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 2026.01.31 19:49:33
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
MAGMOM = 0.106 2*0.02 0.008 0.053 0.06 0.011 0.003 0.004 3*0 0.001 3*0 0.001 0 0.001 2*0 -0.006 1.087
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 C 08Apr2002
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 N 08Apr2002
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
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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.427 0.522 0.592- 3 1.89
2 0.224 0.546 0.426- 15 0.47 5 0.98 13 1.20
3 0.527 0.664 0.533- 9 1.66 1 1.89 6 1.98 7 2.11
4 0.335 0.372 0.671- 12 1.14
5 0.273 0.469 0.451- 15 0.97 2 0.98 13 1.15 14 1.29
6 0.622 0.719 0.692- 16 1.05 18 1.15 17 1.15 3 1.98
7 0.695 0.612 0.444- 19 1.13 20 1.18 21 1.20 3 2.11
8 0.421 0.404 0.767-
9 0.536 0.806 0.446- 3 1.66
10 0.256 0.271 0.683-
11 0.391 0.226 0.738-
12 0.341 0.303 0.581- 4 1.14
13 0.183 0.438 0.401- 5 1.15 2 1.20
14 0.273 0.410 0.335- 5 1.29
15 0.242 0.532 0.386- 2 0.47 5 0.97
16 0.550 0.750 0.754- 6 1.05
17 0.686 0.809 0.708- 6 1.15
18 0.656 0.640 0.767- 6 1.15
19 0.676 0.574 0.340- 7 1.13
20 0.743 0.513 0.481- 7 1.18
21 0.776 0.688 0.415- 7 1.20
22 0.153 0.593 0.630-
23 0.250 0.779 0.610-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.427418330 0.522104840 0.592473280
0.223878000 0.546282460 0.426247800
0.527275950 0.664371570 0.533119020
0.334904560 0.372015450 0.671469060
0.273348950 0.468747790 0.450801890
0.622489360 0.718788330 0.692205520
0.695142250 0.611915760 0.444337940
0.421329800 0.403916270 0.766731610
0.535659520 0.805981650 0.446480150
0.255563740 0.270613180 0.683075990
0.390844280 0.225717140 0.738359370
0.340774860 0.302825430 0.581167950
0.183253290 0.438399110 0.400623210
0.273473770 0.410489320 0.335347210
0.241923580 0.532446620 0.385819430
0.550374820 0.750390520 0.754127440
0.685741480 0.809097860 0.708229540
0.656118110 0.640091310 0.766980290
0.675918740 0.573809720 0.340455770
0.743435980 0.512975880 0.481117290
0.776099540 0.687618790 0.415255320
0.153118740 0.593275080 0.629654940
0.249920110 0.778737810 0.609528320
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 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. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 14
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.42741833 0.52210484 0.59247328
0.22387800 0.54628246 0.42624780
0.52727595 0.66437157 0.53311902
0.33490456 0.37201545 0.67146906
0.27334895 0.46874779 0.45080189
0.62248936 0.71878833 0.69220552
0.69514225 0.61191576 0.44433794
0.42132980 0.40391627 0.76673161
0.53565952 0.80598165 0.44648015
0.25556374 0.27061318 0.68307599
0.39084428 0.22571714 0.73835937
0.34077486 0.30282543 0.58116795
0.18325329 0.43839911 0.40062321
0.27347377 0.41048932 0.33534721
0.24192358 0.53244662 0.38581943
0.55037482 0.75039052 0.75412744
0.68574148 0.80909786 0.70822954
0.65611811 0.64009131 0.76698029
0.67591874 0.57380972 0.34045577
0.74343598 0.51297588 0.48111729
0.77609954 0.68761879 0.41525532
0.15311874 0.59327508 0.62965494
0.24992011 0.77873781 0.60952832
position of ions in cartesian coordinates (Angst):
4.70160163 5.22104840 5.92473280
2.46265800 5.46282460 4.26247800
5.80003545 6.64371570 5.33119020
3.68395016 3.72015450 6.71469060
3.00683845 4.68747790 4.50801890
6.84738296 7.18788330 6.92205520
7.64656475 6.11915760 4.44337940
4.63462780 4.03916270 7.66731610
5.89225472 8.05981650 4.46480150
2.81120114 2.70613180 6.83075990
4.29928708 2.25717140 7.38359370
3.74852346 3.02825430 5.81167950
2.01578619 4.38399110 4.00623210
3.00821147 4.10489320 3.35347210
2.66115938 5.32446620 3.85819430
6.05412302 7.50390520 7.54127440
7.54315628 8.09097860 7.08229540
7.21729921 6.40091310 7.66980290
7.43510614 5.73809720 3.40455770
8.17779578 5.12975880 4.81117290
8.53709494 6.87618790 4.15255320
1.68430614 5.93275080 6.29654940
2.74912121 7.78737810 6.09528320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 161348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2249. kBytes
fftplans : 12866. kBytes
grid : 48960. kBytes
one-center: 141. kBytes
wavefun : 67132. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.3690000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2220
Maximum index for augmentation-charges 1334 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.3958875E+03 (-0.1383873E+04)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2218.00260349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.92593016
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00708019
eigenvalues EBANDS = -305.24608097
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.88745878 eV
energy without entropy = 395.89453897 energy(sigma->0) = 395.88981884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.3279683E+03 (-0.3168065E+03)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2218.00260349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.92593016
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.01694476
eigenvalues EBANDS = -633.20447481
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.91920037 eV
energy without entropy = 67.93614513 energy(sigma->0) = 67.92484863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) :-0.8921645E+02 (-0.8712004E+02)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2218.00260349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.92593016
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02083348
eigenvalues EBANDS = -722.41703982
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.29725336 eV
energy without entropy = -21.27641988 energy(sigma->0) = -21.29030887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.5159824E+01 (-0.4981799E+01)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2218.00260349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.92593016
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02853770
eigenvalues EBANDS = -727.56915913
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.45707690 eV
energy without entropy = -26.42853919 energy(sigma->0) = -26.44756433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.1493206E+00 (-0.1486120E+00)
number of electron 50.0000015 magnetization 1.0512765
augmentation part 0.6628487 magnetization 0.5579845
Broyden mixing:
rms(total) = 0.35353E+02 rms(broyden)= 0.35352E+02
rms(prec ) = 0.35512E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2218.00260349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.92593016
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02417619
eigenvalues EBANDS = -727.72284125
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.60639750 eV
energy without entropy = -26.58222131 energy(sigma->0) = -26.59833877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1662
total energy-change (2. order) : 0.3377803E+01 (-0.4397097E+02)
number of electron 50.0000020 magnetization 0.7252359
augmentation part 0.6069982 magnetization 0.5466800
Broyden mixing:
rms(total) = 0.32802E+01 rms(broyden)= 0.32759E+01
rms(prec ) = 0.46664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2349.83070628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.62633211
PAW double counting = 101810.73320783 -101782.96306223
entropy T*S EENTRO = -0.02492728
eigenvalues EBANDS = -596.19318565
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.22859406 eV
energy without entropy = -23.20366678 energy(sigma->0) = -23.22028496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) : 0.9449069E+01 (-0.2146860E+02)
number of electron 50.0000010 magnetization 0.5728313
augmentation part 0.5026094 magnetization 0.3195734
Broyden mixing:
rms(total) = 0.66967E+01 rms(broyden)= 0.66955E+01
rms(prec ) = 0.72775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
1.1970 0.4920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2338.60337091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.41146842
PAW double counting = 98052.33498015 -98024.53431892
entropy T*S EENTRO = -0.01559155
eigenvalues EBANDS = -600.79644003
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.77952540 eV
energy without entropy = -13.76393385 energy(sigma->0) = -13.77432821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) : 0.1698622E+02 (-0.2005612E+01)
number of electron 50.0000014 magnetization 0.5729228
augmentation part 0.6480211 magnetization 0.0076002
Broyden mixing:
rms(total) = 0.33282E+01 rms(broyden)= 0.33277E+01
rms(prec ) = 0.34523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
1.1926 0.4959 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2360.72261203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.51151061
PAW double counting = 117563.87410666 -117536.52659149
entropy T*S EENTRO = -0.05685311
eigenvalues EBANDS = -561.29661668
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20669141 eV
energy without entropy = 3.26354452 energy(sigma->0) = 3.22564245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.7306906E+00 (-0.6945472E+00)
number of electron 50.0000011 magnetization 0.5245730
augmentation part 0.6546135 magnetization 0.1967137
Broyden mixing:
rms(total) = 0.30010E+01 rms(broyden)= 0.30008E+01
rms(prec ) = 0.31513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
1.2026 0.5080 0.0855 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2360.35350965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.52295372
PAW double counting = 117388.82996038 -117361.47618161
entropy T*S EENTRO = -0.03245342
eigenvalues EBANDS = -562.43851601
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47600086 eV
energy without entropy = 2.50845427 energy(sigma->0) = 2.48681866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) : 0.2134066E+00 (-0.1785194E+00)
number of electron 50.0000014 magnetization 0.5904877
augmentation part 0.6003023 magnetization 1.1047363
Broyden mixing:
rms(total) = 0.35094E+01 rms(broyden)= 0.35088E+01
rms(prec ) = 0.36025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4002
1.2002 0.5168 0.0981 0.0929 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2362.14437616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.74737304
PAW double counting = 117063.15031423 -117035.78807792
entropy T*S EENTRO = -0.05614822
eigenvalues EBANDS = -560.64342500
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.68940742 eV
energy without entropy = 2.74555565 energy(sigma->0) = 2.70812350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1431501E+00 (-0.1123876E+00)
number of electron 50.0000014 magnetization 0.5560573
augmentation part 0.5906775 magnetization -0.2162538
Broyden mixing:
rms(total) = 0.36548E+01 rms(broyden)= 0.36542E+01
rms(prec ) = 0.37442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3720
1.1955 0.5189 0.1384 0.1446 0.1446 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2361.78946817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.63477467
PAW double counting = 116738.62426299 -116711.25912603
entropy T*S EENTRO = -0.05897381
eigenvalues EBANDS = -561.02895977
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.54625733 eV
energy without entropy = 2.60523114 energy(sigma->0) = 2.56591526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.1909150E+00 (-0.1106801E-01)
number of electron 50.0000014 magnetization 0.5511089
augmentation part 0.5847326 magnetization 0.4413765
Broyden mixing:
rms(total) = 0.36869E+01 rms(broyden)= 0.36868E+01
rms(prec ) = 0.37733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
1.1935 0.5179 0.1492 0.1618 0.1618 0.1099 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2361.57472172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.64929572
PAW double counting = 116643.48490870 -116616.12777852
entropy T*S EENTRO = -0.08804331
eigenvalues EBANDS = -561.03023599
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.73717233 eV
energy without entropy = 2.82521564 energy(sigma->0) = 2.76652010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.6568526E-02 (-0.1103921E-02)
number of electron 50.0000014 magnetization 0.5878005
augmentation part 0.5840758 magnetization 0.5625812
Broyden mixing:
rms(total) = 0.37127E+01 rms(broyden)= 0.37127E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3642
1.1837 0.5189 0.2846 0.2846 0.1905 0.1905 0.1441 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2361.53855870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.64928507
PAW double counting = 116655.77770578 -116628.42123003
entropy T*S EENTRO = -0.08587823
eigenvalues EBANDS = -561.06133049
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.74374086 eV
energy without entropy = 2.82961909 energy(sigma->0) = 2.77236693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.1383648E-01 (-0.1762486E+00)
number of electron 50.0000013 magnetization 0.6075820
augmentation part 0.5816822 magnetization 0.4486163
Broyden mixing:
rms(total) = 0.38434E+01 rms(broyden)= 0.38423E+01
rms(prec ) = 0.39194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3937
1.1568 0.5083 0.4018 0.4018 0.3253 0.2810 0.1868 0.1718 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2360.28009637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.55835007
PAW double counting = 115823.39020862 -115796.04114607
entropy T*S EENTRO = -0.00577770
eigenvalues EBANDS = -562.28770866
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.75757734 eV
energy without entropy = 2.76335504 energy(sigma->0) = 2.75950324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4393874E+00 (-0.6664383E+00)
number of electron 50.0000013 magnetization 0.5680089
augmentation part 0.5830883 magnetization 0.5613555
Broyden mixing:
rms(total) = 0.40164E+01 rms(broyden)= 0.40152E+01
rms(prec ) = 0.40992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
1.1509 0.5044 0.4087 0.4087 0.3043 0.1841 0.2419 0.2419 0.1122 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2363.68830460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.92667422
PAW double counting = 114081.28431847 -114053.85587324
entropy T*S EENTRO = 0.03922135
eigenvalues EBANDS = -559.81159372
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.31818993 eV
energy without entropy = 2.27896858 energy(sigma->0) = 2.30511615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.1157414E+00 (-0.1886684E-01)
number of electron 50.0000013 magnetization 0.5840366
augmentation part 0.5885918 magnetization 0.4703208
Broyden mixing:
rms(total) = 0.39011E+01 rms(broyden)= 0.39010E+01
rms(prec ) = 0.39883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4162
1.1424 0.4808 0.4242 0.4242 0.4996 0.4041 0.4041 0.3454 0.1819 0.1105
0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2363.92328020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.85979550
PAW double counting = 114279.42913031 -114252.00497343
entropy T*S EENTRO = -0.01995453
eigenvalues EBANDS = -559.33053380
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.43393130 eV
energy without entropy = 2.45388583 energy(sigma->0) = 2.44058281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.1579339E+00 (-0.3380168E-02)
number of electron 50.0000013 magnetization 0.5477831
augmentation part 0.5882523 magnetization 0.4404888
Broyden mixing:
rms(total) = 0.39313E+01 rms(broyden)= 0.39313E+01
rms(prec ) = 0.40183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
1.1318 0.7008 0.7008 0.6178 0.6178 0.4529 0.4529 0.4783 0.4049 0.1814
0.1599 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2363.95641113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.82652087
PAW double counting = 114227.19103292 -114199.76542705
entropy T*S EENTRO = 0.02087887
eigenvalues EBANDS = -559.46434449
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.27599744 eV
energy without entropy = 2.25511857 energy(sigma->0) = 2.26903782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.3066839E+00 (-0.5026389E+00)
number of electron 50.0000012 magnetization 0.2969774
augmentation part 0.5928766 magnetization 0.8731831
Broyden mixing:
rms(total) = 0.41674E+01 rms(broyden)= 0.41668E+01
rms(prec ) = 0.42681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5492
1.0402 0.7225 0.7225 0.8382 0.8382 0.6113 0.6113 0.5107 0.3965 0.3965
0.1813 0.1600 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2367.91240747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.30376758
PAW double counting = 112646.95831309 -112619.42499865
entropy T*S EENTRO = -0.03928799
eigenvalues EBANDS = -556.33982048
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.96931354 eV
energy without entropy = 2.00860153 energy(sigma->0) = 1.98240954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) : 0.6222127E+01 (-0.4428383E+01)
number of electron 50.0000015 magnetization 0.2672740
augmentation part 0.5261907 magnetization 0.6007063
Broyden mixing:
rms(total) = 0.55674E+01 rms(broyden)= 0.55671E+01
rms(prec ) = 0.58570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5471
1.0348 0.9166 0.9166 0.7761 0.7761 0.6356 0.6356 0.5049 0.3971 0.3971
0.1600 0.1105 0.1814 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2391.29797838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.59099612
PAW double counting = 102198.36582039 -102170.29942423
entropy T*S EENTRO = -0.03144332
eigenvalues EBANDS = -536.56027729
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.19144073 eV
energy without entropy = 8.22288405 energy(sigma->0) = 8.20192184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.1218299E+01 (-0.1336174E+00)
number of electron 50.0000015 magnetization 0.3151963
augmentation part 0.5335493 magnetization 0.4461048
Broyden mixing:
rms(total) = 0.55758E+01 rms(broyden)= 0.55758E+01
rms(prec ) = 0.58941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
1.0375 0.7798 0.7798 0.9031 0.9031 0.6062 0.6062 0.5149 0.3932 0.3932
0.1813 0.1600 0.1105 0.1914 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2393.19674110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.04800592
PAW double counting = 101718.88008603 -101690.77550311
entropy T*S EENTRO = -0.01091060
eigenvalues EBANDS = -534.95894522
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.40973936 eV
energy without entropy = 9.42064996 energy(sigma->0) = 9.41337623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1650
total energy-change (2. order) :-0.1489414E+01 (-0.3626314E-01)
number of electron 50.0000016 magnetization -0.1424836
augmentation part 0.5381253 magnetization -0.0683176
Broyden mixing:
rms(total) = 0.55143E+01 rms(broyden)= 0.55143E+01
rms(prec ) = 0.58141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
1.0413 0.9753 0.9753 0.7735 0.7735 0.6177 0.6177 0.5212 0.4030 0.4030
0.3695 0.3695 0.1813 0.1105 0.1600 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2391.43430111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.46041026
PAW double counting = 101920.01469002 -101891.95549881
entropy T*S EENTRO = -0.00314891
eigenvalues EBANDS = -536.58557327
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.92032563 eV
energy without entropy = 7.92347454 energy(sigma->0) = 7.92137526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.4975853E+01 (-0.5486359E+00)
number of electron 50.0000015 magnetization -0.8116027
augmentation part 0.5425637 magnetization 1.1676812
Broyden mixing:
rms(total) = 0.57562E+01 rms(broyden)= 0.57562E+01
rms(prec ) = 0.61012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.0462 1.0462 1.0473 0.7677 0.7677 0.5371 0.6288 0.6288 0.5306 0.4605
0.4605 0.4002 0.4002 0.1600 0.1105 0.1813 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2396.43005565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.59950120
PAW double counting = 102706.13813938 -102677.88264511
entropy T*S EENTRO = 0.01861983
eigenvalues EBANDS = -531.97112833
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.89617877 eV
energy without entropy = 12.87755894 energy(sigma->0) = 12.88997216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) : 0.1116608E+01 (-0.7775907E+00)
number of electron 50.0000015 magnetization -1.8665294
augmentation part 0.5647466 magnetization 0.0768833
Broyden mixing:
rms(total) = 0.56001E+01 rms(broyden)= 0.56001E+01
rms(prec ) = 0.59696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5629
1.0861 1.0861 1.0479 0.7704 0.7704 0.6847 0.6411 0.6411 0.4959 0.4959
0.1600 0.1105 0.5256 0.3972 0.3972 0.1813 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2394.83058428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.20528462
PAW double counting = 105699.10290717 -105670.84883898
entropy T*S EENTRO = 0.00599744
eigenvalues EBANDS = -533.04572620
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.01278722 eV
energy without entropy = 14.00678978 energy(sigma->0) = 14.01078808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.8896350E+01 (-0.1140061E+01)
number of electron 50.0000014 magnetization -4.8760844
augmentation part 0.5788578 magnetization -2.9334600
Broyden mixing:
rms(total) = 0.52714E+01 rms(broyden)= 0.52713E+01
rms(prec ) = 0.56530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
1.2318 1.2318 0.8045 0.8140 0.8140 1.0640 0.6900 0.6900 0.6214 0.6214
0.4482 0.4482 0.5323 0.4174 0.4174 0.4035 0.1813 0.1600 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2391.56639450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.50675766
PAW double counting = 112341.75914209 -112313.49648966
entropy T*S EENTRO = 0.00663360
eigenvalues EBANDS = -532.72425914
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.90913750 eV
energy without entropy = 22.90250389 energy(sigma->0) = 22.90692629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) : 0.3522919E+02 (-0.6744464E+01)
number of electron 50.0000017 magnetization -6.3836061
augmentation part 0.6984221 magnetization -4.4256892
Broyden mixing:
rms(total) = 0.46686E+01 rms(broyden)= 0.46683E+01
rms(prec ) = 0.49655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.3149 1.3149 0.8293 0.8266 0.8266 1.0791 0.7556 0.7556 0.6748 0.6748
0.1600 0.1105 0.4772 0.4772 0.5320 0.1813 0.4147 0.4147 0.3819 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2384.51402720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.15294193
PAW double counting = 137927.60606112 -137898.73808413
entropy T*S EENTRO = 0.01257972
eigenvalues EBANDS = -529.80489469
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 58.13832420 eV
energy without entropy = 58.12574448 energy(sigma->0) = 58.13413096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3147129E+02 (-0.9173055E+01)
number of electron 50.0000016 magnetization -6.3739676
augmentation part 0.7667644 magnetization -4.3282676
Broyden mixing:
rms(total) = 0.57801E+01 rms(broyden)= 0.57801E+01
rms(prec ) = 0.61030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
1.3149 1.3149 0.8296 0.8269 0.8269 1.0789 0.7560 0.7560 0.6753 0.6753
0.1600 0.1105 0.4773 0.4773 0.5323 0.1813 0.4143 0.4143 0.3797 0.3797
0.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2392.10398635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.18910276
PAW double counting = 149152.87426220 -149120.13531143
entropy T*S EENTRO = 0.00583790
eigenvalues EBANDS = -514.64403491
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.60961762 eV
energy without entropy = 89.60377972 energy(sigma->0) = 89.60767165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.5510379E+01 (-0.1258878E+01)
number of electron 50.0000015 magnetization -7.1913975
augmentation part 0.7641968 magnetization -5.1604536
Broyden mixing:
rms(total) = 0.53808E+01 rms(broyden)= 0.53808E+01
rms(prec ) = 0.57287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
1.4768 1.4768 0.8414 0.8313 0.8313 0.9255 0.9255 1.0443 0.6612 0.6612
0.5219 0.5219 0.5225 0.4306 0.4306 0.4234 0.4234 0.4141 0.1813 0.1600
0.1105 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2391.94559450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96017008
PAW double counting = 149067.61207745 -149037.18252441
entropy T*S EENTRO = 0.00584011
eigenvalues EBANDS = -517.77447742
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.09923876 eV
energy without entropy = 84.09339865 energy(sigma->0) = 84.09729206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8270526E+02 (-0.3295441E+02)
number of electron 50.0000015 magnetization -7.2499183
augmentation part 0.7651389 magnetization -4.7873675
Broyden mixing:
rms(total) = 0.71685E+01 rms(broyden)= 0.71685E+01
rms(prec ) = 0.75084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
1.4920 1.4920 0.8425 0.8311 0.8311 0.9400 0.9400 1.0433 0.6602 0.6602
0.5262 0.5262 0.5237 0.4275 0.4275 0.4231 0.4231 0.4115 0.1813 0.1600
0.1105 0.0123 0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2393.79789673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.38337498
PAW double counting = 154733.49917548 -154636.52433097
entropy T*S EENTRO = -0.03406829
eigenvalues EBANDS = -511.14550640
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 166.80449552 eV
energy without entropy = 166.83856381 energy(sigma->0) = 166.81585162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.7624779E+02 (-0.6460599E+01)
number of electron 50.0000011 magnetization -7.9299339
augmentation part 0.5439295 magnetization -6.1222411
Broyden mixing:
rms(total) = 0.63571E+01 rms(broyden)= 0.63570E+01
rms(prec ) = 0.68442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.6179 1.6179 0.8473 0.8279 0.8279 1.0142 1.0142 1.0173 0.6646 0.6646
0.5773 0.5773 0.1600 0.1105 0.5185 0.4007 0.4007 0.1813 0.4092 0.4092
0.3900 0.3900 0.0123 0.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2392.04820373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.80622391
PAW double counting = 155764.60363529 -155735.50465555
entropy T*S EENTRO = 0.00925367
eigenvalues EBANDS = -520.73329312
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.55670792 eV
energy without entropy = 90.54745425 energy(sigma->0) = 90.55362337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.1044735E+03 (-0.3894907E+03)
number of electron 50.0000015 magnetization -7.0177465
augmentation part 0.7960556 magnetization -5.0262331
Broyden mixing:
rms(total) = 0.65507E+01 rms(broyden)= 0.65505E+01
rms(prec ) = 0.68638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.8526 1.8526 0.8513 0.8231 0.8231 1.0260 1.0260 1.0045 0.6806 0.6806
0.6683 0.6683 0.1600 0.1105 0.5485 0.4279 0.4279 0.1813 0.4104 0.4104
0.3603 0.3569 0.3569 0.0123 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2374.89766586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.62793912
PAW double counting = 170480.34118919 -170355.25247818
entropy T*S EENTRO = 0.02110225
eigenvalues EBANDS = -522.23367090
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.03016307 eV
energy without entropy = 195.00906082 energy(sigma->0) = 195.02312899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1244339E+03 (-0.1383222E+02)
number of electron 50.0000010 magnetization -6.3477989
augmentation part 0.6595200 magnetization -6.5273958
Broyden mixing:
rms(total) = 0.68012E+01 rms(broyden)= 0.68008E+01
rms(prec ) = 0.70986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
1.8576 1.8576 0.8526 0.8218 0.8218 1.1470 1.1470 0.9863 0.6952 0.6952
0.6630 0.6630 0.1600 0.1105 0.5413 0.4414 0.4414 0.4232 0.4232 0.4037
0.3945 0.3945 0.1813 0.1926 0.0123 0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2351.02846896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.67913972
PAW double counting = 181331.85793818 -181302.81308530
entropy T*S EENTRO = 0.02945630
eigenvalues EBANDS = -556.55245451
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.59627286 eV
energy without entropy = 70.56681657 energy(sigma->0) = 70.58645410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.2691620E+04 (-0.2107492E+04)
number of electron 50.0000009 magnetization -6.1750796
augmentation part -0.6261570 magnetization -7.5477963
Broyden mixing:
rms(total) = 0.98047E+02 rms(broyden)= 0.98047E+02
rms(prec ) = 0.98103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.8697 1.8697 1.1619 1.1619 0.8528 0.8216 0.8216 0.9868 0.7180 0.7180
0.6531 0.6531 0.1600 0.1105 0.5435 0.4413 0.4413 0.4260 0.4260 0.4137
0.3898 0.3898 0.1813 0.2106 0.0841 0.0123 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1090.67344081
-Hartree energ DENC = -2345.82501084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.11528627
PAW double counting = 186916.31335922 -187058.61794200
entropy T*S EENTRO = 0.01551080
eigenvalues EBANDS = -3096.44908811
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2621.02413721 eV
energy without entropy = -2621.03964802 energy(sigma->0) = -2621.02930748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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| |
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| 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!!! <---- |
| |
-----------------------------------------------------------------------------