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 2024.09.02 14:15:23
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 0.506 0.294 0.106- 20 1.18 13 2.03
2 0.183 0.423 0.868-
3 0.823 0.169 0.277- 28 2.35
4 0.199 0.722 0.744-
5 0.281 0.114 0.306- 28 1.44
6 0.839 0.903 0.180- 30 0.95 16 1.85 17 1.88 8 2.44
7 0.573 0.035 0.300-
8 0.035 0.969 0.049- 17 1.92 18 2.00 6 2.44
9 0.228 0.163 0.912- 32 1.30
10 0.140 0.677 0.135-
11 0.723 0.461 0.193- 21 2.05
12 0.839 0.688 0.797- 27 2.07
13 0.445 0.336 0.941- 1 2.03 20 2.34
14 0.570 0.189 0.692-
15 0.060 0.800 0.231- 16 2.49
16 0.783 0.848 0.313- 6 1.85 30 1.85 15 2.49
17 0.827 0.995 0.135- 18 1.25 30 1.81 6 1.88 8 1.92
18 0.915 0.049 0.129- 17 1.25 8 2.00
19 0.938 0.652 0.517- 29 0.77 23 0.80 27 2.43
20 0.612 0.260 0.056- 1 1.18 13 2.34
21 0.706 0.534 0.327- 11 2.05
22 0.968 0.818 0.640- 27 1.95 25 2.45
23 0.023 0.675 0.506- 29 0.43 19 0.80 27 2.57
24 0.331 0.869 0.523- 25 1.73
25 0.187 0.908 0.622- 33 1.29 24 1.73 22 2.45
26 0.387 0.537 0.066-
27 0.803 0.743 0.636- 22 1.95 12 2.07 19 2.43 23 2.57
28 0.119 0.151 0.320- 5 1.44 3 2.35
29 0.014 0.663 0.474- 23 0.43 19 0.77
30 0.736 0.923 0.214- 6 0.95 17 1.81 16 1.85
31 0.033 0.461 0.367-
32 0.332 0.126 0.845- 9 1.30
33 0.227 0.903 0.737- 25 1.29
34 0.482 0.038 0.005-
35 0.331 0.624 0.119-
-----------------------------------------------------------------------------
| |
| 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)
0.506063410 0.293734940 0.106047580
0.183253970 0.423029260 0.867801070
0.822921420 0.169164070 0.276627970
0.199357680 0.722294390 0.744421230
0.280631690 0.113960120 0.306290310
0.839098550 0.903161960 0.180202700
0.573496480 0.034514820 0.300172240
0.034550060 0.969335130 0.049365220
0.228352660 0.162610030 0.911520240
0.140168580 0.677013570 0.135326860
0.722958070 0.461103740 0.192817890
0.839450480 0.687768540 0.796626560
0.445064600 0.336123930 0.940500250
0.569595250 0.189442230 0.692174810
0.060192760 0.799712690 0.230657980
0.783292320 0.847789200 0.312830910
0.826587210 0.995467830 0.135148430
0.915476180 0.048661400 0.128711640
0.937664440 0.652145700 0.516779580
0.611848680 0.259831610 0.056421680
0.705604680 0.533850210 0.327276730
0.968239060 0.817869360 0.639845410
0.023437720 0.674539590 0.506278060
0.330812900 0.868878750 0.522991700
0.186807820 0.908495320 0.622185440
0.386768340 0.537335330 0.065946760
0.802545930 0.742564440 0.635843260
0.119192230 0.150681270 0.319811730
0.013523380 0.662765650 0.474034770
0.736032960 0.922591930 0.214283000
0.033032840 0.460620320 0.366915170
0.332477940 0.125922430 0.844856920
0.227276030 0.903439130 0.736983620
0.482261050 0.037989640 0.004698830
0.331346740 0.624032530 0.118795410
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)
0.50606341 0.29373494 0.10604758
0.18325397 0.42302926 0.86780107
0.82292142 0.16916407 0.27662797
0.19935768 0.72229439 0.74442123
0.28063169 0.11396012 0.30629031
0.83909855 0.90316196 0.18020270
0.57349648 0.03451482 0.30017224
0.03455006 0.96933513 0.04936522
0.22835266 0.16261003 0.91152024
0.14016858 0.67701357 0.13532686
0.72295807 0.46110374 0.19281789
0.83945048 0.68776854 0.79662656
0.44506460 0.33612393 0.94050025
0.56959525 0.18944223 0.69217481
0.06019276 0.79971269 0.23065798
0.78329232 0.84778920 0.31283091
0.82658721 0.99546783 0.13514843
0.91547618 0.04866140 0.12871164
0.93766444 0.65214570 0.51677958
0.61184868 0.25983161 0.05642168
0.70560468 0.53385021 0.32727673
0.96823906 0.81786936 0.63984541
0.02343772 0.67453959 0.50627806
0.33081290 0.86887875 0.52299170
0.18680782 0.90849532 0.62218544
0.38676834 0.53733533 0.06594676
0.80254593 0.74256444 0.63584326
0.11919223 0.15068127 0.31981173
0.01352338 0.66276565 0.47403477
0.73603296 0.92259193 0.21428300
0.03303284 0.46062032 0.36691517
0.33247794 0.12592243 0.84485692
0.22727603 0.90343913 0.73698362
0.48226105 0.03798964 0.00469883
0.33134674 0.62403253 0.11879541
position of ions in cartesian coordinates (Angst):
3.87801452 5.77573950 1.14926520
1.40429350 8.31806664 9.40458582
6.30612913 3.32629002 2.99788923
1.52769784 14.20254682 8.06748642
2.15050870 2.24080924 3.31934772
6.43009610 17.75896394 1.95290351
4.39476088 0.67866836 3.25304461
0.26476056 19.06013359 0.53498372
1.74988927 3.19741728 9.87838184
1.07412585 13.31218553 1.46657237
5.54009999 9.06672895 2.08961761
6.43279297 13.52366158 8.63324915
3.41057454 6.60923845 10.19244574
4.36486536 3.72502151 7.50127838
0.46126314 15.72483059 2.49970050
6.00244738 16.67016382 3.39022991
6.33422045 19.57398349 1.46463867
7.01538551 0.95683397 1.39488151
7.18541637 12.82320611 5.60047467
4.68865762 5.10909493 0.61145642
5.40711922 10.49715006 3.54678301
7.41971274 16.08184701 6.93417107
0.17960559 13.26353941 5.48666697
2.53505233 17.08484975 5.66779703
1.43152701 17.86383433 6.74278538
2.96384447 10.56567833 0.71468218
6.14998972 14.60111884 6.89079873
0.91338198 2.96286088 3.46588287
0.10363101 13.03202725 5.13723805
5.64029418 18.14101738 2.32224058
0.25313396 9.05722341 3.97635510
2.54781170 2.47602533 9.15593410
1.74163895 17.76441396 7.98688311
3.69561465 0.74699409 0.05092244
2.53914320 12.27041404 1.28741674
--------------------------------------------------------------------------------------------------------
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 186669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1351
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 : 1408
total energy-change (2. order) : 0.1424868E+04 (-0.3869623E+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 = 210.09535229
-Hartree energ DENC = -2612.41086341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.82245244
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00546243
eigenvalues EBANDS = -225.24470062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1424.86826369 eV
energy without entropy = 1424.87372612 energy(sigma->0) = 1424.87008450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7537560E+03 (-0.7188583E+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 = 210.09535229
-Hartree energ DENC = -2612.41086341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.82245244
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00221446
eigenvalues EBANDS = -979.00835940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 671.11228179 eV
energy without entropy = 671.11006733 energy(sigma->0) = 671.11154364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.2235447E+03 (-0.2202724E+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 = 210.09535229
-Hartree energ DENC = -2612.41086341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.82245244
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01010825
eigenvalues EBANDS = -1202.54077109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.56754740 eV
energy without entropy = 447.57765565 energy(sigma->0) = 447.57091681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2937220E+02 (-0.2892915E+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 = 210.09535229
-Hartree energ DENC = -2612.41086341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.82245244
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04130390
eigenvalues EBANDS = -1231.96438424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.19534640 eV
energy without entropy = 418.15404250 energy(sigma->0) = 418.18157843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1901044E+01 (-0.1875194E+01)
number of electron 135.9999941 magnetization 0.0909507
augmentation part -9.4953365 magnetization 0.0937099
Broyden mixing:
rms(total) = 0.36988E+03 rms(broyden)= 0.36988E+03
rms(prec ) = 0.36991E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2612.41086341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.82245244
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.05780800
eigenvalues EBANDS = -1233.88193230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.29430243 eV
energy without entropy = 416.23649443 energy(sigma->0) = 416.27503310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8489947E+02 (-0.1273145E+03)
number of electron 135.9999951 magnetization 0.1902030
augmentation part -7.7729100 magnetization -0.8230626
Broyden mixing:
rms(total) = 0.11462E+03 rms(broyden)= 0.11462E+03
rms(prec ) = 0.11474E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
0.7643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -3019.75478606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42099563
PAW double counting = 15532079.49433099-15531526.68047464
entropy T*S EENTRO = 0.00428429
eigenvalues EBANDS = -745.63172475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 501.19377418 eV
energy without entropy = 501.18948990 energy(sigma->0) = 501.19234609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1165854E+02 (-0.5255776E+02)
number of electron 135.9999956 magnetization 0.1763200
augmentation part -8.1648025 magnetization 0.6426017
Broyden mixing:
rms(total) = 0.35874E+02 rms(broyden)= 0.35874E+02
rms(prec ) = 0.36181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4512
0.7685 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2835.65295747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.90344942
PAW double counting = 8908953.77409828 -8908401.24776110
entropy T*S EENTRO = -0.05426488
eigenvalues EBANDS = -917.24649341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.85231200 eV
energy without entropy = 512.90657687 energy(sigma->0) = 512.87040029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2092929E+02 (-0.1320160E+02)
number of electron 135.9999956 magnetization 0.1545279
augmentation part -8.3982550 magnetization 0.2025899
Broyden mixing:
rms(total) = 0.57663E+02 rms(broyden)= 0.57663E+02
rms(prec ) = 0.57781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4136
0.7380 0.2729 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2856.32254452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.41605319
PAW double counting = 9058818.23321667 -9058265.94867164
entropy T*S EENTRO = 0.01025101
eigenvalues EBANDS = -875.95773681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 533.78160150 eV
energy without entropy = 533.77135049 energy(sigma->0) = 533.77818450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1002296E+01 (-0.1634980E+01)
number of electron 135.9999957 magnetization 0.1217825
augmentation part -8.5275048 magnetization 0.3127374
Broyden mixing:
rms(total) = 0.64320E+02 rms(broyden)= 0.64320E+02
rms(prec ) = 0.64413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4315
0.7405 0.4675 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2848.23562852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.76378712
PAW double counting = 8433344.59905320 -8432791.99230306
entropy T*S EENTRO = -0.03036957
eigenvalues EBANDS = -882.97620744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.78389747 eV
energy without entropy = 534.81426704 energy(sigma->0) = 534.79402066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9861539E+01 (-0.3857469E+00)
number of electron 135.9999957 magnetization 0.1599660
augmentation part -8.5207054 magnetization 0.0945929
Broyden mixing:
rms(total) = 0.66753E+02 rms(broyden)= 0.66753E+02
rms(prec ) = 0.66826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5682
0.6894 0.6894 0.7559 0.3533 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2857.48838434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.63106866
PAW double counting = 8157630.06290266 -8157077.47852615
entropy T*S EENTRO = -0.01870500
eigenvalues EBANDS = -863.98392187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.64543662 eV
energy without entropy = 544.66414162 energy(sigma->0) = 544.65167162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2609866E+01 (-0.1820153E+01)
number of electron 135.9999956 magnetization 0.2227429
augmentation part -8.5045928 magnetization 0.5794155
Broyden mixing:
rms(total) = 0.48056E+02 rms(broyden)= 0.48056E+02
rms(prec ) = 0.48147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.0574 1.0574 0.7490 0.3794 0.3794 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2863.02471753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.43510450
PAW double counting = 9838961.94333294 -9838409.65988703
entropy T*S EENTRO = -0.00160626
eigenvalues EBANDS = -860.96958664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.03557097 eV
energy without entropy = 542.03717723 energy(sigma->0) = 542.03610639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2167042E+01 (-0.4300724E+01)
number of electron 135.9999949 magnetization 0.3502165
augmentation part -8.0993973 magnetization 0.4014850
Broyden mixing:
rms(total) = 0.30068E+02 rms(broyden)= 0.30068E+02
rms(prec ) = 0.30316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
1.3435 1.3435 0.7301 0.3756 0.3756 0.4278 0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2892.34534361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.01466558
PAW double counting = 16324346.32611358-16323795.44546074
entropy T*S EENTRO = -0.01965867
eigenvalues EBANDS = -834.81559555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.86852942 eV
energy without entropy = 539.88818808 energy(sigma->0) = 539.87508230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1053241E+02 (-0.6586431E+01)
number of electron 135.9999946 magnetization 0.3406549
augmentation part -8.0457813 magnetization 0.5113226
Broyden mixing:
rms(total) = 0.89390E+02 rms(broyden)= 0.89390E+02
rms(prec ) = 0.89410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.3642 1.3642 0.7277 0.4209 0.4209 0.3799 0.3799 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2938.71047682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.99321553
PAW double counting = 21472754.06984125-21472204.05060882
entropy T*S EENTRO = 0.00160683
eigenvalues EBANDS = -779.09934694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.40093995 eV
energy without entropy = 550.39933313 energy(sigma->0) = 550.40040434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2576220E+00 (-0.8751865E+00)
number of electron 135.9999946 magnetization 0.3287110
augmentation part -8.1413035 magnetization 0.5557189
Broyden mixing:
rms(total) = 0.92405E+02 rms(broyden)= 0.92405E+02
rms(prec ) = 0.92424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
1.3624 1.3624 0.7278 0.4237 0.4237 0.3803 0.3803 0.1243 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2936.91352088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.12650713
PAW double counting = 21385034.88561955-21384484.80477249
entropy T*S EENTRO = 0.00722951
eigenvalues EBANDS = -781.08787056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.14331800 eV
energy without entropy = 550.13608849 energy(sigma->0) = 550.14090816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3959720E+00 (-0.7673189E-01)
number of electron 135.9999946 magnetization 0.3415542
augmentation part -8.1220056 magnetization 0.6793017
Broyden mixing:
rms(total) = 0.89325E+02 rms(broyden)= 0.89325E+02
rms(prec ) = 0.89346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
1.3943 1.3943 0.7292 0.4325 0.4325 0.3839 0.3839 0.2948 0.2948 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2936.78531804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.23285942
PAW double counting = 20954006.78304296-20953456.73288972
entropy T*S EENTRO = 0.02030031
eigenvalues EBANDS = -780.69612606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.53929002 eV
energy without entropy = 550.51898971 energy(sigma->0) = 550.53252325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2980447E+00 (-0.1715432E-01)
number of electron 135.9999946 magnetization 0.6538779
augmentation part -8.1257182 magnetization 0.8890757
Broyden mixing:
rms(total) = 0.90568E+02 rms(broyden)= 0.90568E+02
rms(prec ) = 0.90588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
1.6735 1.6735 0.8234 0.8234 0.7532 0.5451 0.5451 0.4318 0.4318 0.3259
0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2938.56172768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.17477804
PAW double counting = 21167558.92040472-21167008.86381800
entropy T*S EENTRO = 0.02640561
eigenvalues EBANDS = -779.28838126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.24124533 eV
energy without entropy = 550.21483972 energy(sigma->0) = 550.23244346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3434550E+01 (-0.2109065E+01)
number of electron 135.9999947 magnetization 1.2372750
augmentation part -8.2542644 magnetization 1.2340043
Broyden mixing:
rms(total) = 0.10297E+03 rms(broyden)= 0.10297E+03
rms(prec ) = 0.10298E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
1.9897 1.9897 0.9450 0.9450 0.7743 0.5976 0.5976 0.4369 0.4369 0.4053
0.3244 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 210.09535229
-Hartree energ DENC = -2927.67277256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.11265095
PAW double counting = 22948200.51062288-22947650.01698029
entropy T*S EENTRO = 0.04460308
eigenvalues EBANDS = -794.12926711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.80669503 eV
energy without entropy = 546.76209195 energy(sigma->0) = 546.79182734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------