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 17:33:33
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)
0.009316340 0.090911860 0.504713590
0.935207420 0.152169890 0.576395990
0.982437410 0.963486870 0.765256620
0.123611880 0.711490010 0.540428160
0.962351270 0.502605600 0.684872080
0.193128320 0.884476690 0.687908740
0.010627020 0.255729710 0.536427160
0.960052520 0.025777640 0.751279650
0.191133120 0.957683960 0.611849970
0.545530790 0.696675020 0.580139400
0.603719260 0.709578690 0.158006090
0.653981140 0.086388760 0.606787200
0.544968830 0.873682900 0.786864540
0.042712190 0.892662720 0.068400180
0.037358840 0.569498010 0.849024740
0.031787460 0.422615940 0.395860480
0.783632320 0.794886410 0.112412860
0.787969120 0.251522900 0.608103740
0.460177090 0.714343150 0.459968000
0.644786410 0.893886270 0.505618380
0.114703770 0.716936060 0.559638020
0.826741150 0.233489850 0.161388520
0.318974730 0.340891930 0.790806770
0.125347810 0.350158470 0.863107530
0.018280940 0.235134120 0.836932360
0.751573660 0.329969110 0.900725540
0.754125700 0.208482700 0.355209700
0.075466960 0.729964680 0.607224940
0.139557420 0.619334040 0.990906460
0.771988490 0.641592460 0.633537320
0.707938150 0.158958070 0.919897800
0.987513820 0.360106390 0.824104460
0.039287230 0.557035150 0.928681070
0.566005500 0.656511540 0.288349780
0.017964740 0.332365440 0.071268610
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)
0.00931634 0.09091186 0.50471359
0.93520742 0.15216989 0.57639599
0.98243741 0.96348687 0.76525662
0.12361188 0.71149001 0.54042816
0.96235127 0.50260560 0.68487208
0.19312832 0.88447669 0.68790874
0.01062702 0.25572971 0.53642716
0.96005252 0.02577764 0.75127965
0.19113312 0.95768396 0.61184997
0.54553079 0.69667502 0.58013940
0.60371926 0.70957869 0.15800609
0.65398114 0.08638876 0.60678720
0.54496883 0.87368290 0.78686454
0.04271219 0.89266272 0.06840018
0.03735884 0.56949801 0.84902474
0.03178746 0.42261594 0.39586048
0.78363232 0.79488641 0.11241286
0.78796912 0.25152290 0.60810374
0.46017709 0.71434315 0.45996800
0.64478641 0.89388627 0.50561838
0.11470377 0.71693606 0.55963802
0.82674115 0.23348985 0.16138852
0.31897473 0.34089193 0.79080677
0.12534781 0.35015847 0.86310753
0.01828094 0.23513412 0.83693236
0.75157366 0.32996911 0.90072554
0.75412570 0.20848270 0.35520970
0.07546696 0.72996468 0.60722494
0.13955742 0.61933404 0.99090646
0.77198849 0.64159246 0.63353732
0.70793815 0.15895807 0.91989780
0.98751382 0.36010639 0.82410446
0.03928723 0.55703515 0.92868107
0.56600550 0.65651154 0.28834978
0.01796474 0.33236544 0.07126861
position of ions in cartesian coordinates (Angst):
0.07139205 1.78760899 5.46971240
7.16658798 2.99213176 6.24655321
7.52851612 18.94513867 8.29328496
0.94725020 13.99009922 5.85676048
7.37459402 9.88278417 7.42213680
1.47996163 17.39155360 7.45504587
0.08143592 5.02843886 5.81340060
7.35697847 0.50686831 8.14181290
1.46467221 18.83103547 6.63077721
4.18045700 13.69879059 6.28712151
4.62636106 13.95251674 1.71235308
5.01152287 1.69867083 6.57591065
4.17615064 17.17931423 8.52745560
0.32730778 17.55251633 0.74127053
0.28628453 11.19809632 9.20110185
0.24359048 8.30993949 4.29004295
6.00505283 15.62993097 1.21824739
6.03828616 4.94571993 6.59017834
3.52638306 14.04620079 4.98479281
4.94106274 17.57657512 5.47951784
0.87898646 14.09718544 6.06494273
6.33540011 4.59113427 1.74900935
2.44433525 6.70299211 8.57017858
0.96055280 6.88520101 9.35372071
0.14008867 4.62346571 9.07005359
5.75938411 6.48821561 9.76139687
5.77894065 4.09941618 3.84949987
0.57831086 14.35336850 6.58065455
1.06944247 12.17802716 10.73871094
5.91582500 12.61569670 6.86580866
5.42500084 3.12560843 9.96917163
7.56741715 7.08080796 8.93103430
0.30106197 10.95303786 10.06435821
4.33735675 12.90905206 3.12492154
0.13766560 6.53533488 0.77235646
--------------------------------------------------------------------------------------------------------
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) : 0.1821209E+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 = 332.91068707
-Hartree energ DENC = -2354.86782040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12221152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171516
eigenvalues EBANDS = -206.96602927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20930102 eV
energy without entropy = 1821.21101618 energy(sigma->0) = 1821.20987274
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 332.91068707
-Hartree energ DENC = -2354.86782040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12221152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225708
eigenvalues EBANDS = -993.62939460
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.53539377 eV
energy without entropy = 1034.54765085 energy(sigma->0) = 1034.53947946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406580E+03 (-0.2356744E+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 = 332.91068707
-Hartree energ DENC = -2354.86782040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12221152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126460
eigenvalues EBANDS = -1234.30095526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87735478 eV
energy without entropy = 793.87609018 energy(sigma->0) = 793.87693325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4313858E+02 (-0.4256438E+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 = 332.91068707
-Hartree energ DENC = -2354.86782040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12221152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191000
eigenvalues EBANDS = -1277.46017786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73877759 eV
energy without entropy = 750.71686759 energy(sigma->0) = 750.73147426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446966E+01 (-0.8334688E+01)
number of electron 135.9999991 magnetization 0.0442797
augmentation part -8.3944862 magnetization 0.3806272
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 = 332.91068707
-Hartree energ DENC = -2354.86782040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12221152
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603072
eigenvalues EBANDS = -1285.90126435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.29181181 eV
energy without entropy = 742.27578110 energy(sigma->0) = 742.28646824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719319E+03 (-0.4942295E+02)
number of electron 135.9999991 magnetization 0.1553724
augmentation part -7.5915660 magnetization -0.7898483
Broyden mixing:
rms(total) = 0.58904E+02 rms(broyden)= 0.58904E+02
rms(prec ) = 0.58949E+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 = 332.91068707
-Hartree energ DENC = -2676.53267930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89637220
PAW double counting = 10357936.05643068-10357382.74167736
entropy T*S EENTRO = -0.02565168
eigenvalues EBANDS = -795.63477200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.22375291 eV
energy without entropy = 914.24940459 energy(sigma->0) = 914.23230347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5095150E+01 (-0.1364781E+02)
number of electron 135.9999995 magnetization 0.2736454
augmentation part -7.6600991 magnetization -0.7921652
Broyden mixing:
rms(total) = 0.43934E+02 rms(broyden)= 0.43934E+02
rms(prec ) = 0.44051E+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 = 332.91068707
-Hartree energ DENC = -2671.76649787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84380247
PAW double counting = 7099694.02565527 -7099141.55593102
entropy T*S EENTRO = 0.02350634
eigenvalues EBANDS = -806.75280185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12860316 eV
energy without entropy = 909.10509682 energy(sigma->0) = 909.12076771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120814E+02 (-0.1652208E+02)
number of electron 135.9999990 magnetization 0.3079689
augmentation part -7.6272046 magnetization -0.7185713
Broyden mixing:
rms(total) = 0.55890E+02 rms(broyden)= 0.55890E+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 = 332.91068707
-Hartree energ DENC = -2732.25656018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87963876
PAW double counting = 8926547.87288944 -8925996.22756505
entropy T*S EENTRO = -0.04277217
eigenvalues EBANDS = -759.54436382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.92046421 eV
energy without entropy = 897.96323638 energy(sigma->0) = 897.93472160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302308E+02 (-0.5249194E+01)
number of electron 135.9999990 magnetization 0.3052205
augmentation part -7.8486714 magnetization -0.1340783
Broyden mixing:
rms(total) = 0.38466E+02 rms(broyden)= 0.38466E+02
rms(prec ) = 0.38496E+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 = 332.91068707
-Hartree energ DENC = -2706.24378902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35415585
PAW double counting = 8086888.44568726 -8086336.57654407
entropy T*S EENTRO = 0.01306459
eigenvalues EBANDS = -762.33919183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.94354586 eV
energy without entropy = 920.93048127 energy(sigma->0) = 920.93919099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388608E+01 (-0.1253009E+01)
number of electron 135.9999991 magnetization 0.3131389
augmentation part -7.9206855 magnetization -0.0861653
Broyden mixing:
rms(total) = 0.36040E+02 rms(broyden)= 0.36040E+02
rms(prec ) = 0.36071E+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 = 332.91068707
-Hartree energ DENC = -2703.70058572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50863456
PAW double counting = 8146485.44850544 -8145933.51314891
entropy T*S EENTRO = 0.00807025
eigenvalues EBANDS = -766.17774366
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.55493760 eV
energy without entropy = 919.54686735 energy(sigma->0) = 919.55224752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3582263E+01 (-0.3099979E+01)
number of electron 135.9999993 magnetization 0.3393006
augmentation part -7.8623116 magnetization -0.5592956
Broyden mixing:
rms(total) = 0.26936E+02 rms(broyden)= 0.26936E+02
rms(prec ) = 0.26959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
0.9805 0.9805 0.4026 0.4026 0.3901 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2694.16856086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45542941
PAW double counting = 6301002.75758269 -6300450.80286438
entropy T*S EENTRO = -0.01610045
eigenvalues EBANDS = -772.17590146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13720089 eV
energy without entropy = 923.15330134 energy(sigma->0) = 923.14256771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2031866E+00 (-0.1482016E+01)
number of electron 135.9999993 magnetization 0.3173420
augmentation part -7.8742258 magnetization -1.0436230
Broyden mixing:
rms(total) = 0.37653E+02 rms(broyden)= 0.37653E+02
rms(prec ) = 0.37660E+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 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2690.00049566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43311939
PAW double counting = 5943437.50675287 -5942885.49570813
entropy T*S EENTRO = 0.02919541
eigenvalues EBANDS = -776.26471234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.34038751 eV
energy without entropy = 923.31119210 energy(sigma->0) = 923.33065571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3074887E+01 (-0.1152172E+01)
number of electron 135.9999993 magnetization 0.3076935
augmentation part -7.8745514 magnetization -0.0554322
Broyden mixing:
rms(total) = 0.35458E+02 rms(broyden)= 0.35458E+02
rms(prec ) = 0.35491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
0.9976 0.9976 0.4352 0.4352 0.3691 0.2535 0.1694 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2688.81801442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47056846
PAW double counting = 5892698.59161257 -5892146.56382573
entropy T*S EENTRO = -0.05184903
eigenvalues EBANDS = -780.42032946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26550023 eV
energy without entropy = 920.31734926 energy(sigma->0) = 920.28278324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6332144E+00 (-0.1069492E+00)
number of electron 135.9999993 magnetization 0.2244861
augmentation part -7.8781806 magnetization -0.0885468
Broyden mixing:
rms(total) = 0.35443E+02 rms(broyden)= 0.35443E+02
rms(prec ) = 0.35470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
1.0359 1.0359 0.5031 0.4316 0.4316 0.3689 0.2048 0.2710 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2688.67923280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46092822
PAW double counting = 5897093.78673087 -5896541.76056091
entropy T*S EENTRO = -0.03655028
eigenvalues EBANDS = -779.94921881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89871462 eV
energy without entropy = 920.93526490 energy(sigma->0) = 920.91089805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4538410E+01 (-0.1091793E+01)
number of electron 135.9999992 magnetization 0.0720087
augmentation part -7.8720428 magnetization 0.0203332
Broyden mixing:
rms(total) = 0.35024E+02 rms(broyden)= 0.35024E+02
rms(prec ) = 0.35091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
1.0744 1.0744 0.6628 0.5133 0.5133 0.3969 0.3969 0.3216 0.2086 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2691.62231744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23654902
PAW double counting = 5731695.44314575 -5731143.49600301
entropy T*S EENTRO = 0.01018459
eigenvalues EBANDS = -781.73663111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.36030452 eV
energy without entropy = 916.35011993 energy(sigma->0) = 916.35690965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8137063E+00 (-0.8062931E+00)
number of electron 135.9999992 magnetization -0.2314622
augmentation part -7.8921199 magnetization 0.1505522
Broyden mixing:
rms(total) = 0.32928E+02 rms(broyden)= 0.32928E+02
rms(prec ) = 0.33007E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.4406 1.4406 0.7923 0.4772 0.4772 0.5666 0.5666 0.3902 0.2584 0.2584
0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2697.20599610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.72098165
PAW double counting = 5298051.98078180 -5297500.16048845
entropy T*S EENTRO = -0.03872618
eigenvalues EBANDS = -777.30646594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.54659825 eV
energy without entropy = 915.58532442 energy(sigma->0) = 915.55950697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2526693E+01 (-0.3878999E+01)
number of electron 135.9999993 magnetization -0.6634817
augmentation part -7.8148775 magnetization 1.5473678
Broyden mixing:
rms(total) = 0.42125E+02 rms(broyden)= 0.42125E+02
rms(prec ) = 0.42156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.4487 1.4487 0.8622 0.6267 0.6267 0.4457 0.4457 0.4518 0.2930 0.2930
0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2701.87831463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77946867
PAW double counting = 4277328.94934196 -4276777.37427680
entropy T*S EENTRO = -0.00024650
eigenvalues EBANDS = -770.84221895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.07329118 eV
energy without entropy = 918.07353767 energy(sigma->0) = 918.07337334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.7555066E+01 (-0.3670517E+01)
number of electron 135.9999994 magnetization -0.8544903
augmentation part -7.8562173 magnetization 1.7249999
Broyden mixing:
rms(total) = 0.45171E+02 rms(broyden)= 0.45171E+02
rms(prec ) = 0.45183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5723
1.4512 1.4512 0.8756 0.6111 0.6111 0.4393 0.4393 0.4428 0.2697 0.2697
0.2040 0.1876 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2707.03860117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.93294832
PAW double counting = 4114482.20974748 -4113930.71459219
entropy T*S EENTRO = 0.04675565
eigenvalues EBANDS = -760.94047951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.62835671 eV
energy without entropy = 925.58160106 energy(sigma->0) = 925.61277149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2595217E+01 (-0.5235439E+00)
number of electron 135.9999994 magnetization -1.0775723
augmentation part -7.8649052 magnetization 1.6276368
Broyden mixing:
rms(total) = 0.46780E+02 rms(broyden)= 0.46780E+02
rms(prec ) = 0.46795E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
1.4646 1.4646 0.8567 0.7192 0.7192 0.4215 0.4215 0.3993 0.3832 0.3832
0.2485 0.2485 0.2426 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2707.92569860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.43385405
PAW double counting = 4028914.99545284 -4028363.53752073
entropy T*S EENTRO = -0.00149066
eigenvalues EBANDS = -759.87178996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.22357361 eV
energy without entropy = 928.22506427 energy(sigma->0) = 928.22407050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8793237E+01 (-0.9519005E+00)
number of electron 135.9999992 magnetization -1.6210174
augmentation part -7.8080872 magnetization 1.6762008
Broyden mixing:
rms(total) = 0.46445E+02 rms(broyden)= 0.46445E+02
rms(prec ) = 0.46456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
1.5064 1.5064 0.8550 0.8461 0.8461 0.5136 0.4351 0.4351 0.4866 0.4866
0.4333 0.2838 0.2838 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2713.26893641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.16383903
PAW double counting = 3898508.00449694 -3897956.69500249
entropy T*S EENTRO = -0.02389949
eigenvalues EBANDS = -751.83448351
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.01681078 eV
energy without entropy = 937.04071027 energy(sigma->0) = 937.02477728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1196388E+02 (-0.3154227E+01)
number of electron 135.9999992 magnetization -1.7349879
augmentation part -7.7697683 magnetization 2.0354438
Broyden mixing:
rms(total) = 0.48654E+02 rms(broyden)= 0.48654E+02
rms(prec ) = 0.48667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
1.4788 1.4788 0.8811 0.9076 0.9076 0.5342 0.4392 0.4392 0.4924 0.4924
0.4148 0.2776 0.2776 0.2312 0.2312 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2721.04147614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.80094487
PAW double counting = 3683673.32514347 -3683122.44783156
entropy T*S EENTRO = -0.00551093
eigenvalues EBANDS = -744.04716725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.98068747 eV
energy without entropy = 948.98619840 energy(sigma->0) = 948.98252445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2852674E+01 (-0.3324437E+00)
number of electron 135.9999995 magnetization -1.7659650
augmentation part -7.9643374 magnetization 0.4692468
Broyden mixing:
rms(total) = 0.48197E+02 rms(broyden)= 0.48197E+02
rms(prec ) = 0.48213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5758
1.4864 1.4864 0.8977 0.9033 0.9033 0.5275 0.4397 0.4397 0.4911 0.4911
0.4268 0.2796 0.2796 0.2353 0.2353 0.1331 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2721.53529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.07887063
PAW double counting = 3669230.00981546 -3668682.33717122
entropy T*S EENTRO = -0.02987583
eigenvalues EBANDS = -745.89906342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.12801316 eV
energy without entropy = 946.15788900 energy(sigma->0) = 946.13797178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5480422E+01 (-0.5209901E+01)
number of electron 135.9999992 magnetization -1.7214319
augmentation part -7.7682691 magnetization 1.5951261
Broyden mixing:
rms(total) = 0.48614E+02 rms(broyden)= 0.48614E+02
rms(prec ) = 0.48628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
1.4871 1.4871 0.8926 0.9051 0.9051 0.5263 0.4397 0.4397 0.4898 0.4898
0.4257 0.2795 0.2795 0.2348 0.2348 0.1490 0.1490 0.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2721.53313418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.56233474
PAW double counting = 3632300.15308981 -3631749.46524567
entropy T*S EENTRO = -0.02449950
eigenvalues EBANDS = -743.95791509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.60843540 eV
energy without entropy = 951.63293490 energy(sigma->0) = 951.61660190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1207810E+01 (-0.6331286E+00)
number of electron 135.9999992 magnetization -1.5469697
augmentation part -7.7588703 magnetization 1.8492377
Broyden mixing:
rms(total) = 0.47540E+02 rms(broyden)= 0.47540E+02
rms(prec ) = 0.47553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
1.4726 1.4726 0.8351 0.8351 1.0218 1.0218 0.5691 0.4476 0.4476 0.5169
0.5169 0.4450 0.3061 0.3061 0.2838 0.2838 0.2422 0.2422 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2722.17951232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.88209217
PAW double counting = 3712675.79731994 -3712124.77566154
entropy T*S EENTRO = -0.01985466
eigenvalues EBANDS = -743.12242904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.81624497 eV
energy without entropy = 952.83609963 energy(sigma->0) = 952.82286319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4427300E+01 (-0.8956403E-01)
number of electron 135.9999992 magnetization -1.4210218
augmentation part -7.7560457 magnetization 2.2055180
Broyden mixing:
rms(total) = 0.44066E+02 rms(broyden)= 0.44066E+02
rms(prec ) = 0.44078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.5230 1.5230 1.0253 1.0253 1.0290 1.0290 0.5598 0.4508 0.4508 0.5344
0.5344 0.3419 0.3419 0.3583 0.3583 0.3141 0.3141 0.2450 0.2450 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2721.22697200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.41889301
PAW double counting = 3943863.68093113 -3943312.54508150
entropy T*S EENTRO = -0.02442485
eigenvalues EBANDS = -743.07508948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.38894505 eV
energy without entropy = 948.41336990 energy(sigma->0) = 948.39708667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4792038E+01 (-0.3339221E+00)
number of electron 135.9999992 magnetization -1.4534267
augmentation part -7.7705514 magnetization 2.3845763
Broyden mixing:
rms(total) = 0.39395E+02 rms(broyden)= 0.39395E+02
rms(prec ) = 0.39406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
1.7170 1.7170 1.1749 1.1749 0.5561 0.7896 0.7896 0.7671 0.7671 0.4416
0.4416 0.4668 0.4668 0.4780 0.3513 0.3513 0.2926 0.2926 0.2441 0.2441
0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2720.55224464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43218048
PAW double counting = 4250489.14209898 -4249937.91558532
entropy T*S EENTRO = -0.00107424
eigenvalues EBANDS = -742.64258167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.59690739 eV
energy without entropy = 943.59798163 energy(sigma->0) = 943.59726547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5196234E+00 (-0.5907681E+00)
number of electron 135.9999992 magnetization -0.9577632
augmentation part -7.7705758 magnetization 3.1413264
Broyden mixing:
rms(total) = 0.34605E+02 rms(broyden)= 0.34605E+02
rms(prec ) = 0.34611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.8662 1.8662 1.2761 1.2761 0.5552 0.7913 0.7913 0.8008 0.8008 0.4441
0.4441 0.5044 0.5044 0.4902 0.3471 0.3471 0.3525 0.2983 0.2983 0.2443
0.2443 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2728.80065745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29470418
PAW double counting = 4409898.90448556 -4409348.32753161
entropy T*S EENTRO = -0.01448536
eigenvalues EBANDS = -733.34905098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.11653074 eV
energy without entropy = 944.13101611 energy(sigma->0) = 944.12135920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.9042957E+01 (-0.2492431E+01)
number of electron 135.9999994 magnetization -0.4570522
augmentation part -7.8622885 magnetization 3.7825449
Broyden mixing:
rms(total) = 0.30431E+02 rms(broyden)= 0.30431E+02
rms(prec ) = 0.30440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.9198 1.9198 1.3107 1.3107 0.5549 0.7832 0.7832 0.8144 0.8144 0.4422
0.4422 0.4896 0.4329 0.4329 0.3634 0.3634 0.3609 0.3609 0.2925 0.2925
0.2443 0.2443 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2729.13435277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.89084842
PAW double counting = 4744117.75985124 -4743566.71505014
entropy T*S EENTRO = -0.01195448
eigenvalues EBANDS = -734.93254679
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.07357340 eV
energy without entropy = 935.08552788 energy(sigma->0) = 935.07755823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2105551E+01 (-0.1864481E+01)
number of electron 135.9999996 magnetization -0.2545732
augmentation part -7.8632248 magnetization 2.7695688
Broyden mixing:
rms(total) = 0.28364E+02 rms(broyden)= 0.28364E+02
rms(prec ) = 0.28383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
1.9312 1.9312 1.3183 1.3183 0.5548 0.7810 0.7810 0.8128 0.8128 0.4381
0.4381 0.4914 0.4451 0.4451 0.3380 0.3380 0.3380 0.3380 0.2907 0.2907
0.2437 0.2437 0.2574 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2727.94252163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.97538461
PAW double counting = 5202435.72756028 -5201884.37794763
entropy T*S EENTRO = 0.01795941
eigenvalues EBANDS = -738.48011817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.96802241 eV
energy without entropy = 932.95006300 energy(sigma->0) = 932.96203594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9501528E+00 (-0.8922593E+00)
number of electron 135.9999994 magnetization -0.1305857
augmentation part -7.8792583 magnetization 1.5869748
Broyden mixing:
rms(total) = 0.28305E+02 rms(broyden)= 0.28305E+02
rms(prec ) = 0.28318E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
1.9371 1.9371 1.3206 1.3206 0.5547 0.7683 0.7683 0.8280 0.8280 0.3599
0.3599 0.4418 0.4418 0.4841 0.4450 0.4450 0.3312 0.3312 0.3496 0.3496
0.2928 0.2928 0.2443 0.2443 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2726.04611926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94692057
PAW double counting = 5297569.39151466 -5297017.99885180
entropy T*S EENTRO = 0.02174457
eigenvalues EBANDS = -740.50166711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.91817526 eV
energy without entropy = 933.89643069 energy(sigma->0) = 933.91092707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1579343E+01 (-0.1894248E+00)
number of electron 135.9999994 magnetization -0.1495360
augmentation part -7.8685317 magnetization 1.5611744
Broyden mixing:
rms(total) = 0.28153E+02 rms(broyden)= 0.28153E+02
rms(prec ) = 0.28168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.9402 1.9402 1.3220 1.3220 0.5547 0.7670 0.7670 0.8250 0.8250 0.4413
0.4413 0.3602 0.3602 0.4452 0.4452 0.4825 0.3285 0.3285 0.3462 0.3462
0.2926 0.2926 0.2443 0.2443 0.1387 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2726.58365940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.65449130
PAW double counting = 5361680.77605069 -5361129.19339417
entropy T*S EENTRO = 0.01298036
eigenvalues EBANDS = -741.01712908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.33883187 eV
energy without entropy = 932.32585151 energy(sigma->0) = 932.33450508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6504771E+00 (-0.6620717E-01)
number of electron 135.9999994 magnetization -0.0914816
augmentation part -7.8812066 magnetization 1.6742602
Broyden mixing:
rms(total) = 0.28175E+02 rms(broyden)= 0.28175E+02
rms(prec ) = 0.28189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
1.9225 1.9225 1.3225 1.3225 0.5546 0.8455 0.8455 0.7064 0.7064 0.5570
0.5570 0.4438 0.4438 0.4757 0.4445 0.4445 0.3848 0.3848 0.3575 0.3575
0.2935 0.2935 0.2442 0.2442 0.2796 0.1387 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2726.40954637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.44310480
PAW double counting = 5370245.65107969 -5369694.07520767
entropy T*S EENTRO = 0.01970593
eigenvalues EBANDS = -740.75209258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.98930896 eV
energy without entropy = 932.96960303 energy(sigma->0) = 932.98274032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3984541E+00 (-0.2567600E+00)
number of electron 135.9999994 magnetization -0.0727099
augmentation part -7.8843989 magnetization 1.9746519
Broyden mixing:
rms(total) = 0.27342E+02 rms(broyden)= 0.27342E+02
rms(prec ) = 0.27358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
1.9018 1.9018 1.3139 1.3139 0.5545 0.6618 0.6618 0.8451 0.8451 0.7118
0.7118 0.4452 0.4452 0.4409 0.4409 0.4738 0.4205 0.4205 0.3556 0.3556
0.2444 0.2444 0.2896 0.2896 0.2790 0.2790 0.1387 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2728.37604636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.77751994
PAW double counting = 5582858.49018881 -5582306.90310638
entropy T*S EENTRO = -0.00808562
eigenvalues EBANDS = -738.83305042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.59085484 eV
energy without entropy = 932.59894046 energy(sigma->0) = 932.59355005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1438138E+01 (-0.1285445E+00)
number of electron 135.9999994 magnetization 0.1613845
augmentation part -7.8799270 magnetization 2.1987670
Broyden mixing:
rms(total) = 0.26916E+02 rms(broyden)= 0.26916E+02
rms(prec ) = 0.26931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.8863 1.8863 1.3007 1.3007 0.9107 0.9107 0.5544 0.7747 0.7747 0.8390
0.8390 0.4748 0.4748 0.4466 0.4466 0.4786 0.4786 0.4673 0.3365 0.3365
0.3643 0.3643 0.2443 0.2443 0.2948 0.2948 0.3247 0.1387 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2727.90532584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.15984320
PAW double counting = 5549401.97183217 -5548850.41666224
entropy T*S EENTRO = -0.01854215
eigenvalues EBANDS = -739.31721630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.15271720 eV
energy without entropy = 931.17125935 energy(sigma->0) = 931.15889792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.9421286E+00 (-0.1254620E+01)
number of electron 135.9999994 magnetization 0.5401925
augmentation part -7.8774502 magnetization 1.9221907
Broyden mixing:
rms(total) = 0.26785E+02 rms(broyden)= 0.26785E+02
rms(prec ) = 0.26794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
1.9137 1.9137 1.2957 1.2957 1.0164 1.0164 0.5544 0.7548 0.7548 0.8478
0.8478 0.5376 0.5376 0.4463 0.4463 0.4571 0.4571 0.4672 0.4362 0.4362
0.3439 0.3439 0.2443 0.2443 0.2960 0.2960 0.3289 0.3289 0.1387 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2726.49320085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.66486507
PAW double counting = 5464338.21629092 -5463786.74535596
entropy T*S EENTRO = -0.01183172
eigenvalues EBANDS = -740.08892343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.21058865 eV
energy without entropy = 930.22242037 energy(sigma->0) = 930.21453255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7482434E+00 (-0.6150113E+00)
number of electron 135.9999994 magnetization 0.9213159
augmentation part -7.8783847 magnetization 1.8370169
Broyden mixing:
rms(total) = 0.26665E+02 rms(broyden)= 0.26665E+02
rms(prec ) = 0.26674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
1.9149 1.9149 1.2928 1.2928 1.0542 1.0542 0.5544 0.8472 0.8472 0.7446
0.7446 0.5630 0.5630 0.4461 0.4461 0.4427 0.4427 0.4397 0.4397 0.4600
0.3453 0.3453 0.3103 0.3103 0.2946 0.2946 0.2443 0.2443 0.2053 0.1387
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2725.75103328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.18932287
PAW double counting = 5502601.80651167 -5502050.33651667
entropy T*S EENTRO = 0.00439943
eigenvalues EBANDS = -740.57368100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.95883204 eV
energy without entropy = 930.95443261 energy(sigma->0) = 930.95736556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3777905E+01 (-0.1054346E+01)
number of electron 135.9999995 magnetization 1.0268595
augmentation part -7.8895189 magnetization 2.1570779
Broyden mixing:
rms(total) = 0.26639E+02 rms(broyden)= 0.26639E+02
rms(prec ) = 0.26647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
1.9103 1.9103 1.2887 1.2887 1.0927 1.0927 0.5543 0.8476 0.8476 0.7441
0.7441 0.5492 0.5492 0.4454 0.4454 0.4469 0.4469 0.4593 0.4297 0.4297
0.3441 0.3441 0.3288 0.3288 0.2959 0.2959 0.2443 0.2443 0.3084 0.3084
0.2053 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2724.49457766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.98642228
PAW double counting = 5441967.36957879 -5441415.92181738
entropy T*S EENTRO = 0.02604328
eigenvalues EBANDS = -740.25454213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.73673739 eV
energy without entropy = 934.71069411 energy(sigma->0) = 934.72805629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2073983E+01 (-0.2142674E+00)
number of electron 135.9999995 magnetization 1.1682080
augmentation part -7.8786760 magnetization 2.3834410
Broyden mixing:
rms(total) = 0.26497E+02 rms(broyden)= 0.26497E+02
rms(prec ) = 0.26505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.9040 1.9040 1.2828 1.2828 1.1615 1.1615 0.5543 0.8446 0.8446 0.7488
0.7488 0.5392 0.5392 0.4700 0.4700 0.4461 0.4461 0.4729 0.4729 0.2054
0.4336 0.4336 0.4543 0.3426 0.3426 0.3332 0.3332 0.2955 0.2955 0.2443
0.2443 0.1387 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2724.28403750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.70947033
PAW double counting = 5380898.94673812 -5380347.53536995
entropy T*S EENTRO = 0.02223121
eigenvalues EBANDS = -739.62784610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.81072021 eV
energy without entropy = 936.78848900 energy(sigma->0) = 936.80330980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2603140E+01 (-0.1213686E+00)
number of electron 135.9999995 magnetization 1.6075965
augmentation part -7.8679437 magnetization 3.0266240
Broyden mixing:
rms(total) = 0.26595E+02 rms(broyden)= 0.26595E+02
rms(prec ) = 0.26603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.9749 1.9749 1.2724 1.2724 1.3614 1.3614 0.5543 0.7940 0.7940 0.8140
0.8140 0.8110 0.8110 0.5930 0.5930 0.5170 0.5170 0.4481 0.4481 0.4668
0.4668 0.4670 0.3406 0.3406 0.3910 0.3910 0.2443 0.2443 0.2954 0.2954
0.3378 0.3378 0.2054 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2724.46881217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.88195283
PAW double counting = 5332029.60151499 -5331478.22794018
entropy T*S EENTRO = 0.00361883
eigenvalues EBANDS = -738.61104339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.41386000 eV
energy without entropy = 939.41024118 energy(sigma->0) = 939.41265373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.6741344E+01 (-0.6345553E+00)
number of electron 135.9999994 magnetization 1.5566341
augmentation part -7.8388832 magnetization 2.9969162
Broyden mixing:
rms(total) = 0.26084E+02 rms(broyden)= 0.26084E+02
rms(prec ) = 0.26092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
1.9821 1.9821 1.4304 1.4304 1.2696 1.2696 0.8390 0.8390 0.5543 0.8241
0.8241 0.8197 0.8197 0.5971 0.5971 0.5139 0.5139 0.4482 0.4482 0.4704
0.4704 0.4609 0.3406 0.3406 0.3862 0.3862 0.2443 0.2443 0.2954 0.2954
0.3373 0.3262 0.2054 0.1387 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2727.66871061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.99054552
PAW double counting = 5274294.82943449 -5273743.79187107
entropy T*S EENTRO = -0.01661299
eigenvalues EBANDS = -735.20496541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.15520366 eV
energy without entropy = 946.17181665 energy(sigma->0) = 946.16074132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2972054E+01 (-0.3260044E+00)
number of electron 135.9999994 magnetization 1.6549219
augmentation part -7.8113234 magnetization 2.8179041
Broyden mixing:
rms(total) = 0.25919E+02 rms(broyden)= 0.25919E+02
rms(prec ) = 0.25927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.9796 1.9796 1.4297 1.4297 1.2694 1.2694 0.8483 0.8483 0.5543 0.8336
0.8336 0.8129 0.8129 0.5997 0.5997 0.5161 0.5161 0.4482 0.4482 0.4746
0.4746 0.4279 0.3409 0.3409 0.3836 0.3836 0.3582 0.2954 0.2954 0.2443
0.2443 0.3010 0.2054 0.1387 0.1953 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2729.20037650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52991530
PAW double counting = 5148798.58088074 -5148247.37975982
entropy T*S EENTRO = -0.02037898
eigenvalues EBANDS = -734.26577566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.18314922 eV
energy without entropy = 943.20352821 energy(sigma->0) = 943.18994222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.3438333E+01 (-0.2867140E+00)
number of electron 135.9999993 magnetization 1.7830493
augmentation part -7.7884139 magnetization 2.5780266
Broyden mixing:
rms(total) = 0.25979E+02 rms(broyden)= 0.25979E+02
rms(prec ) = 0.25989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.9870 1.9870 1.5398 1.5398 1.2667 1.2667 0.9158 0.9158 0.5543 0.8580
0.8580 0.7929 0.7929 0.6309 0.6309 0.5048 0.5048 0.4491 0.4491 0.3935
0.3935 0.4712 0.4712 0.3410 0.3410 0.4356 0.3904 0.3904 0.2443 0.2443
0.2954 0.2954 0.3446 0.3446 0.2054 0.1387 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2728.11825050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.08211143
PAW double counting = 5194311.73903584 -5193760.54650657
entropy T*S EENTRO = -0.00451017
eigenvalues EBANDS = -734.36464980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.62148213 eV
energy without entropy = 946.62599230 energy(sigma->0) = 946.62298552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3471120E+01 (-0.4081417E+00)
number of electron 135.9999992 magnetization 1.8818112
augmentation part -7.7682452 magnetization 2.1394878
Broyden mixing:
rms(total) = 0.25664E+02 rms(broyden)= 0.25664E+02
rms(prec ) = 0.25673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.9807 1.9807 1.6338 1.6338 1.2654 1.2654 0.9944 0.9944 0.9456 0.9456
0.5543 0.6996 0.6996 0.7840 0.7840 0.5400 0.5400 0.4480 0.4480 0.4976
0.4976 0.4519 0.4519 0.3966 0.3966 0.3673 0.3673 0.2443 0.2443 0.2953
0.2953 0.3400 0.3400 0.3465 0.3465 0.2054 0.1387 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2729.73271424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05663899
PAW double counting = 5031755.40831696 -5031204.24234503
entropy T*S EENTRO = -0.00675807
eigenvalues EBANDS = -733.21797293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.15036247 eV
energy without entropy = 943.15712054 energy(sigma->0) = 943.15261516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3811720E+01 (-0.9481920E+00)
number of electron 135.9999991 magnetization 1.9006366
augmentation part -7.7609144 magnetization 2.2124133
Broyden mixing:
rms(total) = 0.26157E+02 rms(broyden)= 0.26157E+02
rms(prec ) = 0.26172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6555
1.9820 1.9820 1.6365 1.6365 1.2653 1.2653 0.9966 0.9966 0.9424 0.9424
0.5543 0.6977 0.6977 0.7838 0.7838 0.5398 0.5398 0.4480 0.4480 0.4990
0.4990 0.4523 0.4523 0.3918 0.3918 0.3712 0.3712 0.2443 0.2443 0.2953
0.2953 0.3403 0.3403 0.3383 0.3383 0.2054 0.1387 0.0609 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.42839961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.00547158
PAW double counting = 4662907.96385451 -4662356.98402545
entropy T*S EENTRO = -0.01435990
eigenvalues EBANDS = -730.19143067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.33864206 eV
energy without entropy = 939.35300196 energy(sigma->0) = 939.34342869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3500989E+00 (-0.8044841E-01)
number of electron 135.9999991 magnetization 1.9517500
augmentation part -7.7576404 magnetization 2.2156111
Broyden mixing:
rms(total) = 0.26372E+02 rms(broyden)= 0.26372E+02
rms(prec ) = 0.26386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.0506 2.0506 1.5879 1.5879 1.2657 1.2657 0.9706 0.9706 0.9558 0.9558
0.5543 0.6972 0.6972 0.7656 0.7656 0.5367 0.5367 0.4481 0.4481 0.4775
0.4775 0.4549 0.4549 0.3668 0.3668 0.3397 0.3397 0.3877 0.3877 0.3646
0.3646 0.2953 0.2953 0.2443 0.2443 0.3017 0.2054 0.1387 0.1565 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.51639678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.64406068
PAW double counting = 4680006.97629536 -4679455.99226126
entropy T*S EENTRO = -0.01589952
eigenvalues EBANDS = -730.11741095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.68874093 eV
energy without entropy = 939.70464045 energy(sigma->0) = 939.69404077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2952292E+01 (-0.3770941E-01)
number of electron 135.9999991 magnetization 1.9507492
augmentation part -7.7590448 magnetization 2.5710557
Broyden mixing:
rms(total) = 0.26215E+02 rms(broyden)= 0.26215E+02
rms(prec ) = 0.26233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.0696 2.0696 1.5768 1.5768 1.2660 1.2660 0.9689 0.9689 0.9589 0.9589
0.5543 0.7038 0.7038 0.5082 0.7599 0.7599 0.5416 0.5416 0.4482 0.4482
0.4865 0.4865 0.2054 0.4569 0.4569 0.3528 0.3528 0.3403 0.3403 0.3945
0.3945 0.3632 0.3632 0.2953 0.2953 0.2443 0.2443 0.1387 0.1607 0.1607
0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.34315415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71513078
PAW double counting = 4723677.44838564 -4723126.45938670
entropy T*S EENTRO = -0.00513759
eigenvalues EBANDS = -730.28301782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.64103337 eV
energy without entropy = 942.64617096 energy(sigma->0) = 942.64274590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2347374E+00 (-0.6785745E-02)
number of electron 135.9999991 magnetization 1.9654567
augmentation part -7.7572292 magnetization 2.5249272
Broyden mixing:
rms(total) = 0.26232E+02 rms(broyden)= 0.26232E+02
rms(prec ) = 0.26249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.0273 2.0273 1.6200 1.6200 1.2651 1.2651 0.9682 0.9682 0.9413 0.9413
0.5543 0.6817 0.6817 0.7867 0.7867 0.5165 0.5165 0.5347 0.5347 0.2054
0.4483 0.4483 0.4709 0.4709 0.4554 0.4554 0.3561 0.3561 0.3976 0.3976
0.3409 0.3409 0.3587 0.3587 0.2953 0.2953 0.2443 0.2443 0.1387 0.2413
0.2413 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.18975015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90277885
PAW double counting = 4712260.15517709 -4711709.16236363
entropy T*S EENTRO = -0.00787001
eigenvalues EBANDS = -730.48459322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.40629600 eV
energy without entropy = 942.41416601 energy(sigma->0) = 942.40891933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6453264E-02 (-0.9446686E-02)
number of electron 135.9999991 magnetization 1.9464535
augmentation part -7.7567368 magnetization 2.4055535
Broyden mixing:
rms(total) = 0.25958E+02 rms(broyden)= 0.25958E+02
rms(prec ) = 0.25975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.0070 2.0070 1.6647 1.6647 1.2648 1.2648 0.9567 0.9567 0.9360 0.9360
0.5543 0.7080 0.7080 0.6763 0.6763 0.7988 0.7988 0.5379 0.5379 0.2054
0.4482 0.4482 0.4842 0.4842 0.4580 0.4580 0.3940 0.3940 0.3415 0.3415
0.3055 0.3055 0.3612 0.3612 0.2953 0.2953 0.2443 0.2443 0.2738 0.2738
0.1387 0.1516 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.02413615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91613773
PAW double counting = 4740489.18585745 -4739938.18587544
entropy T*S EENTRO = -0.01486947
eigenvalues EBANDS = -730.63056415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.41274926 eV
energy without entropy = 942.42761874 energy(sigma->0) = 942.41770575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5009278E+01 (-0.1826749E+00)
number of electron 135.9999991 magnetization 1.9117853
augmentation part -7.7600259 magnetization 1.8076596
Broyden mixing:
rms(total) = 0.25642E+02 rms(broyden)= 0.25642E+02
rms(prec ) = 0.25657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.0088 2.0088 1.6731 1.6731 1.2647 1.2647 0.9366 0.9366 0.7936 0.7936
0.5543 0.9354 0.9354 0.6825 0.6825 0.7980 0.7980 0.5388 0.5388 0.2054
0.4482 0.4482 0.4817 0.4817 0.4562 0.4562 0.3413 0.3413 0.3363 0.3363
0.3946 0.3946 0.3603 0.3603 0.2953 0.2953 0.2443 0.2443 0.2416 0.2416
0.1387 0.2312 0.2312 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.17012949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.27194622
PAW double counting = 4726242.10829323 -4725691.11138835
entropy T*S EENTRO = -0.03741007
eigenvalues EBANDS = -731.11242302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.40347083 eV
energy without entropy = 937.44088090 energy(sigma->0) = 937.41594086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4383936E+00 (-0.1631275E-01)
number of electron 135.9999991 magnetization 10.1213760
augmentation part -7.7633169 magnetization 9.9756361
Broyden mixing:
rms(total) = 0.25626E+02 rms(broyden)= 0.25626E+02
rms(prec ) = 0.25641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.6307 2.6307 0.9881 1.2272 1.2272 1.2269 1.2269 0.4972 0.4972 0.7765
0.7765 0.5831 0.5831 0.7923 0.7923 0.1944 0.8210 0.4597 0.4597 0.5549
0.5549 0.2752 0.2752 0.4571 0.4571 0.4973 0.4973 0.3527 0.3527 0.2498
0.2498 0.1290 0.1402 0.4150 0.4150 0.3834 0.3834 0.2773 0.3441 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2733.38864779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.76635558
PAW double counting = 4709266.73239319 -4708715.73773798
entropy T*S EENTRO = -0.03697744
eigenvalues EBANDS = -730.83607189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.96507727 eV
energy without entropy = 937.00205471 energy(sigma->0) = 936.97740308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6205986E+03 (-0.8182553E+03)
number of electron 135.9999991 magnetization 10.1226647
augmentation part -8.1990270 magnetization 7.9719525
Broyden mixing:
rms(total) = 0.91209E+03 rms(broyden)= 0.91209E+03
rms(prec ) = 0.91209E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.6316 2.6316 0.9925 1.2271 1.2271 1.2264 1.2264 0.4950 0.4950 0.7766
0.7766 0.5833 0.5833 0.7926 0.7926 0.8210 0.1944 0.4597 0.4597 0.5547
0.5547 0.0000 0.2755 0.2755 0.4565 0.4565 0.4974 0.4974 0.3524 0.3524
0.2498 0.2498 0.1290 0.1403 0.4156 0.4156 0.3834 0.3834 0.2773 0.3440
0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2767.45136765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.15257583
PAW double counting = 3803248.95521736 -3802721.95239395
entropy T*S EENTRO = 0.01346199
eigenvalues EBANDS = -1639.34953583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.36643251 eV
energy without entropy = 316.35297052 energy(sigma->0) = 316.36194518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5788678E+03 (-0.1169671E+03)
number of electron 135.9999995 magnetization 10.1203201
augmentation part -8.5295445 magnetization 3.6676271
Broyden mixing:
rms(total) = 0.76525E+03 rms(broyden)= 0.76525E+03
rms(prec ) = 0.76525E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
2.6312 2.6312 0.9954 1.2271 1.2271 1.2267 1.2267 0.7770 0.7770 0.4936
0.4936 0.7922 0.7922 0.5842 0.5842 0.8189 0.1944 0.5550 0.5550 0.4598
0.4598 0.2754 0.2754 0.0002 0.0002 0.4571 0.4571 0.4981 0.4981 0.3523
0.3523 0.2494 0.2494 0.1291 0.1402 0.4157 0.4157 0.3837 0.3837 0.2772
0.3441 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2767.96615758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.17516293
PAW double counting = 3794677.49386245 -3794157.02440273
entropy T*S EENTRO = -0.00873974
eigenvalues EBANDS = -1064.43398299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.23421711 eV
energy without entropy = 895.24295686 energy(sigma->0) = 895.23713036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.3509148E+02 (-0.1372462E+02)
number of electron 135.9999995 magnetization 10.1313792
augmentation part -8.5286377 magnetization 1.8345184
Broyden mixing:
rms(total) = 0.75733E+03 rms(broyden)= 0.75733E+03
rms(prec ) = 0.75733E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.6309 2.6309 0.9960 1.2274 1.2274 1.2266 1.2266 0.7770 0.7770 0.4935
0.4935 0.7942 0.7942 0.5840 0.5840 0.8142 0.1944 0.5549 0.5549 0.4597
0.4597 0.2753 0.2753 0.4992 0.4992 0.4576 0.4576 0.3529 0.3529 0.0006
0.0004 0.0004 0.2491 0.2491 0.1290 0.1403 0.4151 0.4151 0.3837 0.3837
0.2771 0.3439 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2767.96976581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.17193632
PAW double counting = 3794249.65823115 -3793725.39031897
entropy T*S EENTRO = 0.00510599
eigenvalues EBANDS = -1033.14796824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.32569521 eV
energy without entropy = 930.32058923 energy(sigma->0) = 930.32399322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.8235593E+02 (-0.4064191E+02)
number of electron 135.9999996 magnetization 10.1701773
augmentation part -8.5780173 magnetization 2.2273506
Broyden mixing:
rms(total) = 0.19109E+03 rms(broyden)= 0.19109E+03
rms(prec ) = 0.19111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
2.6297 2.6297 1.0019 1.2279 1.2279 1.2270 1.2270 0.7769 0.7769 0.4914
0.4914 0.7948 0.7948 0.5841 0.5841 0.8134 0.1944 0.5549 0.5549 0.4597
0.4597 0.2753 0.2753 0.4990 0.4990 0.4574 0.4574 0.3526 0.3526 0.2494
0.2494 0.4154 0.4154 0.3838 0.3838 0.3440 0.3440 0.2771 0.1403 0.1290
0.0005 0.0005 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2768.24252842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02816566
PAW double counting = 3795363.87796043 -3794841.07091520
entropy T*S EENTRO = 0.00793238
eigenvalues EBANDS = -950.91746610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1012.68162351 eV
energy without entropy = 1012.67369113 energy(sigma->0) = 1012.67897938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3802374E+04 (-0.4295033E+03)
number of electron 135.9999995 magnetization 7.9248896
augmentation part -8.5594077 magnetization 0.4611456
Broyden mixing:
rms(total) = 0.16230E+03 rms(broyden)= 0.16230E+03
rms(prec ) = 0.16233E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
2.7177 2.0047 1.6500 1.1664 1.1664 0.8257 0.8257 0.8482 0.8482 0.3667
0.8324 0.6087 0.6087 0.6070 0.6070 0.1907 0.3708 0.3708 0.5635 0.2002
0.2002 0.4833 0.4833 0.3397 0.3397 0.2735 0.2735 0.3941 0.3941 0.3615
0.3615 0.2699 0.2509 0.1344 0.1573 0.0040 0.0044 0.0008 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2768.02772330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.23897131
PAW double counting = 3783703.56853154 -3783362.63073836
entropy T*S EENTRO = 0.00031552
eigenvalues EBANDS = -4562.84047244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2789.69264096 eV
energy without entropy = -2789.69295648 energy(sigma->0) = -2789.69274613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4041292E+04 (-0.6026600E+03)
number of electron 135.9999984 magnetization 6.7126050
augmentation part -7.7102156 magnetization 2.6540823
Broyden mixing:
rms(total) = 0.50695E+02 rms(broyden)= 0.50694E+02
rms(prec ) = 0.50765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
2.7019 1.8973 1.6859 1.1626 1.1626 0.7897 0.7897 0.8385 0.8385 0.3987
0.6283 0.6283 0.5582 0.5582 0.6655 0.6088 0.1917 0.5224 0.5224 0.3548
0.3548 0.4168 0.4168 0.3574 0.3574 0.3689 0.3689 0.1959 0.1959 0.3267
0.2791 0.2791 0.2241 0.1523 0.1523 0.0744 0.0394 0.0394 0.0011 0.0011
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2790.22594432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.76589679
PAW double counting = 3084561.77902683 -3083998.04324571
entropy T*S EENTRO = 0.00370669
eigenvalues EBANDS = -719.67830439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1251.59961066 eV
energy without entropy = 1251.59590397 energy(sigma->0) = 1251.59837509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1610163E+04 (-0.1320164E+04)
number of electron 135.9999988 magnetization 6.7106365
augmentation part -7.5866072 magnetization -1.9442829
Broyden mixing:
rms(total) = 0.81531E+03 rms(broyden)= 0.81531E+03
rms(prec ) = 0.81531E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
2.7021 1.8970 1.6860 1.1626 1.1626 0.7896 0.7896 0.8384 0.8384 0.3981
0.6281 0.6281 0.5584 0.5584 0.6662 0.6075 0.1917 0.5226 0.5226 0.3546
0.3546 0.4169 0.4169 0.3579 0.3579 0.1956 0.1956 0.3688 0.3688 0.2790
0.2790 0.3266 0.2239 0.1524 0.1524 0.0743 0.0395 0.0395 0.0011 0.0011
0.0003 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2792.60895305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -38.55726845
PAW double counting = 2909614.57841792 -2909078.25878905
entropy T*S EENTRO = -0.00005213
eigenvalues EBANDS = -2176.71550139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.56367138 eV
energy without entropy = -358.56361926 energy(sigma->0) = -358.56365401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4726951E+03 (-0.2145144E+03)
number of electron 135.9999989 magnetization 6.7135508
augmentation part -7.6498751 magnetization 0.5331712
Broyden mixing:
rms(total) = 0.95164E+03 rms(broyden)= 0.95164E+03
rms(prec ) = 0.95164E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
2.7020 1.8972 1.6857 1.1629 1.1629 0.7896 0.7896 0.8380 0.8380 0.3987
0.6280 0.6280 0.5583 0.5583 0.6694 0.6041 0.1917 0.5228 0.5228 0.3550
0.3550 0.4170 0.4170 0.3581 0.3581 0.1959 0.1959 0.3688 0.3688 0.3266
0.2788 0.2788 0.2240 0.1524 0.1524 0.0738 0.0395 0.0395 0.0011 0.0011
0.0001 0.0007 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2792.64043558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.22371325
PAW double counting = 2909626.61163363 -2909086.81261861
entropy T*S EENTRO = -0.00016131
eigenvalues EBANDS = -1710.80176396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.13141568 eV
energy without entropy = 114.13157699 energy(sigma->0) = 114.13146945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1965353E+04 (-0.6933703E+02)
number of electron 135.9999989 magnetization 6.6847370
augmentation part -7.7738643 magnetization 1.7391598
Broyden mixing:
rms(total) = 0.10437E+04 rms(broyden)= 0.10437E+04
rms(prec ) = 0.10437E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
2.7021 1.8976 1.6858 1.1629 1.1629 0.7900 0.7900 0.8381 0.8381 0.3986
0.6280 0.6280 0.5583 0.5583 0.6689 0.6040 0.1917 0.5228 0.5228 0.3551
0.3551 0.4171 0.4171 0.3577 0.3577 0.1960 0.1960 0.3687 0.3687 0.2790
0.2790 0.3265 0.2241 0.1525 0.1525 0.0739 0.0395 0.0395 0.0011 0.0011
0.0008 0.0006 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2792.81293720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -28.98079347
PAW double counting = 2910181.29839516 -2909648.85492600
entropy T*S EENTRO = 0.02475674
eigenvalues EBANDS = -3674.89476110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1851.22179109 eV
energy without entropy = -1851.24654783 energy(sigma->0) = -1851.23004334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2803726E+04 (-0.1531874E+04)
number of electron 135.9999996 magnetization 5.6317688
augmentation part -9.2947118 magnetization -0.8529309
Broyden mixing:
rms(total) = 0.93888E+03 rms(broyden)= 0.93887E+03
rms(prec ) = 0.93888E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
2.1962 1.9246 1.2089 1.2089 0.7641 0.7641 0.5162 0.5162 0.6190 0.6190
0.6119 0.6119 0.4554 0.4554 0.5399 0.5399 0.1860 0.1860 0.4891 0.1912
0.1912 0.3038 0.3038 0.3793 0.2388 0.2388 0.3474 0.3285 0.2572 0.1403
0.0669 0.0450 0.0450 0.0061 0.0029 0.0008 0.0011 0.0011 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2793.65790201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.33814120
PAW double counting = 2902135.68983155 -2901427.91249031
entropy T*S EENTRO = 0.01313181
eigenvalues EBANDS = -1050.28878534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.50411926 eV
energy without entropy = 952.49098744 energy(sigma->0) = 952.49974199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.8560162E+02 (-0.7653931E+02)
number of electron 135.9999988 magnetization 2.4338091
augmentation part -7.7860600 magnetization -1.4501536
Broyden mixing:
rms(total) = 0.51956E+02 rms(broyden)= 0.51956E+02
rms(prec ) = 0.52017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4454
2.1822 1.9473 1.2175 1.2175 0.8125 0.8125 0.4776 0.4776 0.6102 0.6102
0.2956 0.5156 0.5156 0.6158 0.6158 0.2079 0.5377 0.5377 0.3605 0.3605
0.4768 0.1766 0.1766 0.3628 0.3628 0.3070 0.3070 0.2510 0.2510 0.2070
0.2070 0.1568 0.0378 0.0378 0.0068 0.0033 0.0011 0.0011 0.0008 0.0005
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.91068707
-Hartree energ DENC = -2803.72203994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -91.15295609
PAW double counting = 3269659.48001625 -3269110.24866859
entropy T*S EENTRO = -0.00127773
eigenvalues EBANDS = -729.24780884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1038.10573981 eV
energy without entropy = 1038.10701755 energy(sigma->0) = 1038.10616573
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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!!! <---- |
| |
-----------------------------------------------------------------------------