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 2024.09.01 00:03:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.931 0.530 0.110- 19 2.32 14 2.39 3 2.43
2 0.853 0.234 0.426- 4 2.34 13 2.38 20 2.43
3 0.137 0.449 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.097 0.283 0.332- 18 2.29 2 2.34 7 2.35
5 0.818 0.335 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.956 0.422 0.516- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.65
7 0.082 0.335 0.136- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.202 0.408 0.391- 3 2.31 6 2.33 22 2.38 18 2.59
9 0.828 0.547 0.519- 11 2.36 27 2.37 6 2.65
10 0.772 0.246 0.883- 5 2.37 28 2.39 12 2.39 31 2.45
11 0.057 0.512 0.651- 16 2.36 9 2.36 6 2.41 25 2.42
12 0.014 0.206 0.763- 26 2.34 10 2.39 15 2.53
13 0.904 0.311 0.591- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.446 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.325 0.736- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.097 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.422 0.461 0.121- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.366 0.294 0.421- 4 2.29 29 2.33 20 2.35 8 2.59
19 0.688 0.486 0.209- 17 2.30 1 2.32 24 2.34
20 0.645 0.314 0.340- 23 2.35 18 2.35 24 2.40 2 2.43
21 0.325 0.320 0.008- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.437 0.438 0.524- 24 2.38 8 2.38 29 2.45 27 2.47 25 2.49
23 0.562 0.348 0.141- 5 2.34 20 2.35 21 2.37 17 2.49
24 0.692 0.430 0.400- 19 2.34 22 2.38 6 2.39 20 2.40
25 0.318 0.554 0.553- 35 1.74 11 2.42 22 2.49 27 2.54
26 0.275 0.233 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.600 0.518 0.656- 35 1.67 32 2.35 9 2.37 22 2.47 25 2.54
28 0.539 0.212 0.750- 10 2.39 26 2.41 31 2.53
29 0.399 0.327 0.626- 18 2.33 15 2.34 31 2.39 22 2.45
30 0.368 0.429 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.675 0.328 0.728- 13 2.32 32 2.38 29 2.39 10 2.45 28 2.53
32 0.633 0.438 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.662 0.680 0.625- 34 0.72
34 0.651 0.694 0.564- 33 0.72
35 0.449 0.579 0.676- 27 1.67 25 1.74
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)
0.930774460 0.529931480 0.110247820
0.852951460 0.233519960 0.426368420
0.136735590 0.448964370 0.196135080
0.096752370 0.282936510 0.331562680
0.817935990 0.335396180 0.026049760
0.956341790 0.422292550 0.515923140
0.082031270 0.334622290 0.136288190
0.201620570 0.408222650 0.390809950
0.828218470 0.547476290 0.519131730
0.771758020 0.245617750 0.883424480
0.056565620 0.511609700 0.650653500
0.013981730 0.206398400 0.763317680
0.903558680 0.311099110 0.591239180
0.865865630 0.446473960 0.956363670
0.137234920 0.324681540 0.736247200
0.097269550 0.436398780 0.817911580
0.422416570 0.461430810 0.120751330
0.365571910 0.293997570 0.421144890
0.687663510 0.485860350 0.209184340
0.644870520 0.313542390 0.339581580
0.325428180 0.319968550 0.008284330
0.437060880 0.437645660 0.524098460
0.561643420 0.347820850 0.140722030
0.691504400 0.429737750 0.399690560
0.317577360 0.554443380 0.552809380
0.275056420 0.233447900 0.864495960
0.599876570 0.518149230 0.656239410
0.538532920 0.211765670 0.750232740
0.399273230 0.327222540 0.626097980
0.368494410 0.429087620 0.917751680
0.674861400 0.328113360 0.728472380
0.633392270 0.438158560 0.815365250
0.662405010 0.679962940 0.625329710
0.651396960 0.693915490 0.564029290
0.448838260 0.578760020 0.675936870
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= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
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)
0.93077446 0.52993148 0.11024782
0.85295146 0.23351996 0.42636842
0.13673559 0.44896437 0.19613508
0.09675237 0.28293651 0.33156268
0.81793599 0.33539618 0.02604976
0.95634179 0.42229255 0.51592314
0.08203127 0.33462229 0.13628819
0.20162057 0.40822265 0.39080995
0.82821847 0.54747629 0.51913173
0.77175802 0.24561775 0.88342448
0.05656562 0.51160970 0.65065350
0.01398173 0.20639840 0.76331768
0.90355868 0.31109911 0.59123918
0.86586563 0.44647396 0.95636367
0.13723492 0.32468154 0.73624720
0.09726955 0.43639878 0.81791158
0.42241657 0.46143081 0.12075133
0.36557191 0.29399757 0.42114489
0.68766351 0.48586035 0.20918434
0.64487052 0.31354239 0.33958158
0.32542818 0.31996855 0.00828433
0.43706088 0.43764566 0.52409846
0.56164342 0.34782085 0.14072203
0.69150440 0.42973775 0.39969056
0.31757736 0.55444338 0.55280938
0.27505642 0.23344790 0.86449596
0.59987657 0.51814923 0.65623941
0.53853292 0.21176567 0.75023274
0.39927323 0.32722254 0.62609798
0.36849441 0.42908762 0.91775168
0.67486140 0.32811336 0.72847238
0.63339227 0.43815856 0.81536525
0.66240501 0.67996294 0.62532971
0.65139696 0.69391549 0.56402929
0.44883826 0.57876002 0.67593687
position of ions in cartesian coordinates (Angst):
7.13261776 10.42009568 1.19478429
6.53625233 4.59172633 4.62066542
1.04781850 8.82803130 2.12556686
0.74142309 5.56340889 3.59323097
6.26792528 6.59492863 0.28230802
7.32854277 8.30358064 5.59119321
0.62861383 6.57971155 1.47699055
1.54503859 8.02692279 4.23530904
6.34672096 10.76508104 5.62596553
5.91405888 4.82960638 9.57390078
0.43346800 10.05983269 7.05130115
0.10714340 4.05843238 8.27227216
6.92406052 6.11717291 6.40741272
6.63521491 8.77906212 10.36436175
1.05164492 6.38424559 7.97890233
0.74538629 8.58095285 8.86392045
3.23702042 9.07316016 1.30861356
2.80141410 5.78090362 4.56405667
5.26963424 9.55352065 2.26698508
4.94170728 6.16521537 3.68013387
2.49378869 6.29157360 0.08977944
3.34924123 8.60547038 5.67979128
4.30392969 6.83923616 1.52504123
5.29906737 8.44997635 4.33155052
2.43362707 10.90207563 5.99093898
2.10778485 4.59030940 9.36876749
4.59691414 10.18842012 7.11183711
4.12683162 4.16396955 8.13046726
3.05967069 6.43420953 6.78518659
2.82380951 8.43719278 9.94591357
5.17153039 6.45172581 7.89464458
4.85374830 8.61555558 8.83632521
5.07607583 13.37017929 6.77686065
4.99172004 13.64452967 6.11253206
3.43949247 11.38021615 7.32530360
--------------------------------------------------------------------------------------------------------
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 254503. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1475 (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 : 1680
total energy-change (2. order) : 0.6001542E+03 (-0.3892190E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12345.91264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01261028
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01224002
eigenvalues EBANDS = -197.07929630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.15423108 eV
energy without entropy = 600.16647110 energy(sigma->0) = 600.15831108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.6890906E+03 (-0.6550550E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12345.91264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01261028
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00915381
eigenvalues EBANDS = -886.17297637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93636278 eV
energy without entropy = -88.92720897 energy(sigma->0) = -88.93331151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7332305E+02 (-0.7156674E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12345.91264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01261028
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02797632
eigenvalues EBANDS = -959.47720049
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.25940941 eV
energy without entropy = -162.23143309 energy(sigma->0) = -162.25008397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.3031083E+01 (-0.3013576E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12345.91264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01261028
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02838313
eigenvalues EBANDS = -962.50787673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.29049247 eV
energy without entropy = -165.26210934 energy(sigma->0) = -165.28103142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1450413E+00 (-0.1449705E+00)
number of electron 136.0000042 magnetization 30.2990420
augmentation part -6.9835979 magnetization 27.0569358
Broyden mixing:
rms(total) = 0.25345E+01 rms(broyden)= 0.25343E+01
rms(prec ) = 0.26692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12345.91264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01261028
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02839751
eigenvalues EBANDS = -962.65290363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.43553374 eV
energy without entropy = -165.40713623 energy(sigma->0) = -165.42606791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.5438347E+04 (-0.5290400E+04)
number of electron 136.0000004 magnetization 30.0608897
augmentation part -6.9305069 magnetization 26.3903155
Broyden mixing:
rms(total) = 0.73810E+01 rms(broyden)= 0.72909E+01
rms(prec ) = 0.75632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0390
0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12451.19670148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.82622891
PAW double counting = 6205.17375439 -5646.03275765
entropy T*S EENTRO = -0.01973934
eigenvalues EBANDS = -6311.68112105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5603.78205120 eV
energy without entropy = -5603.76231186 energy(sigma->0) = -5603.77547142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.5450666E+04 (-0.3722264E+03)
number of electron 136.0000046 magnetization 27.6269513
augmentation part -7.0103482 magnetization 23.8936855
Broyden mixing:
rms(total) = 0.24560E+01 rms(broyden)= 0.22699E+01
rms(prec ) = 0.23258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2752
0.4919 0.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12449.41643563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.57874819
PAW double counting = 6447.90609245 -5888.03016027
entropy T*S EENTRO = -0.02633984
eigenvalues EBANDS = -868.77154464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.11639328 eV
energy without entropy = -153.09005344 energy(sigma->0) = -153.10761333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.1500218E+02 (-0.1524897E+02)
number of electron 136.0000032 magnetization 22.9721822
augmentation part -7.0670111 magnetization 20.5224983
Broyden mixing:
rms(total) = 0.15992E+01 rms(broyden)= 0.15868E+01
rms(prec ) = 0.16223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.1300 0.0628 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12473.56961224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.28943888
PAW double counting = 8204.68867411 -7644.91497579
entropy T*S EENTRO = -0.03209341
eigenvalues EBANDS = -828.79750736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.11421073 eV
energy without entropy = -138.08211732 energy(sigma->0) = -138.10351293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.1728249E+02 (-0.1261102E+02)
number of electron 136.0000050 magnetization 22.3374098
augmentation part -6.9449839 magnetization 19.8066411
Broyden mixing:
rms(total) = 0.26005E+01 rms(broyden)= 0.25879E+01
rms(prec ) = 0.26130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4310
1.1168 0.3651 0.0629 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12521.34688517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.94037447
PAW double counting = 10977.43607697 -10418.55859524
entropy T*S EENTRO = -0.02611802
eigenvalues EBANDS = -801.76154585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.39669894 eV
energy without entropy = -155.37058092 energy(sigma->0) = -155.38799293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.2064215E+02 (-0.2679763E+02)
number of electron 136.0000033 magnetization 18.3839917
augmentation part -6.9994975 magnetization 15.9758455
Broyden mixing:
rms(total) = 0.10973E+01 rms(broyden)= 0.10833E+01
rms(prec ) = 0.11012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
1.6298 0.5080 0.5080 0.0630 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12529.10790156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.75757521
PAW double counting = 11079.19352878 -10520.47657487
entropy T*S EENTRO = -0.02728762
eigenvalues EBANDS = -773.37948353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.75455116 eV
energy without entropy = -134.72726354 energy(sigma->0) = -134.74545529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1329017E+02 (-0.2209682E+01)
number of electron 136.0000037 magnetization 14.9661487
augmentation part -6.9607305 magnetization 12.8850153
Broyden mixing:
rms(total) = 0.70734E+00 rms(broyden)= 0.70643E+00
rms(prec ) = 0.71746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7141
2.1990 0.8537 0.5053 0.5053 0.0630 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12564.90016334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.40795991
PAW double counting = 12662.24481983 -12102.42883470
entropy T*S EENTRO = -0.02187232
eigenvalues EBANDS = -749.33145135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.04471896 eV
energy without entropy = -148.02284663 energy(sigma->0) = -148.03742818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.1667507E+05 (-0.1534169E+05)
number of electron 135.9999959 magnetization 14.9802730
augmentation part -6.6205204 magnetization 15.1426651
Broyden mixing:
rms(total) = 0.10630E+02 rms(broyden)= 0.10465E+02
rms(prec ) = 0.11220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
2.1870 0.8638 0.5040 0.5040 0.0630 0.1587 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12587.83554011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.45949711
PAW double counting = 13408.33322580 -12776.70018822
entropy T*S EENTRO = -0.01759418
eigenvalues EBANDS = -17472.23877951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16823.11763048 eV
energy without entropy = -16823.10003631 energy(sigma->0) = -16823.11176576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.1670580E+05 (-0.1104817E+04)
number of electron 136.0000031 magnetization 13.1367643
augmentation part -6.7355255 magnetization 13.3697516
Broyden mixing:
rms(total) = 0.19813E+01 rms(broyden)= 0.13223E+01
rms(prec ) = 0.13450E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.4727 0.8329 0.5161 0.5161 0.0630 0.1655 0.1374 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12589.21594215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.90724797
PAW double counting = 13325.51690557 -12768.06000016
entropy T*S EENTRO = 0.00558499
eigenvalues EBANDS = -696.46176031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.32171719 eV
energy without entropy = -117.32730218 energy(sigma->0) = -117.32357885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.2813029E+02 (-0.2071070E+02)
number of electron 136.0000030 magnetization 11.0601467
augmentation part -6.9309635 magnetization 10.3954537
Broyden mixing:
rms(total) = 0.98801E+00 rms(broyden)= 0.94333E+00
rms(prec ) = 0.96078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.6132 0.9653 0.6334 0.4473 0.0630 0.2523 0.2523 0.1580 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12596.50894277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.19105688
PAW double counting = 14486.28729534 -13933.16335575
entropy T*S EENTRO = -0.00194233
eigenvalues EBANDS = -707.67475252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.45201207 eV
energy without entropy = -145.45006973 energy(sigma->0) = -145.45136462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.8895359E+01 (-0.3091191E+01)
number of electron 136.0000032 magnetization 8.1691199
augmentation part -6.9470618 magnetization 7.3494228
Broyden mixing:
rms(total) = 0.61058E+00 rms(broyden)= 0.60743E+00
rms(prec ) = 0.61731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.6588 1.3521 0.6898 0.6898 0.4282 0.0630 0.2903 0.2903 0.1568 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12600.33422653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.95991633
PAW double counting = 14391.16836225 -13835.10610310
entropy T*S EENTRO = 0.00819332
eigenvalues EBANDS = -711.92442342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.34737096 eV
energy without entropy = -154.35556428 energy(sigma->0) = -154.35010207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.4079192E+01 (-0.6415399E+00)
number of electron 136.0000032 magnetization 4.8907341
augmentation part -6.9180279 magnetization 4.5236807
Broyden mixing:
rms(total) = 0.52461E+00 rms(broyden)= 0.52446E+00
rms(prec ) = 0.53654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
3.2353 2.0589 0.7896 0.6547 0.6547 0.4138 0.0630 0.2874 0.2874 0.1569
0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12598.26307972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.45850266
PAW double counting = 13945.79987457 -13388.44198755
entropy T*S EENTRO = -0.00552472
eigenvalues EBANDS = -714.85808529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.42656254 eV
energy without entropy = -158.42103781 energy(sigma->0) = -158.42472096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.3094049E+03 (-0.2489163E+03)
number of electron 135.9999981 magnetization 4.8330484
augmentation part -6.8285051 magnetization 4.5212653
Broyden mixing:
rms(total) = 0.57716E+01 rms(broyden)= 0.56518E+01
rms(prec ) = 0.61095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
3.2534 2.0652 0.7950 0.6452 0.6452 0.4100 0.0630 0.2888 0.2888 0.1569
0.0045 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12598.19125399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.05013261
PAW double counting = 13720.85891531 -13160.64836968
entropy T*S EENTRO = -0.02652043
eigenvalues EBANDS = -1023.57486740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -467.83148597 eV
energy without entropy = -467.80496554 energy(sigma->0) = -467.82264583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.3072821E+03 (-0.3885402E+03)
number of electron 136.0000034 magnetization 3.0833094
augmentation part -6.8672952 magnetization 3.0896225
Broyden mixing:
rms(total) = 0.10530E+01 rms(broyden)= 0.46688E+00
rms(prec ) = 0.47518E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
3.7058 2.3501 0.7600 0.7600 0.5646 0.5646 0.3953 0.0630 0.2876 0.2876
0.1569 0.0045 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12597.83644545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.91572725
PAW double counting = 13718.15617810 -13159.97565510
entropy T*S EENTRO = 0.01516806
eigenvalues EBANDS = -717.79364720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.54938599 eV
energy without entropy = -160.56455405 energy(sigma->0) = -160.55444201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.7884877E+01 (-0.1490734E+01)
number of electron 136.0000034 magnetization 1.9548012
augmentation part -6.8958127 magnetization 1.9913684
Broyden mixing:
rms(total) = 0.50803E+00 rms(broyden)= 0.47245E+00
rms(prec ) = 0.47903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
5.0712 2.4259 0.9939 0.7738 0.7738 0.5206 0.5206 0.0630 0.3456 0.2884
0.2884 0.1569 0.0045 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12593.66879478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.74235100
PAW double counting = 13646.16982323 -13087.85037715
entropy T*S EENTRO = 0.02879402
eigenvalues EBANDS = -725.17209995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.43426278 eV
energy without entropy = -168.46305680 energy(sigma->0) = -168.44386079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.1395224E+02 (-0.6236719E+01)
number of electron 136.0000045 magnetization 1.8997802
augmentation part -6.8617817 magnetization 1.8965390
Broyden mixing:
rms(total) = 0.12990E+01 rms(broyden)= 0.12959E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
5.1756 2.3252 1.0087 0.7609 0.7609 0.5626 0.4876 0.0630 0.2918 0.2918
0.1569 0.2576 0.2373 0.0045 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12588.57688605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.20200106
PAW double counting = 13582.23985180 -13024.02353425
entropy T*S EENTRO = 0.03108176
eigenvalues EBANDS = -742.65575616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.38650110 eV
energy without entropy = -182.41758287 energy(sigma->0) = -182.39686169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1362691E+02 (-0.9377706E+01)
number of electron 136.0000033 magnetization 1.3500939
augmentation part -6.8973662 magnetization 1.3407121
Broyden mixing:
rms(total) = 0.48859E+00 rms(broyden)= 0.48473E+00
rms(prec ) = 0.49099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
5.5690 2.3493 1.1755 1.1755 0.6471 0.6471 0.4989 0.4989 0.4104 0.2895
0.2895 0.0630 0.1569 0.1018 0.0045 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12588.48777983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.96537281
PAW double counting = 13632.04712085 -13074.31281509
entropy T*S EENTRO = 0.02343637
eigenvalues EBANDS = -728.86492470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75959237 eV
energy without entropy = -168.78302874 energy(sigma->0) = -168.76740449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.3448916E+01 (-0.2357435E+00)
number of electron 136.0000034 magnetization 0.8500494
augmentation part -6.9003388 magnetization 0.8072364
Broyden mixing:
rms(total) = 0.43406E+00 rms(broyden)= 0.43389E+00
rms(prec ) = 0.43883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
6.2826 2.5936 1.4179 0.9277 0.7936 0.7936 0.5162 0.5162 0.4592 0.3772
0.2889 0.2889 0.0630 0.1569 0.1040 0.0045 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12579.93419006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.17752202
PAW double counting = 13505.18755781 -12947.11666351
entropy T*S EENTRO = 0.02405751
eigenvalues EBANDS = -739.99249060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20850804 eV
energy without entropy = -172.23256554 energy(sigma->0) = -172.21652721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) :-0.8150450E+03 (-0.7424777E+03)
number of electron 135.9999974 magnetization 0.8519782
augmentation part -6.8660601 magnetization 0.2576951
Broyden mixing:
rms(total) = 0.83005E+01 rms(broyden)= 0.81303E+01
rms(prec ) = 0.88999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
6.2808 2.5939 1.4239 0.9303 0.7928 0.7928 0.5152 0.5152 0.4584 0.3767
0.2889 0.2889 0.0630 0.1569 0.1040 0.0258 0.0045 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12573.95627778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.71634774
PAW double counting = 13448.72727562 -12881.83717104
entropy T*S EENTRO = -0.01614340
eigenvalues EBANDS = -1569.25556576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -987.25348725 eV
energy without entropy = -987.23734385 energy(sigma->0) = -987.24810612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) : 0.5868374E+03 (-0.1464240E+03)
number of electron 135.9999993 magnetization 0.8149052
augmentation part -6.9492887 magnetization 3.3954823
Broyden mixing:
rms(total) = 0.66138E+01 rms(broyden)= 0.65001E+01
rms(prec ) = 0.68128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
6.2896 2.5997 1.4004 0.9308 0.7883 0.7883 0.5073 0.5073 0.4840 0.3768
0.2889 0.2889 0.1569 0.0630 0.1037 0.0258 0.0045 0.0046 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12574.66732829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.80694155
PAW double counting = 13459.57043203 -12896.34767791
entropy T*S EENTRO = -0.01969477
eigenvalues EBANDS = -981.94561585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.41608349 eV
energy without entropy = -400.39638872 energy(sigma->0) = -400.40951856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2338267E+03 (-0.5119243E+03)
number of electron 136.0000035 magnetization 0.6386831
augmentation part -6.9045426 magnetization 0.6148481
Broyden mixing:
rms(total) = 0.15672E+01 rms(broyden)= 0.40805E+00
rms(prec ) = 0.41357E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
6.3448 2.6097 1.3680 0.9556 0.9556 0.8039 0.4915 0.4915 0.3869 0.3869
0.3833 0.2912 0.2912 0.0630 0.1569 0.1021 0.0045 0.0258 0.0163 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12574.79361994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.09052801
PAW double counting = 13435.48010018 -12878.05223380
entropy T*S EENTRO = 0.02399478
eigenvalues EBANDS = -742.95781155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.58935549 eV
energy without entropy = -166.61335028 energy(sigma->0) = -166.59735375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.1343266E+05 (-0.1242319E+05)
number of electron 135.9999941 magnetization 0.6712572
augmentation part -6.5610418 magnetization -2.3486201
Broyden mixing:
rms(total) = 0.10097E+02 rms(broyden)= 0.99244E+01
rms(prec ) = 0.10722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
6.3490 2.5980 1.3896 0.9438 0.9438 0.8132 0.4882 0.4882 0.3841 0.3841
0.3816 0.2914 0.2914 0.1569 0.0630 0.1020 0.0258 0.0171 0.0045 0.0079
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12569.32319937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.65509364
PAW double counting = 13459.19344707 -12858.59463917
entropy T*S EENTRO = -0.01065069
eigenvalues EBANDS = -14219.66087817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13599.25027113 eV
energy without entropy = -13599.23962043 energy(sigma->0) = -13599.24672090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.1136458E+05 (-0.1081004E+04)
number of electron 136.0000015 magnetization 0.6711910
augmentation part -6.6764629 magnetization -4.1985447
Broyden mixing:
rms(total) = 0.11182E+02 rms(broyden)= 0.11096E+02
rms(prec ) = 0.11296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
6.3483 2.5993 1.3272 1.0587 0.8705 0.8705 0.4866 0.4866 0.4099 0.4099
0.3668 0.2904 0.2904 0.1569 0.0630 0.1022 0.0258 0.0045 0.0171 0.0090
0.0090 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12570.51278392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.40205435
PAW double counting = 13428.12570072 -12871.03043112
entropy T*S EENTRO = -0.00497370
eigenvalues EBANDS = -2815.64915508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2234.67295460 eV
energy without entropy = -2234.66798090 energy(sigma->0) = -2234.67129670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.2071381E+04 (-0.7247736E+03)
number of electron 136.0000034 magnetization 0.4403154
augmentation part -6.8794708 magnetization 0.3904243
Broyden mixing:
rms(total) = 0.14532E+01 rms(broyden)= 0.39282E+00
rms(prec ) = 0.39954E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
6.4135 2.5391 1.6910 1.0244 1.0244 0.7428 0.4989 0.4767 0.4767 0.3922
0.3558 0.3558 0.2886 0.2886 0.0630 0.1569 0.1028 0.0045 0.0258 0.0220
0.0156 0.0063 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12569.85329965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.81971014
PAW double counting = 13419.86044578 -12861.85876809
entropy T*S EENTRO = 0.01671476
eigenvalues EBANDS = -745.43846400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.29233849 eV
energy without entropy = -163.30905325 energy(sigma->0) = -163.29791007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.8296057E-01 (-0.8045907E+02)
number of electron 136.0000029 magnetization 0.4471222
augmentation part -6.9300902 magnetization 0.4694584
Broyden mixing:
rms(total) = 0.78055E+00 rms(broyden)= 0.73059E+00
rms(prec ) = 0.80021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
6.3646 2.6187 1.7102 1.0132 1.0132 0.7459 0.4919 0.4919 0.4818 0.3981
0.3153 0.3153 0.2891 0.2891 0.1569 0.0630 0.1208 0.1024 0.0045 0.0258
0.0218 0.0155 0.0063 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12564.69400556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.62520694
PAW double counting = 13510.17326394 -12955.25237591
entropy T*S EENTRO = 0.03505695
eigenvalues EBANDS = -742.64685323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.20937792 eV
energy without entropy = -163.24443486 energy(sigma->0) = -163.22106356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1004566E+02 (-0.7718453E+01)
number of electron 136.0000036 magnetization 0.4447987
augmentation part -6.9171974 magnetization 0.4305453
Broyden mixing:
rms(total) = 0.40585E+00 rms(broyden)= 0.40040E+00
rms(prec ) = 0.40804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
6.3493 2.6902 1.6613 1.0162 1.0162 0.6954 0.3984 0.3984 0.5062 0.4515
0.4515 0.4163 0.2901 0.2901 0.3268 0.1569 0.0630 0.1027 0.0608 0.0258
0.0219 0.0155 0.0045 0.0063 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12564.05153446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.20116193
PAW double counting = 13473.27637498 -12914.92006341
entropy T*S EENTRO = 0.02413197
eigenvalues EBANDS = -756.18352864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.25503865 eV
energy without entropy = -173.27917062 energy(sigma->0) = -173.26308264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.1475195E+01 (-0.1003567E+01)
number of electron 136.0000035 magnetization 0.3905408
augmentation part -6.9088502 magnetization 0.3822416
Broyden mixing:
rms(total) = 0.40079E+00 rms(broyden)= 0.40039E+00
rms(prec ) = 0.40561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
6.4251 2.6625 2.1145 0.9802 0.9802 0.8532 0.8532 0.5189 0.5189 0.5017
0.5017 0.3733 0.3278 0.3278 0.2894 0.2894 0.1569 0.0630 0.1028 0.0662
0.0045 0.0258 0.0219 0.0155 0.0063 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12562.27662867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.35031043
PAW double counting = 13422.56659991 -12865.75331529
entropy T*S EENTRO = 0.02456431
eigenvalues EBANDS = -757.74188636
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.73023369 eV
energy without entropy = -174.75479800 energy(sigma->0) = -174.73842179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4646264E+02 (-0.2326422E+03)
number of electron 136.0000033 magnetization 0.3907798
augmentation part -7.0162104 magnetization 0.2770452
Broyden mixing:
rms(total) = 0.10509E+01 rms(broyden)= 0.10505E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
6.4292 2.5997 2.1950 0.9632 0.9632 0.8554 0.8554 0.5094 0.5094 0.5032
0.5032 0.3717 0.2894 0.2894 0.3279 0.3279 0.1569 0.0630 0.1028 0.0665
0.0113 0.0045 0.0258 0.0219 0.0155 0.0063 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9065.71295515
-Hartree energ DENC = -12562.10582169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41720325
PAW double counting = 13436.79417888 -12941.35498643
entropy T*S EENTRO = -0.04861780
eigenvalues EBANDS = -742.86117032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.19287775 eV
energy without entropy = -221.14425995 energy(sigma->0) = -221.17667182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------