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 17:07:25
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 1.55
2 0.935 0.153 0.577- 1 1.55 7 2.16 18 2.28 12 2.54
3 0.982 0.964 0.765- 8 1.24 9 2.31 6 2.42
4 0.124 0.711 0.541- 21 0.24 28 0.88
5 0.962 0.503 0.685- 15 2.28
6 0.195 0.883 0.689- 9 1.70 3 2.42
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.959 0.026 0.751- 3 1.24
9 0.191 0.958 0.611- 6 1.70 3 2.31
10 0.546 0.697 0.581- 19 1.51 30 2.12
11 0.603 0.710 0.158- 17 2.22
12 0.654 0.087 0.607- 2 2.54
13 0.545 0.874 0.787-
14 0.043 0.892 0.068-
15 0.036 0.570 0.848- 33 0.90 29 1.99 5 2.28
16 0.032 0.422 0.396-
17 0.783 0.794 0.113- 11 2.22
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.715 0.460- 10 1.51
20 0.646 0.893 0.506-
21 0.115 0.716 0.560- 4 0.24 28 0.64
22 0.826 0.233 0.161- 27 2.22
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 2.44
25 0.018 0.234 0.834- 24 2.44 32 2.50
26 0.752 0.330 0.900- 32 2.08
27 0.754 0.209 0.355- 22 2.22
28 0.076 0.729 0.607- 21 0.64 4 0.88
29 0.140 0.619 0.991- 33 1.60 15 1.99
30 0.773 0.642 0.634- 10 2.12
31 0.708 0.159 0.919-
32 0.988 0.361 0.824- 24 1.15 26 2.08 25 2.50 23 2.59
33 0.040 0.557 0.927- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.333 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)
0.009271620 0.090723010 0.504629230
0.935407550 0.152570690 0.576930040
0.981858700 0.963974870 0.764679030
0.124092080 0.711162120 0.540717270
0.961739010 0.502732410 0.684917260
0.195072130 0.883183280 0.689131780
0.011162530 0.255982900 0.535860550
0.958752170 0.026187180 0.751146510
0.191397090 0.958189830 0.611315680
0.546267110 0.696671450 0.580957140
0.602681940 0.709536300 0.157791340
0.653890310 0.086703150 0.607473580
0.545444680 0.873774310 0.786714990
0.042673570 0.892082650 0.068199500
0.035729350 0.569993190 0.847945520
0.031917520 0.422438480 0.396121900
0.783119550 0.794239100 0.112676390
0.787978180 0.251842000 0.607750610
0.459899580 0.715021650 0.459867050
0.645606140 0.893317700 0.506424630
0.115137390 0.716253990 0.559778000
0.825990990 0.232824050 0.161439260
0.318905270 0.341327420 0.790903570
0.124998570 0.350291910 0.862848280
0.017591540 0.234334890 0.834398110
0.752071430 0.329558590 0.900266920
0.753714920 0.209066540 0.355489260
0.075953910 0.729456720 0.606685590
0.139691510 0.618695370 0.991213900
0.772514280 0.641638800 0.634021010
0.708145620 0.158965940 0.919273700
0.987640680 0.360743870 0.823895780
0.040487960 0.556597840 0.927488340
0.566321480 0.657131790 0.288227830
0.018374050 0.332879230 0.071037020
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)
0.00927162 0.09072301 0.50462923
0.93540755 0.15257069 0.57693004
0.98185870 0.96397487 0.76467903
0.12409208 0.71116212 0.54071727
0.96173901 0.50273241 0.68491726
0.19507213 0.88318328 0.68913178
0.01116253 0.25598290 0.53586055
0.95875217 0.02618718 0.75114651
0.19139709 0.95818983 0.61131568
0.54626711 0.69667145 0.58095714
0.60268194 0.70953630 0.15779134
0.65389031 0.08670315 0.60747358
0.54544468 0.87377431 0.78671499
0.04267357 0.89208265 0.06819950
0.03572935 0.56999319 0.84794552
0.03191752 0.42243848 0.39612190
0.78311955 0.79423910 0.11267639
0.78797818 0.25184200 0.60775061
0.45989958 0.71502165 0.45986705
0.64560614 0.89331770 0.50642463
0.11513739 0.71625399 0.55977800
0.82599099 0.23282405 0.16143926
0.31890527 0.34132742 0.79090357
0.12499857 0.35029191 0.86284828
0.01759154 0.23433489 0.83439811
0.75207143 0.32955859 0.90026692
0.75371492 0.20906654 0.35548926
0.07595391 0.72945672 0.60668559
0.13969151 0.61869537 0.99121390
0.77251428 0.64163880 0.63402101
0.70814562 0.15896594 0.91927370
0.98764068 0.36074387 0.82389578
0.04048796 0.55659784 0.92748834
0.56632148 0.65713179 0.28822783
0.01837405 0.33287923 0.07103702
position of ions in cartesian coordinates (Angst):
0.07104935 1.78389562 5.46879817
7.16812160 3.00001273 6.25234085
7.52408140 18.95473427 8.28702546
0.95093002 13.98365188 5.85989364
7.36990221 9.88527765 7.42262643
1.49485724 17.36612115 7.46830027
0.08553958 5.03341736 5.80726010
7.34701375 0.51492114 8.14037003
1.46669504 18.84098245 6.62498697
4.18609949 13.69872039 6.29598358
4.61841197 13.95168322 1.71002578
5.01082683 1.70485271 6.58334913
4.17979713 17.18111163 8.52583489
0.32701183 17.54111036 0.73909571
0.27379758 11.20783309 9.18940607
0.24458715 8.30645008 4.29287602
6.00112342 15.61720285 1.22110333
6.03835559 4.95199443 6.58635138
3.52425647 14.05954221 4.98369879
4.94734441 17.56539527 5.48825539
0.88230933 14.08377383 6.06645973
6.32965156 4.57804258 1.74955923
2.44380297 6.71155519 8.57122762
0.95787654 6.88782486 9.35091115
0.13480573 4.60775038 9.04258926
5.76319858 6.48014351 9.75642668
5.77579280 4.11089628 3.85252954
0.58204241 14.34338043 6.57480948
1.07047001 12.16546893 10.74204275
5.91985418 12.61660789 6.87105053
5.42659070 3.12576317 9.96240810
7.56838929 7.09334279 8.92877278
0.31026329 10.94443899 10.05143229
4.33977813 12.92124810 3.12359993
0.14080218 6.54543759 0.76984666
--------------------------------------------------------------------------------------------------------
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 1050 (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) : 0.1838562E+04 (-0.3877998E+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 = 351.52264305
-Hartree energ DENC = -2356.95753532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.22974034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00350056
eigenvalues EBANDS = -206.02674026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1838.56151686 eV
energy without entropy = 1838.56501743 energy(sigma->0) = 1838.56268372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7756194E+03 (-0.7506653E+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 = 351.52264305
-Hartree energ DENC = -2356.95753532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.22974034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01084580
eigenvalues EBANDS = -981.66050469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1062.94209880 eV
energy without entropy = 1062.93125300 energy(sigma->0) = 1062.93848353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2441944E+03 (-0.2391092E+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 = 351.52264305
-Hartree energ DENC = -2356.95753532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.22974034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00538195
eigenvalues EBANDS = -1225.84945075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.74768889 eV
energy without entropy = 818.74230694 energy(sigma->0) = 818.74589491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4989809E+02 (-0.4910740E+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 = 351.52264305
-Hartree energ DENC = -2356.95753532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.22974034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01665191
eigenvalues EBANDS = -1275.75881056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.84959904 eV
energy without entropy = 768.83294713 energy(sigma->0) = 768.84404840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9854310E+01 (-0.9707109E+01)
number of electron 136.0000029 magnetization 0.1113826
augmentation part -8.3555786 magnetization -0.0166045
Broyden mixing:
rms(total) = 0.28886E+03 rms(broyden)= 0.28886E+03
rms(prec ) = 0.28889E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2356.95753532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.22974034
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00084898
eigenvalues EBANDS = -1285.59731736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.99528931 eV
energy without entropy = 758.99444033 energy(sigma->0) = 758.99500632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1714970E+03 (-0.4895648E+02)
number of electron 136.0000027 magnetization 0.1222917
augmentation part -7.5661076 magnetization -0.0665747
Broyden mixing:
rms(total) = 0.59703E+02 rms(broyden)= 0.59703E+02
rms(prec ) = 0.59754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2676.43770291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.14444757
PAW double counting = 10765506.02530400-10764952.60429507
entropy T*S EENTRO = -0.02685216
eigenvalues EBANDS = -797.93014112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.49229591 eV
energy without entropy = 930.51914807 energy(sigma->0) = 930.50124663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8102457E+01 (-0.1584891E+02)
number of electron 136.0000026 magnetization 0.1641074
augmentation part -7.6363797 magnetization -0.3237598
Broyden mixing:
rms(total) = 0.54170E+02 rms(broyden)= 0.54170E+02
rms(prec ) = 0.54276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
1.1453 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2667.55640884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.21611246
PAW double counting = 7287088.88543399 -7286536.23219157
entropy T*S EENTRO = 0.02265188
eigenvalues EBANDS = -816.12396504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.38983870 eV
energy without entropy = 922.36718682 energy(sigma->0) = 922.38228807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4494633E+00 (-0.1487020E+02)
number of electron 136.0000021 magnetization 0.1834257
augmentation part -7.5773608 magnetization -0.1302073
Broyden mixing:
rms(total) = 0.58636E+02 rms(broyden)= 0.58635E+02
rms(prec ) = 0.58733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
1.1228 0.7786 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2731.17340908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26422544
PAW double counting = 9397367.25871523 -9396815.45491394
entropy T*S EENTRO = -0.02574336
eigenvalues EBANDS = -755.01047882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.94037535 eV
energy without entropy = 921.96611870 energy(sigma->0) = 921.94895647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1684911E+02 (-0.5313325E+01)
number of electron 136.0000022 magnetization 0.1830914
augmentation part -7.8086718 magnetization 0.2338915
Broyden mixing:
rms(total) = 0.40737E+02 rms(broyden)= 0.40737E+02
rms(prec ) = 0.40759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
1.1283 0.7788 0.2839 0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2710.55309477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.27203726
PAW double counting = 8379894.27682101 -8379342.27560880
entropy T*S EENTRO = 0.00596369
eigenvalues EBANDS = -759.00299335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.78948126 eV
energy without entropy = 938.78351757 energy(sigma->0) = 938.78749336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1178484E+01 (-0.1043767E+01)
number of electron 136.0000022 magnetization 0.1552959
augmentation part -7.8701413 magnetization 0.1562209
Broyden mixing:
rms(total) = 0.37456E+02 rms(broyden)= 0.37456E+02
rms(prec ) = 0.37480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
0.8744 0.8744 0.3326 0.3326 0.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2711.42716960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23060813
PAW double counting = 8372165.27192595 -8371613.29253193
entropy T*S EENTRO = -0.00202606
eigenvalues EBANDS = -759.31902358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.61099741 eV
energy without entropy = 937.61302346 energy(sigma->0) = 937.61167276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3528842E+01 (-0.9171139E+00)
number of electron 136.0000023 magnetization 0.1567360
augmentation part -7.8724934 magnetization 0.2943431
Broyden mixing:
rms(total) = 0.30162E+02 rms(broyden)= 0.30162E+02
rms(prec ) = 0.30168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4288
0.8346 0.8346 0.1472 0.2791 0.2791 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2695.29474891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.83308168
PAW double counting = 7039037.89933590 -7038485.63827154
entropy T*S EENTRO = -0.02451263
eigenvalues EBANDS = -771.57931245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.13983943 eV
energy without entropy = 941.16435206 energy(sigma->0) = 941.14801031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2870640E+00 (-0.2985788E+00)
number of electron 136.0000023 magnetization 0.1339575
augmentation part -7.8747524 magnetization 0.2447759
Broyden mixing:
rms(total) = 0.33622E+02 rms(broyden)= 0.33622E+02
rms(prec ) = 0.33628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4478
0.9694 0.9694 0.1500 0.3363 0.3363 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2695.56059264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.80775880
PAW double counting = 7055655.91595443 -7055103.66586222
entropy T*S EENTRO = -0.02435474
eigenvalues EBANDS = -771.61504137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.85277540 eV
energy without entropy = 940.87713014 energy(sigma->0) = 940.86089365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1813007E+00 (-0.2966466E+00)
number of electron 136.0000023 magnetization 0.1552384
augmentation part -7.8747466 magnetization -0.0388355
Broyden mixing:
rms(total) = 0.34431E+02 rms(broyden)= 0.34431E+02
rms(prec ) = 0.34437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
1.1625 1.1625 0.5636 0.5636 0.4175 0.3046 0.1561 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2693.82902437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.69054541
PAW double counting = 6259558.09142627 -6259005.84718606
entropy T*S EENTRO = -0.00476367
eigenvalues EBANDS = -773.65886281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.67147469 eV
energy without entropy = 940.67623836 energy(sigma->0) = 940.67306258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1066903E+02 (-0.5227944E+01)
number of electron 136.0000025 magnetization 0.1334313
augmentation part -7.8417081 magnetization -0.0226109
Broyden mixing:
rms(total) = 0.46776E+02 rms(broyden)= 0.46776E+02
rms(prec ) = 0.46842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
1.3562 1.3562 0.5552 0.5552 0.1566 0.4077 0.4077 0.2749 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2696.66804452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.77666931
PAW double counting = 4661981.90420969 -4661429.86441855
entropy T*S EENTRO = -0.02539942
eigenvalues EBANDS = -782.17766820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.00244043 eV
energy without entropy = 930.02783985 energy(sigma->0) = 930.01090690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8559457E+01 (-0.3454944E+01)
number of electron 136.0000024 magnetization 0.0661648
augmentation part -7.8360835 magnetization 0.4983544
Broyden mixing:
rms(total) = 0.53591E+02 rms(broyden)= 0.53591E+02
rms(prec ) = 0.53596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.4021 1.4021 0.5809 0.5809 0.1568 0.3769 0.3769 0.3066 0.3066 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2690.21115264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.69250421
PAW double counting = 3703723.39451268 -3703171.31187146
entropy T*S EENTRO = 0.01115501
eigenvalues EBANDS = -780.23867241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.56189771 eV
energy without entropy = 938.55074270 energy(sigma->0) = 938.55817938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1402832E+01 (-0.1161479E+01)
number of electron 136.0000025 magnetization 0.0756435
augmentation part -7.8226874 magnetization 0.5459270
Broyden mixing:
rms(total) = 0.62811E+02 rms(broyden)= 0.62811E+02
rms(prec ) = 0.62827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5138
1.3959 1.3959 0.5822 0.5822 0.1568 0.3643 0.3643 0.3255 0.3255 0.1168
0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2694.53880565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.55005330
PAW double counting = 3247018.82132925 -3246466.75068566
entropy T*S EENTRO = 0.01938484
eigenvalues EBANDS = -777.45253428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.15906595 eV
energy without entropy = 937.13968111 energy(sigma->0) = 937.15260434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1662400E+00 (-0.1282595E+00)
number of electron 136.0000025 magnetization 0.0844468
augmentation part -7.8320398 magnetization 0.5793662
Broyden mixing:
rms(total) = 0.65649E+02 rms(broyden)= 0.65649E+02
rms(prec ) = 0.65663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4974
1.3429 1.3429 0.6058 0.6058 0.3498 0.3498 0.3550 0.3550 0.1869 0.1180
0.1569 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2694.18806868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.53031949
PAW double counting = 3252273.04605408 -3251720.97820137
entropy T*S EENTRO = 0.01793867
eigenvalues EBANDS = -777.65252803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.32530592 eV
energy without entropy = 937.30736725 energy(sigma->0) = 937.31932637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1122657E+00 (-0.2213015E-01)
number of electron 136.0000025 magnetization 0.0450208
augmentation part -7.8312198 magnetization 0.4951130
Broyden mixing:
rms(total) = 0.64587E+02 rms(broyden)= 0.64587E+02
rms(prec ) = 0.64601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4927
1.3426 1.3426 0.6291 0.6291 0.3753 0.3753 0.1568 0.2492 0.2492 0.3882
0.3282 0.2211 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2694.24636777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.52622575
PAW double counting = 3364911.99514302 -3364359.94633353
entropy T*S EENTRO = 0.01809151
eigenvalues EBANDS = -777.46716664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.43757158 eV
energy without entropy = 937.41948008 energy(sigma->0) = 937.43154108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5039685E+00 (-0.5135155E-01)
number of electron 136.0000025 magnetization 0.0541757
augmentation part -7.8353781 magnetization 0.5833379
Broyden mixing:
rms(total) = 0.68133E+02 rms(broyden)= 0.68133E+02
rms(prec ) = 0.68146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5182
1.3049 1.3049 0.5646 0.5646 0.6486 0.6486 0.1568 0.3078 0.3078 0.3801
0.3801 0.2843 0.2843 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2693.06522995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.49061204
PAW double counting = 3213662.74260637 -3213110.64682238
entropy T*S EENTRO = 0.01254252
eigenvalues EBANDS = -779.22931222
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.93360305 eV
energy without entropy = 936.92106053 energy(sigma->0) = 936.92942221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1105451E+01 (-0.1511375E+00)
number of electron 136.0000025 magnetization -0.1782241
augmentation part -7.8409805 magnetization 0.5203145
Broyden mixing:
rms(total) = 0.68316E+02 rms(broyden)= 0.68316E+02
rms(prec ) = 0.68334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
1.2143 1.2143 1.1714 1.1714 0.7270 0.7270 0.1568 0.4395 0.4181 0.4181
0.2987 0.2987 0.3010 0.2562 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2691.96888572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.46692248
PAW double counting = 3194981.05112926 -3194428.93268479
entropy T*S EENTRO = 0.02366429
eigenvalues EBANDS = -781.48857882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.82815249 eV
energy without entropy = 935.80448820 energy(sigma->0) = 935.82026439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2655444E+01 (-0.9319760E+00)
number of electron 136.0000025 magnetization -0.4508240
augmentation part -7.8891837 magnetization 0.5057508
Broyden mixing:
rms(total) = 0.80217E+02 rms(broyden)= 0.80217E+02
rms(prec ) = 0.80233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.7893 1.7893 1.1967 1.1967 0.6935 0.6935 0.1568 0.4926 0.4926 0.3207
0.3207 0.4306 0.3367 0.2713 0.2713 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2685.54151014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.79371475
PAW double counting = 2573771.20557621 -2573218.90684762
entropy T*S EENTRO = 0.02322817
eigenvalues EBANDS = -791.42445379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.17270882 eV
energy without entropy = 933.14948064 energy(sigma->0) = 933.16496609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5275224E+00 (-0.2102690E+01)
number of electron 136.0000024 magnetization -0.5420546
augmentation part -7.9304955 magnetization 0.6354128
Broyden mixing:
rms(total) = 0.99156E+02 rms(broyden)= 0.99156E+02
rms(prec ) = 0.99169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
1.9090 1.9090 1.2369 1.2369 0.6589 0.6589 0.1568 0.4758 0.4758 0.3351
0.3351 0.4066 0.2996 0.2996 0.3203 0.2558 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2683.17977762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.09279418
PAW double counting = 1755396.94285164 -1754844.49417929
entropy T*S EENTRO = 0.02030252
eigenvalues EBANDS = -796.16164738
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.64518643 eV
energy without entropy = 932.62488391 energy(sigma->0) = 932.63841892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.9716740E+00 (-0.5396741E+00)
number of electron 136.0000025 magnetization -0.6227951
augmentation part -7.9438504 magnetization 0.7233778
Broyden mixing:
rms(total) = 0.10552E+03 rms(broyden)= 0.10552E+03
rms(prec ) = 0.10553E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.0678 2.0678 1.2326 1.2326 0.6211 0.6211 0.5414 0.5414 0.1568 0.4705
0.4705 0.3113 0.3113 0.3905 0.3905 0.2765 0.2765 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2683.29398476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.41408984
PAW double counting = 1476838.65436557 -1476286.16440676
entropy T*S EENTRO = 0.01988467
eigenvalues EBANDS = -796.79533916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.61686047 eV
energy without entropy = 933.59697579 energy(sigma->0) = 933.61023224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9063641E+00 (-0.2274366E+00)
number of electron 136.0000025 magnetization -0.6256396
augmentation part -7.9500091 magnetization 0.6942717
Broyden mixing:
rms(total) = 0.11057E+03 rms(broyden)= 0.11057E+03
rms(prec ) = 0.11058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
2.1151 2.1151 1.2224 1.2224 0.5986 0.5986 0.5959 0.5959 0.1568 0.4577
0.4577 0.3119 0.3119 0.3882 0.3882 0.2819 0.2717 0.1177 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2684.46619291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.20559725
PAW double counting = 1308051.37520927 -1307498.85032042
entropy T*S EENTRO = 0.00733413
eigenvalues EBANDS = -795.94763900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.52322456 eV
energy without entropy = 934.51589043 energy(sigma->0) = 934.52077985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6314234E-01 (-0.3744030E-01)
number of electron 136.0000025 magnetization -0.6235859
augmentation part -7.9512370 magnetization 0.8085752
Broyden mixing:
rms(total) = 0.11122E+03 rms(broyden)= 0.11122E+03
rms(prec ) = 0.11123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.1054 2.1054 1.2210 1.2210 0.5843 0.6393 0.6393 0.6280 0.6280 0.1568
0.4653 0.4653 0.3135 0.3135 0.4075 0.3761 0.2762 0.2762 0.1177 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2684.71775668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.19354674
PAW double counting = 1278576.11878944 -1278023.59337766
entropy T*S EENTRO = 0.00663901
eigenvalues EBANDS = -795.77109589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.46008222 eV
energy without entropy = 934.45344321 energy(sigma->0) = 934.45786922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2156326E+00 (-0.1302604E-01)
number of electron 136.0000025 magnetization -0.6040336
augmentation part -7.9513870 magnetization 0.8574975
Broyden mixing:
rms(total) = 0.11251E+03 rms(broyden)= 0.11251E+03
rms(prec ) = 0.11252E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.0134 2.0134 1.2280 1.2280 0.6026 0.6315 0.6315 0.6684 0.6684 0.1568
0.4645 0.4645 0.4347 0.3152 0.3152 0.1177 0.3509 0.2790 0.2734 0.2808
0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2684.42113049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.13242472
PAW double counting = 1264947.80384518 -1264395.27741100
entropy T*S EENTRO = 0.00900096
eigenvalues EBANDS = -796.34786102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.24444965 eV
energy without entropy = 934.23544869 energy(sigma->0) = 934.24144933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4052244E+00 (-0.2643036E-01)
number of electron 136.0000025 magnetization -0.5800293
augmentation part -7.9441977 magnetization 0.5713677
Broyden mixing:
rms(total) = 0.11085E+03 rms(broyden)= 0.11085E+03
rms(prec ) = 0.11086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.0121 2.0121 1.2256 1.2256 0.6446 0.6490 0.6490 0.6781 0.6781 0.1568
0.4641 0.4641 0.4313 0.3214 0.3214 0.2990 0.2990 0.3518 0.2757 0.2757
0.1177 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2685.31601476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.48447997
PAW double counting = 1331136.19427336 -1330583.68501657
entropy T*S EENTRO = 0.00752281
eigenvalues EBANDS = -794.67704152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.64967408 eV
energy without entropy = 934.64215128 energy(sigma->0) = 934.64716648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3442026E+00 (-0.1674955E-01)
number of electron 136.0000025 magnetization -0.4706918
augmentation part -7.9447771 magnetization 0.8225357
Broyden mixing:
rms(total) = 0.11039E+03 rms(broyden)= 0.11039E+03
rms(prec ) = 0.11040E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
1.9760 1.9760 1.2311 1.2311 0.7893 0.8151 0.8151 0.6944 0.6944 0.1568
0.4772 0.4772 0.4727 0.4727 0.4413 0.3148 0.3148 0.1177 0.3522 0.2866
0.2685 0.3043 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2685.29435607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.35412509
PAW double counting = 1365882.27038160 -1365329.76105625
entropy T*S EENTRO = 0.00244909
eigenvalues EBANDS = -794.47984735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.99387667 eV
energy without entropy = 934.99142758 energy(sigma->0) = 934.99306031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1308882E+01 (-0.1676088E+00)
number of electron 136.0000025 magnetization -0.4668321
augmentation part -7.9305334 magnetization 1.0263779
Broyden mixing:
rms(total) = 0.10343E+03 rms(broyden)= 0.10343E+03
rms(prec ) = 0.10344E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
1.9992 1.9992 1.2318 1.2318 0.7412 0.7412 0.5731 0.5731 0.6786 0.6786
0.1568 0.4730 0.4730 0.4677 0.4677 0.3152 0.3152 0.4290 0.1177 0.3618
0.2877 0.2680 0.3069 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2687.84852247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.15552859
PAW double counting = 1658319.55437894 -1657767.08739672
entropy T*S EENTRO = 0.00217565
eigenvalues EBANDS = -789.77277931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.30275824 eV
energy without entropy = 936.30058259 energy(sigma->0) = 936.30203302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2027625E+00 (-0.2792538E-01)
number of electron 136.0000025 magnetization -0.5087163
augmentation part -7.9287440 magnetization 0.9720027
Broyden mixing:
rms(total) = 0.10292E+03 rms(broyden)= 0.10292E+03
rms(prec ) = 0.10293E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.0528 2.0528 0.8837 1.2094 1.2094 0.8787 0.8787 0.7177 0.7177 0.5698
0.5698 0.1568 0.4447 0.4447 0.4649 0.4649 0.3161 0.3161 0.1177 0.4110
0.3847 0.2882 0.2679 0.2973 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2687.99627950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04724392
PAW double counting = 1669712.77191464 -1669160.30590818
entropy T*S EENTRO = 0.00206209
eigenvalues EBANDS = -789.52945511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.50552076 eV
energy without entropy = 936.50345867 energy(sigma->0) = 936.50483339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4356112E+01 (-0.7855640E+00)
number of electron 136.0000025 magnetization -0.5210590
augmentation part -7.9283968 magnetization 0.1931392
Broyden mixing:
rms(total) = 0.10183E+03 rms(broyden)= 0.10183E+03
rms(prec ) = 0.10184E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.9329 1.9329 1.3270 1.3270 1.0115 1.1798 1.1798 0.8261 0.8261 0.6099
0.6099 0.1568 0.4713 0.4713 0.3158 0.3158 0.4422 0.4422 0.1177 0.3281
0.3281 0.3916 0.3542 0.2666 0.3033 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2692.76322583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.81483146
PAW double counting = 1678623.40688117 -1678070.99836019
entropy T*S EENTRO = 0.01959712
eigenvalues EBANDS = -783.59885852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.86163304 eV
energy without entropy = 940.84203592 energy(sigma->0) = 940.85510066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1212727E+01 (-0.6209787E+00)
number of electron 136.0000025 magnetization -0.4117682
augmentation part -7.9364405 magnetization 0.4718819
Broyden mixing:
rms(total) = 0.10580E+03 rms(broyden)= 0.10580E+03
rms(prec ) = 0.10581E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.1166 2.1166 1.6672 1.6672 1.0884 1.2390 0.8529 0.8529 0.9659 0.6204
0.6204 0.1568 0.5001 0.5001 0.4013 0.4013 0.3159 0.3159 0.4474 0.4474
0.4589 0.1177 0.3369 0.2676 0.2886 0.3168 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2693.28893338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94909123
PAW double counting = 1519607.86163201 -1519055.46260558
entropy T*S EENTRO = 0.00677574
eigenvalues EBANDS = -784.70384782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.07436048 eV
energy without entropy = 942.06758474 energy(sigma->0) = 942.07210190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2005892E+05 (-0.1893986E+05)
number of electron 136.0000025 magnetization -0.4078858
augmentation part -7.1845091 magnetization 18.8953479
Broyden mixing:
rms(total) = 0.10373E+04 rms(broyden)= 0.10373E+04
rms(prec ) = 0.10373E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.1219 2.1219 1.6665 1.6665 1.0887 1.2407 0.8527 0.8527 0.9629 0.6205
0.6205 0.1568 0.5008 0.5008 0.4023 0.4023 0.3159 0.3159 0.4472 0.4472
0.4603 0.1177 0.3372 0.2676 0.2886 0.3170 0.3170 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 351.52264305
-Hartree energ DENC = -2696.61753045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.18095657
PAW double counting = 1458550.99843526 -1458078.10067886
entropy T*S EENTRO = -0.05387597
eigenvalues EBANDS = -20766.50203489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19116.84621074 eV
energy without entropy = -19116.79233477 energy(sigma->0) = -19116.82825208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 16 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------