 magnetization 0.1405040
Broyden mixing:
rms(total) = 0.26901E+02 rms(broyden)= 0.26901E+02
rms(prec ) = 0.26905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.2234 2.2234 1.8235 1.8235 1.6343 1.6343 1.2411 1.2411 1.4205 1.4205
0.8515 0.8515 0.5464 0.7539 0.7539 0.8438 0.8438 0.5173 0.5173 0.4478
0.4478 0.1754 0.1754 0.5020 0.5020 0.4196 0.4196 0.4513 0.4513 0.4036
0.4036 0.3361 0.3361 0.3794 0.3794 0.3483 0.3483 0.2441 0.2441 0.2930
0.2930 0.2916 0.2916 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2737.71032050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04613801
PAW double counting = 4328973.76629391 -4328422.90135893
entropy T*S EENTRO = 0.00698083
eigenvalues EBANDS = -727.40787793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.69977747 eV
energy without entropy = 936.69279664 energy(sigma->0) = 936.69745052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.8310555E+00 (-0.1007286E+00)
number of electron 135.9999992 magnetization -1.2156887
augmentation part -7.7877755 magnetization -1.3837325
Broyden mixing:
rms(total) = 0.27030E+02 rms(broyden)= 0.27030E+02
rms(prec ) = 0.27035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
2.3700 2.3700 2.2016 2.2016 1.8096 1.8096 1.1969 1.1969 0.5395 0.4762
0.7936 0.7936 0.8414 0.8414 0.5948 0.5948 0.1341 0.1341 0.6526 0.6526
0.6046 0.6046 0.3830 0.3830 0.3731 0.3731 0.5382 0.4228 0.4228 0.2529
0.2529 0.2034 0.3457 0.3457 0.4527 0.4527 0.4555 0.3536 0.2666 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2738.71329353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.06213942
PAW double counting = 4328614.17780366 -4328063.34003772
entropy T*S EENTRO = 0.01872107
eigenvalues EBANDS = -726.54241924
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.53083292 eV
energy without entropy = 937.51211185 energy(sigma->0) = 937.52459256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1021003E+03 (-0.2560010E+02)
number of electron 135.9999989 magnetization -1.3000976
augmentation part -7.6561904 magnetization 2.0432107
Broyden mixing:
rms(total) = 0.32352E+02 rms(broyden)= 0.32352E+02
rms(prec ) = 0.32376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.3561 2.3561 2.3861 1.7887 1.7887 1.8098 1.8098 0.5308 0.4759 0.9416
0.9416 0.7587 0.7587 0.5934 0.5934 0.7446 0.1287 0.1287 0.6461 0.6461
0.3935 0.3935 0.6039 0.6039 0.0892 0.3657 0.3657 0.5342 0.4328 0.4328
0.4445 0.4445 0.4498 0.3502 0.3502 0.2383 0.2383 0.3519 0.2632 0.2632
0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2783.61034639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -151.15109432
PAW double counting = 5732349.47131381 -5731798.86074215
entropy T*S EENTRO = -0.01059737
eigenvalues EBANDS = -689.19959077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.63114092 eV
energy without entropy = 1039.64173829 energy(sigma->0) = 1039.63467338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5250636E+01 (-0.3636969E+01)
number of electron 135.9999990 magnetization -1.3093986
augmentation part -7.6842999 magnetization 0.2222917
Broyden mixing:
rms(total) = 0.36916E+02 rms(broyden)= 0.36916E+02
rms(prec ) = 0.36941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.3397 2.3397 2.3592 1.7764 1.7764 1.8318 1.8318 0.6273 0.9489 0.9489
0.4091 0.7543 0.7543 0.5939 0.5939 0.7427 0.6397 0.6397 0.1332 0.1332
0.3934 0.3934 0.6145 0.6145 0.0148 0.3650 0.3650 0.5448 0.1115 0.4201
0.4201 0.4445 0.4445 0.4441 0.3493 0.3493 0.2391 0.2391 0.3461 0.2544
0.2544 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2789.37615019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -151.94000835
PAW double counting = 6173425.69852738 -6172875.07954453
entropy T*S EENTRO = -0.02784462
eigenvalues EBANDS = -687.88667333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.38050447 eV
energy without entropy = 1034.40834908 energy(sigma->0) = 1034.38978601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.5971141E+00 (-0.3325747E+00)
number of electron 135.9999991 magnetization -1.3815000
augmentation part -7.7151278 magnetization 0.1100458
Broyden mixing:
rms(total) = 0.37665E+02 rms(broyden)= 0.37665E+02
rms(prec ) = 0.37690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
2.3277 2.3277 2.3671 1.7857 1.7857 1.8278 1.8278 0.6047 0.9451 0.9451
0.7996 0.7996 0.3865 0.6003 0.6003 0.7304 0.6243 0.6243 0.1325 0.6104
0.6104 0.3897 0.3897 0.0993 0.0993 0.0531 0.5585 0.3602 0.3602 0.1117
0.4396 0.4396 0.2322 0.2322 0.3625 0.3625 0.4340 0.4340 0.4510 0.2690
0.2690 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2789.40754333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -152.33789919
PAW double counting = 6134519.44505141 -6133968.82174167
entropy T*S EENTRO = -0.04016309
eigenvalues EBANDS = -688.04651182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1033.78339042 eV
energy without entropy = 1033.82355351 energy(sigma->0) = 1033.79677811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1127870E+01 (-0.8242538E-01)
number of electron 135.9999991 magnetization -1.4456612
augmentation part -7.7475424 magnetization 0.5015244
Broyden mixing:
rms(total) = 0.38017E+02 rms(broyden)= 0.38017E+02
rms(prec ) = 0.38042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.3317 2.3317 2.3648 1.7792 1.7792 1.8876 1.6990 0.6585 0.9497 0.9497
0.8192 0.8192 0.2801 0.6038 0.6038 0.6228 0.6228 0.6203 0.6203 0.1843
0.1843 0.3906 0.3906 0.6356 0.6081 0.0715 0.0543 0.0543 0.3540 0.3540
0.4411 0.4411 0.1188 0.4432 0.4348 0.4348 0.3618 0.3618 0.2405 0.2405
0.2683 0.2683 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2789.50874555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -150.92670127
PAW double counting = 6111402.64013598 -6110852.01033517
entropy T*S EENTRO = -0.05631034
eigenvalues EBANDS = -688.21898116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.91126059 eV
energy without entropy = 1034.96757094 energy(sigma->0) = 1034.93003071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1512020E+00 (-0.6542787E-01)
number of electron 135.9999991 magnetization -2.5290349
augmentation part -7.7744340 magnetization -0.0632346
Broyden mixing:
rms(total) = 0.38252E+02 rms(broyden)= 0.38252E+02
rms(prec ) = 0.38277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.3862 2.1760 1.6557 1.6557 1.6448 1.3147 1.3147 1.1310 0.4454 0.4454
0.7074 0.7074 0.5946 0.5946 0.6318 0.6318 0.1687 0.1687 0.2236 0.2236
0.5348 0.5348 0.5633 0.5633 0.5324 0.2473 0.2473 0.1200 0.1200 0.3442
0.3442 0.4322 0.4322 0.3506 0.3506 0.2419 0.2419 0.3234 0.3234 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2789.67285277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -150.56314675
PAW double counting = 6101743.86220609 -6101193.23734746
entropy T*S EENTRO = -0.04698932
eigenvalues EBANDS = -688.27160533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.06246257 eV
energy without entropy = 1035.10945189 energy(sigma->0) = 1035.07812568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2939577E+02 (-0.1846886E+02)
number of electron 135.9999992 magnetization -2.5651661
augmentation part -7.6328577 magnetization -2.5650548
Broyden mixing:
rms(total) = 0.44623E+02 rms(broyden)= 0.44623E+02
rms(prec ) = 0.44669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
2.3952 2.1368 1.5787 1.5787 1.6439 1.3178 1.3178 1.0993 0.3876 0.3876
0.7291 0.7291 0.5700 0.5700 0.6431 0.6431 0.1690 0.1690 0.2155 0.2155
0.5814 0.5814 0.5397 0.5397 0.0249 0.5176 0.2687 0.2687 0.3276 0.3276
0.4363 0.4363 0.1382 0.1382 0.3480 0.3480 0.2441 0.2441 0.3195 0.3195
0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2834.53200180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -100.48279613
PAW double counting = 5039992.93214269 -5039442.65280243
entropy T*S EENTRO = -0.04239874
eigenvalues EBANDS = -663.75610714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1064.45823455 eV
energy without entropy = 1064.50063329 energy(sigma->0) = 1064.47236747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.8906548E+01 (-0.5049203E+01)
number of electron 135.9999993 magnetization -2.4226111
augmentation part -7.6261291 magnetization -1.9322428
Broyden mixing:
rms(total) = 0.51457E+02 rms(broyden)= 0.51457E+02
rms(prec ) = 0.51503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
2.3801 2.1766 1.5593 1.5593 1.6431 1.3127 1.3127 1.0816 0.3858 0.3858
0.7483 0.7483 0.5662 0.5662 0.6450 0.6450 0.2031 0.2031 0.2098 0.2098
0.5790 0.5790 0.5341 0.5341 0.5170 0.0019 0.2671 0.2671 0.0466 0.3422
0.3422 0.4322 0.4322 0.3514 0.3514 0.3212 0.3212 0.2194 0.2194 0.2776
0.1750 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2835.34227831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -99.16003567
PAW double counting = 5045966.05193860 -5045416.01787102
entropy T*S EENTRO = -0.06358019
eigenvalues EBANDS = -672.90868479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1055.55168673 eV
energy without entropy = 1055.61526692 energy(sigma->0) = 1055.57288013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.6587678E+00 (-0.9746992E+00)
number of electron 135.9999992 magnetization -2.4759361
augmentation part -7.6224700 magnetization -2.4129953
Broyden mixing:
rms(total) = 0.48005E+02 rms(broyden)= 0.48005E+02
rms(prec ) = 0.48054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.3785 2.1687 1.5349 1.5349 1.6425 1.3028 1.3028 1.1155 0.7656 0.7656
0.3909 0.3909 0.6478 0.6478 0.5456 0.5456 0.1662 0.2246 0.2246 0.1924
0.1924 0.5876 0.5876 0.5346 0.5346 0.5254 0.0035 0.3503 0.3503 0.2587
0.2587 0.4298 0.4298 0.3493 0.3493 0.1016 0.1016 0.3207 0.3207 0.2360
0.2360 0.2783 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2832.11614886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -103.74124721
PAW double counting = 5020965.40653405 -5020415.26549736
entropy T*S EENTRO = -0.06242812
eigenvalues EBANDS = -672.32049172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1054.89291889 eV
energy without entropy = 1054.95534701 energy(sigma->0) = 1054.91372826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3765845E+02 (-0.4469201E+03)
number of electron 135.9999992 magnetization -2.2760323
augmentation part -7.5957827 magnetization -2.1921142
Broyden mixing:
rms(total) = 0.45988E+02 rms(broyden)= 0.45988E+02
rms(prec ) = 0.46032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
2.4009 2.1649 1.5218 1.5218 1.6365 1.3020 1.3020 1.0906 0.7597 0.7597
0.3072 0.3080 0.3080 0.6458 0.6458 0.5401 0.5401 0.5600 0.5600 0.5817
0.5817 0.2275 0.2275 0.1889 0.1889 0.5245 0.4317 0.4317 0.3444 0.3444
0.2702 0.2702 0.3431 0.3431 0.0033 0.0203 0.0703 0.1200 0.2245 0.2245
0.3236 0.3236 0.2375 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2834.51408146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -90.60393065
PAW double counting = 4968084.01928801 -4967516.96172915
entropy T*S EENTRO = -0.02892587
eigenvalues EBANDS = -662.35144586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1092.55137313 eV
energy without entropy = 1092.58029900 energy(sigma->0) = 1092.56101509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1673481E+05 (-0.1600871E+05)
number of electron 135.9999995 magnetization 3.0105317
augmentation part -6.9139463 magnetization 31.1694456
Broyden mixing:
rms(total) = 0.10330E+04 rms(broyden)= 0.10330E+04
rms(prec ) = 0.10330E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
2.2695 1.8649 1.5653 1.5653 1.0671 1.0671 1.1617 1.1617 0.6805 0.6805
0.3235 0.3235 0.4490 0.4490 0.6192 0.5675 0.5675 0.2193 0.2896 0.2896
0.4402 0.4402 0.4589 0.4589 0.4035 0.4035 0.1610 0.1610 0.2725 0.2725
0.1558 0.1558 0.0035 0.0006 0.0782 0.0782 0.1717 0.2832 0.2832 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2830.28789140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -98.13790710
PAW double counting = 4936430.48246724 -4935923.99401215
entropy T*S EENTRO = 0.00138584
eigenvalues EBANDS = -17333.31112427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15642.25488373 eV
energy without entropy = -15642.25626957 energy(sigma->0) = -15642.25534568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1651182E+05 (-0.5286060E+03)
number of electron 135.9999992 magnetization 2.9843813
augmentation part -7.1480076 magnetization 21.6695676
Broyden mixing:
rms(total) = 0.26029E+03 rms(broyden)= 0.26029E+03
rms(prec ) = 0.26029E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
2.2655 1.8696 1.5651 1.5651 1.0641 1.0641 1.1642 1.1642 0.6976 0.6976
0.3248 0.3248 0.4484 0.4484 0.6387 0.5695 0.5695 0.2173 0.2792 0.2792
0.4701 0.4701 0.4258 0.4258 0.4068 0.4068 0.1634 0.1634 0.2726 0.2726
0.1548 0.1548 0.2806 0.2806 0.2764 0.1725 0.0782 0.0782 0.0033 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90441041
-Hartree energ DENC = -2767.03950123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.55705901
PAW double counting = 3986005.30041221 -3985462.51806281
entropy T*S EENTRO = -0.01863624
eigenvalues EBANDS = -875.59807398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 869.56127705 eV
energy without entropy = 869.57991329 energy(sigma->0) = 869.56748913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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