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 2024.08.31 01:21:42
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 0.910 0.523 0.105- 19 2.32 14 2.35 3 2.38
2 0.869 0.240 0.432- 4 2.33 13 2.36 20 2.37
3 0.143 0.458 0.189- 8 2.28 17 2.31 1 2.38 7 2.45
4 0.112 0.290 0.339- 7 2.31 2 2.33 18 2.34 8 2.49
5 0.834 0.331 0.029- 23 2.32 7 2.35 14 2.35 10 2.37
6 0.954 0.422 0.514- 24 2.33 8 2.33 13 2.35 11 2.38
7 0.093 0.337 0.145- 4 2.31 21 2.31 5 2.35 3 2.45
8 0.189 0.411 0.380- 3 2.28 6 2.33 22 2.34 4 2.49
9 0.821 0.549 0.534- 27 2.33 11 2.34 24 2.60
10 0.782 0.246 0.879- 28 2.34 5 2.37 12 2.40 31 2.49
11 0.056 0.509 0.650- 9 2.34 16 2.36 25 2.36 6 2.38
12 0.032 0.210 0.763- 26 2.35 10 2.40 15 2.53
13 0.906 0.314 0.601- 31 2.33 6 2.35 2 2.36 15 2.40
14 0.870 0.441 0.949- 32 2.33 16 2.33 5 2.35 1 2.35
15 0.157 0.328 0.733- 29 2.32 16 2.37 13 2.40 26 2.48 12 2.53
16 0.113 0.437 0.820- 14 2.33 30 2.34 11 2.36 15 2.37
17 0.407 0.497 0.116- 3 2.31 30 2.32 19 2.33
18 0.379 0.262 0.431- 20 2.31 29 2.34 4 2.34
19 0.677 0.469 0.200- 24 2.30 1 2.32 17 2.33 23 2.58
20 0.635 0.304 0.349- 18 2.31 23 2.32 2 2.37
21 0.339 0.329 0.022- 7 2.31 30 2.36 26 2.38 23 2.39
22 0.436 0.430 0.503- 24 2.29 29 2.34 8 2.34 25 2.36
23 0.588 0.345 0.151- 20 2.32 5 2.32 21 2.39 19 2.58
24 0.699 0.447 0.407- 22 2.29 19 2.30 6 2.33 9 2.60
25 0.337 0.537 0.575- 35 1.63 22 2.36 11 2.36 27 2.40
26 0.280 0.242 0.875- 12 2.35 21 2.38 28 2.39 15 2.48
27 0.608 0.540 0.686- 9 2.33 25 2.40 32 2.48
28 0.539 0.212 0.764- 10 2.34 26 2.39 31 2.52
29 0.404 0.327 0.610- 15 2.32 18 2.34 22 2.34 31 2.36
30 0.373 0.437 0.933- 32 2.30 17 2.32 16 2.34 21 2.36
31 0.663 0.329 0.727- 13 2.33 29 2.36 32 2.39 10 2.49 28 2.52
32 0.627 0.438 0.820- 30 2.30 14 2.33 31 2.39 27 2.48
33 0.641 0.642 0.715-
34 0.562 0.666 0.491-
35 0.421 0.612 0.556- 25 1.63
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)
0.910413040 0.523084420 0.105090080
0.868969620 0.240276760 0.432350220
0.143369480 0.457574170 0.189326350
0.112233640 0.289629900 0.339446750
0.834452810 0.331333910 0.029236300
0.954299970 0.422162460 0.513934540
0.092746440 0.336984980 0.144945660
0.189429770 0.410778610 0.379552760
0.821018110 0.548965510 0.534062770
0.781860400 0.245661520 0.879333850
0.056272720 0.508649410 0.649842520
0.031831430 0.209581620 0.762622340
0.906222000 0.314482600 0.601492320
0.869924570 0.441414790 0.948936860
0.156566640 0.327661960 0.732955170
0.112757760 0.437014870 0.819600550
0.406866240 0.496988010 0.115574740
0.379273970 0.261553320 0.430592860
0.677219660 0.469041770 0.199920190
0.635122070 0.303842140 0.348520880
0.338914340 0.328505510 0.022102500
0.435710260 0.430079150 0.503014640
0.588410610 0.345296210 0.151086820
0.698554400 0.447036330 0.407356690
0.336920500 0.536583360 0.574617690
0.280373960 0.241613890 0.875310750
0.607774650 0.539976070 0.685987360
0.538676800 0.211746510 0.764081830
0.403695600 0.327158300 0.609521360
0.372630850 0.437070310 0.932687160
0.662851390 0.328673130 0.727248120
0.627379000 0.438064500 0.820020930
0.640647370 0.641551540 0.714938180
0.561522050 0.666279510 0.490626470
0.420548120 0.612355060 0.555953960
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)
0.91041304 0.52308442 0.10509008
0.86896962 0.24027676 0.43235022
0.14336948 0.45757417 0.18932635
0.11223364 0.28962990 0.33944675
0.83445281 0.33133391 0.02923630
0.95429997 0.42216246 0.51393454
0.09274644 0.33698498 0.14494566
0.18942977 0.41077861 0.37955276
0.82101811 0.54896551 0.53406277
0.78186040 0.24566152 0.87933385
0.05627272 0.50864941 0.64984252
0.03183143 0.20958162 0.76262234
0.90622200 0.31448260 0.60149232
0.86992457 0.44141479 0.94893686
0.15656664 0.32766196 0.73295517
0.11275776 0.43701487 0.81960055
0.40686624 0.49698801 0.11557474
0.37927397 0.26155332 0.43059286
0.67721966 0.46904177 0.19992019
0.63512207 0.30384214 0.34852088
0.33891434 0.32850551 0.02210250
0.43571026 0.43007915 0.50301464
0.58841061 0.34529621 0.15108682
0.69855440 0.44703633 0.40735669
0.33692050 0.53658336 0.57461769
0.28037396 0.24161389 0.87531075
0.60777465 0.53997607 0.68598736
0.53867680 0.21174651 0.76408183
0.40369560 0.32715830 0.60952136
0.37263085 0.43707031 0.93268716
0.66285139 0.32867313 0.72724812
0.62737900 0.43806450 0.82002093
0.64064737 0.64155154 0.71493818
0.56152205 0.66627951 0.49062647
0.42054812 0.61235506 0.55595396
position of ions in cartesian coordinates (Angst):
6.97658617 10.28546126 1.13888852
6.65900110 4.72458596 4.68549175
1.09865466 8.99732666 2.05177888
0.86005761 5.69502169 3.67867269
6.39449533 6.51505181 0.31684138
7.31289610 8.30102267 5.56964223
0.71072524 6.62616936 1.57081380
1.45161927 8.07718089 4.11331194
6.29154388 10.79436372 5.78777709
5.99147443 4.83046703 9.52956956
0.43122348 10.00162421 7.04251235
0.24392743 4.12102435 8.26473658
6.94446981 6.18370281 6.51852866
6.66631897 8.67958316 10.28387548
1.19978582 6.44284989 7.94322575
0.86407399 8.59306709 8.88222426
3.11785668 9.77232494 1.25251351
2.90641436 5.14294909 4.66644678
5.18960198 9.22281523 2.16658708
4.86700393 5.97447838 3.77701139
2.59713448 6.45943669 0.23953054
3.33889129 8.45668933 5.45130044
4.50904935 6.78959391 1.63736715
5.35309222 8.79012006 4.41463036
2.58185548 10.55089227 6.22728131
2.14853369 4.75087808 9.48597018
4.65743792 10.61760346 7.43422338
4.12793419 4.16359280 8.28055345
3.09355975 6.43294637 6.60554145
2.85550747 8.59415721 10.10777325
5.07949649 6.46273262 7.88137696
4.80766801 8.61370607 8.88678002
4.90934486 12.61489209 7.74797094
4.30299962 13.10112063 5.31704662
3.22270230 12.04079878 6.02501761
--------------------------------------------------------------------------------------------------------
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 254495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. 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 1354
Maximum index for augmentation-charges 1457 (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) : 0.5899013E+03 (-0.3887270E+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 = 8734.38260467
-Hartree energ DENC = -12027.51974629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.22724222
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01283233
eigenvalues EBANDS = -193.20524402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.90127268 eV
energy without entropy = 589.88844035 energy(sigma->0) = 589.89699523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.6806730E+03 (-0.6485960E+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 = 8734.38260467
-Hartree energ DENC = -12027.51974629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.22724222
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00004271
eigenvalues EBANDS = -873.86544666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77171959 eV
energy without entropy = -90.77176230 energy(sigma->0) = -90.77173382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7223982E+02 (-0.7015312E+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 = 8734.38260467
-Hartree energ DENC = -12027.51974629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.22724222
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00817644
eigenvalues EBANDS = -946.11340101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.01154021 eV
energy without entropy = -163.01971664 energy(sigma->0) = -163.01426569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.2908223E+01 (-0.2886884E+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 = 8734.38260467
-Hartree energ DENC = -12027.51974629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.22724222
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00373095
eigenvalues EBANDS = -949.01717818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.91976286 eV
energy without entropy = -165.92349381 energy(sigma->0) = -165.92100651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.1568415E+00 (-0.1567572E+00)
number of electron 136.0000024 magnetization 30.5649616
augmentation part -6.9252991 magnetization 25.4840882
Broyden mixing:
rms(total) = 0.25114E+01 rms(broyden)= 0.25112E+01
rms(prec ) = 0.26249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12027.51974629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.22724222
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00355756
eigenvalues EBANDS = -949.17384624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.07660432 eV
energy without entropy = -166.08016188 energy(sigma->0) = -166.07779017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) : 0.2242694E+02 (-0.5391165E+01)
number of electron 136.0000008 magnetization 26.7168022
augmentation part -7.1616121 magnetization 21.8711103
Broyden mixing:
rms(total) = 0.16532E+01 rms(broyden)= 0.16526E+01
rms(prec ) = 0.17433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12114.87772960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.27112403
PAW double counting = 6205.11022926 -5645.63347244
entropy T*S EENTRO = 0.01104435
eigenvalues EBANDS = -854.45900328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.64966338 eV
energy without entropy = -143.66070773 energy(sigma->0) = -143.65334483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.4122667E+01 (-0.1449953E+01)
number of electron 136.0000020 magnetization 22.1828152
augmentation part -7.0153427 magnetization 16.7159593
Broyden mixing:
rms(total) = 0.11463E+01 rms(broyden)= 0.11459E+01
rms(prec ) = 0.12084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
1.3306 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12157.71995270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.71744894
PAW double counting = 8884.80937893 -8326.15569615
entropy T*S EENTRO = 0.00197143
eigenvalues EBANDS = -811.21564124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.52699631 eV
energy without entropy = -139.52896774 energy(sigma->0) = -139.52765345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4394105E+00 (-0.1157334E+01)
number of electron 136.0000019 magnetization 18.0875449
augmentation part -6.9526780 magnetization 12.7423782
Broyden mixing:
rms(total) = 0.72404E+00 rms(broyden)= 0.72399E+00
rms(prec ) = 0.74861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.1484 0.7930 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12203.58928974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.06473314
PAW double counting = 11647.68392090 -11089.67488065
entropy T*S EENTRO = -0.01693953
eigenvalues EBANDS = -766.77487701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.96640683 eV
energy without entropy = -139.94946729 energy(sigma->0) = -139.96076032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.1118251E+03 (-0.9654252E+02)
number of electron 135.9999935 magnetization 18.0918055
augmentation part -7.0930891 magnetization 14.0625586
Broyden mixing:
rms(total) = 0.52488E+01 rms(broyden)= 0.50725E+01
rms(prec ) = 0.52919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
2.1601 0.8013 0.6086 0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12233.73678333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.99397773
PAW double counting = 13478.98399575 -12921.35207937
entropy T*S EENTRO = -0.01402899
eigenvalues EBANDS = -848.14898155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.79146286 eV
energy without entropy = -251.77743387 energy(sigma->0) = -251.78678653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.1161532E+03 (-0.3756530E+03)
number of electron 136.0000009 magnetization 16.3015336
augmentation part -7.0578430 magnetization 12.3967703
Broyden mixing:
rms(total) = 0.13332E+01 rms(broyden)= 0.78317E+00
rms(prec ) = 0.84242E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
2.3919 0.8886 0.4543 0.4543 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12234.13585406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.99295758
PAW double counting = 13471.02380016 -12913.44126164
entropy T*S EENTRO = 0.01365858
eigenvalues EBANDS = -737.57599976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.63822195 eV
energy without entropy = -135.65188052 energy(sigma->0) = -135.64277480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) :-0.8208469E+01 (-0.4957574E+00)
number of electron 136.0000016 magnetization 13.4406119
augmentation part -6.9853128 magnetization 8.6952862
Broyden mixing:
rms(total) = 0.53896E+00 rms(broyden)= 0.49361E+00
rms(prec ) = 0.50471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.6176 1.2145 0.5793 0.5793 0.4001 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12244.47475289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.94855093
PAW double counting = 13905.55174578 -13347.95041806
entropy T*S EENTRO = -0.00968904
eigenvalues EBANDS = -729.48541833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.84669112 eV
energy without entropy = -143.83700208 energy(sigma->0) = -143.84346144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8009180E+01 (-0.2832640E+00)
number of electron 136.0000018 magnetization 8.8895835
augmentation part -6.9379194 magnetization 4.7579625
Broyden mixing:
rms(total) = 0.39138E+00 rms(broyden)= 0.38893E+00
rms(prec ) = 0.40331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
2.9625 1.8973 0.9402 0.5829 0.4734 0.4734 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12247.39117855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.34134940
PAW double counting = 13783.99676315 -13226.15616941
entropy T*S EENTRO = 0.00034499
eigenvalues EBANDS = -729.43467405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.85587090 eV
energy without entropy = -151.85621590 energy(sigma->0) = -151.85598590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7435466E+01 (-0.4676675E+00)
number of electron 136.0000016 magnetization 5.6866020
augmentation part -6.9371152 magnetization 2.2606723
Broyden mixing:
rms(total) = 0.22894E+00 rms(broyden)= 0.22873E+00
rms(prec ) = 0.23775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
4.1747 2.3204 1.1584 0.7771 0.5973 0.4727 0.4727 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12250.82985095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.84311630
PAW double counting = 13487.12971734 -12929.07170888
entropy T*S EENTRO = 0.02673858
eigenvalues EBANDS = -729.17350934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.29133718 eV
energy without entropy = -159.31807576 energy(sigma->0) = -159.30025004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.5170779E+01 (-0.5617835E+00)
number of electron 136.0000014 magnetization 4.5935571
augmentation part -6.9622059 magnetization 1.9151676
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16781E+00
rms(prec ) = 0.18218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
4.9561 2.4773 1.2625 0.9150 0.6307 0.6307 0.4739 0.4739 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12247.81798509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.35600822
PAW double counting = 13244.05102302 -12685.76420213
entropy T*S EENTRO = -0.01042998
eigenvalues EBANDS = -734.03490659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.46211663 eV
energy without entropy = -164.45168665 energy(sigma->0) = -164.45863997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1816311E+01 (-0.1166260E+00)
number of electron 136.0000014 magnetization 3.5563338
augmentation part -6.9574932 magnetization 1.2938132
Broyden mixing:
rms(total) = 0.13267E+00 rms(broyden)= 0.13255E+00
rms(prec ) = 0.14448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
5.6245 2.6114 1.4647 0.9100 0.9100 0.6735 0.6735 0.4680 0.4680 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12240.23962341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.78640835
PAW double counting = 13034.55916569 -12476.25771915
entropy T*S EENTRO = -0.01937576
eigenvalues EBANDS = -742.00485894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.27842755 eV
energy without entropy = -166.25905180 energy(sigma->0) = -166.27196897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1116288E+01 (-0.1157439E+00)
number of electron 136.0000014 magnetization 2.5806151
augmentation part -6.9573701 magnetization 0.8088338
Broyden mixing:
rms(total) = 0.11996E+00 rms(broyden)= 0.11972E+00
rms(prec ) = 0.12943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
6.2944 2.5335 1.9865 1.0629 1.0629 0.4747 0.4747 0.7305 0.7305 0.5823
0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12231.34585451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78897829
PAW double counting = 12872.33534594 -12313.99691937
entropy T*S EENTRO = -0.01718522
eigenvalues EBANDS = -751.05151600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.39471510 eV
energy without entropy = -167.37752988 energy(sigma->0) = -167.38898669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.6802979E+00 (-0.1305477E+00)
number of electron 136.0000015 magnetization 2.2760796
augmentation part -6.9654804 magnetization 0.9793482
Broyden mixing:
rms(total) = 0.12017E+00 rms(broyden)= 0.11977E+00
rms(prec ) = 0.12524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
6.6378 2.2934 2.2934 1.1267 1.1267 1.0817 0.6500 0.5581 0.5581 0.4692
0.4692 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12223.08727031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.38075176
PAW double counting = 12838.49826295 -12280.19015451
entropy T*S EENTRO = -0.01239418
eigenvalues EBANDS = -759.37309751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.07501296 eV
energy without entropy = -168.06261877 energy(sigma->0) = -168.07088156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.2051906E+00 (-0.2211527E-01)
number of electron 136.0000015 magnetization 1.6012874
augmentation part -6.9545450 magnetization 0.4465605
Broyden mixing:
rms(total) = 0.85223E-01 rms(broyden)= 0.85146E-01
rms(prec ) = 0.89575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
7.4104 2.6968 2.6968 1.2276 1.2276 0.7971 0.7971 0.5916 0.5916 0.4707
0.4707 0.4595 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12220.08660963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.57615750
PAW double counting = 12823.54508422 -12265.44251852
entropy T*S EENTRO = -0.01242990
eigenvalues EBANDS = -762.17796461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.28020357 eV
energy without entropy = -168.26777368 energy(sigma->0) = -168.27606027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.4750012E-01 (-0.7800394E-02)
number of electron 136.0000014 magnetization 1.1004991
augmentation part -6.9599323 magnetization 0.2778324
Broyden mixing:
rms(total) = 0.53327E-01 rms(broyden)= 0.53158E-01
rms(prec ) = 0.57450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
8.5120 2.8241 2.8241 1.3225 1.3225 0.8721 0.8721 0.6274 0.6274 0.4701
0.4701 0.5486 0.5486 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12215.22818413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.85735958
PAW double counting = 12814.85011887 -12256.56620498
entropy T*S EENTRO = -0.00832882
eigenvalues EBANDS = -766.89313716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.23270345 eV
energy without entropy = -168.22437463 energy(sigma->0) = -168.22992718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.9156776E-01 (-0.3762115E-02)
number of electron 136.0000015 magnetization 0.8906225
augmentation part -6.9607936 magnetization 0.2710302
Broyden mixing:
rms(total) = 0.35606E-01 rms(broyden)= 0.35500E-01
rms(prec ) = 0.37929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
8.9757 2.8425 2.8425 1.4504 1.4504 0.9604 0.9604 0.8279 0.4682 0.4682
0.5418 0.5418 0.6271 0.5263 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12212.30900344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.02762254
PAW double counting = 12819.23949769 -12260.94819213
entropy T*S EENTRO = -0.00783066
eigenvalues EBANDS = -769.74151249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.32427121 eV
energy without entropy = -168.31644055 energy(sigma->0) = -168.32166099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.1514501E+00 (-0.1926250E-02)
number of electron 136.0000015 magnetization 0.5984663
augmentation part -6.9594109 magnetization 0.0595867
Broyden mixing:
rms(total) = 0.30678E-01 rms(broyden)= 0.30635E-01
rms(prec ) = 0.32713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
9.4199 3.0168 3.0168 1.5105 1.2779 1.0067 1.0067 1.0970 0.8182 0.4700
0.4700 0.5640 0.5640 0.5814 0.5814 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12211.54065130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.10935369
PAW double counting = 12830.63023538 -12272.38124402
entropy T*S EENTRO = -0.00763857
eigenvalues EBANDS = -770.53746145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.47572128 eV
energy without entropy = -168.46808271 energy(sigma->0) = -168.47317509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1192663E+00 (-0.1762932E-02)
number of electron 136.0000015 magnetization 0.4746942
augmentation part -6.9600434 magnetization 0.0882177
Broyden mixing:
rms(total) = 0.28021E-01 rms(broyden)= 0.27982E-01
rms(prec ) = 0.30539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
9.5377 3.0230 3.0230 2.1364 1.3011 1.3011 0.9744 0.9744 0.8036 0.4700
0.4700 0.5585 0.5585 0.5886 0.5728 0.5728 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12208.71916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.27107855
PAW double counting = 12826.09202536 -12267.87228437
entropy T*S EENTRO = -0.00801571
eigenvalues EBANDS = -773.28685874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.59498760 eV
energy without entropy = -168.58697189 energy(sigma->0) = -168.59231569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.6233481E-01 (-0.5389701E-03)
number of electron 136.0000015 magnetization 0.3514767
augmentation part -6.9586709 magnetization 0.0080756
Broyden mixing:
rms(total) = 0.27557E-01 rms(broyden)= 0.27553E-01
rms(prec ) = 0.30260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
9.7410 3.2112 3.2112 2.2887 1.4169 1.4169 1.1075 0.8917 0.8917 0.7528
0.6342 0.6342 0.4694 0.4694 0.5423 0.5423 0.5363 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12207.81018051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.34602192
PAW double counting = 12828.21959564 -12269.98897111
entropy T*S EENTRO = -0.00827333
eigenvalues EBANDS = -774.19386352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.65732241 eV
energy without entropy = -168.64904907 energy(sigma->0) = -168.65456463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.4710016E-01 (-0.9086172E-03)
number of electron 136.0000015 magnetization 0.2777822
augmentation part -6.9584849 magnetization -0.0114831
Broyden mixing:
rms(total) = 0.23491E-01 rms(broyden)= 0.23486E-01
rms(prec ) = 0.25434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
9.9806 3.3834 3.3834 2.2192 2.0031 1.2924 1.2924 0.9321 0.9321 0.7465
0.6782 0.6782 0.5386 0.5386 0.4698 0.4698 0.6181 0.5108 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12206.52850251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.42731768
PAW double counting = 12836.40397241 -12278.17628802
entropy T*S EENTRO = -0.00858617
eigenvalues EBANDS = -775.43809297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.70442257 eV
energy without entropy = -168.69583640 energy(sigma->0) = -168.70156052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.4628994E-01 (-0.6067645E-03)
number of electron 136.0000015 magnetization 0.2432619
augmentation part -6.9601215 magnetization -0.0086586
Broyden mixing:
rms(total) = 0.26459E-01 rms(broyden)= 0.26455E-01
rms(prec ) = 0.28682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
10.1106 4.0089 2.8282 2.8282 2.0591 1.2792 1.2792 0.9442 0.9442 0.0027
0.8933 0.8933 0.4697 0.4697 0.5333 0.5333 0.6074 0.6074 0.5945 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12205.62154899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.47154334
PAW double counting = 12842.83335764 -12284.59540042
entropy T*S EENTRO = -0.00857719
eigenvalues EBANDS = -776.35739257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75071251 eV
energy without entropy = -168.74213532 energy(sigma->0) = -168.74785345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.9428510E-02 (-0.1756482E-03)
number of electron 136.0000015 magnetization 0.2254795
augmentation part -6.9603840 magnetization -0.0098269
Broyden mixing:
rms(total) = 0.25495E-01 rms(broyden)= 0.25495E-01
rms(prec ) = 0.27188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
10.2517 4.8923 2.9718 2.9718 2.0765 1.3827 1.3827 0.9278 0.9278 0.9445
0.9445 0.0027 0.7101 0.4698 0.4698 0.6278 0.6278 0.5349 0.5349 0.5781
0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.93923786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.49500730
PAW double counting = 12838.84246715 -12280.60188065
entropy T*S EENTRO = -0.00867526
eigenvalues EBANDS = -777.02819946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.76014102 eV
energy without entropy = -168.75146576 energy(sigma->0) = -168.75724927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.1331820E-01 (-0.5159252E-03)
number of electron 136.0000015 magnetization 0.2125455
augmentation part -6.9597093 magnetization -0.0177786
Broyden mixing:
rms(total) = 0.21606E-01 rms(broyden)= 0.21600E-01
rms(prec ) = 0.22645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
10.3644 5.4199 3.0268 3.0268 2.1071 1.5821 1.2088 1.2088 0.0027 0.9353
0.8454 0.8454 0.7694 0.7263 0.7263 0.4699 0.4699 0.5380 0.5380 0.6060
0.5630 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.60273282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50018526
PAW double counting = 12838.31676286 -12280.07723952
entropy T*S EENTRO = -0.00872670
eigenvalues EBANDS = -777.34509375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.74682282 eV
energy without entropy = -168.73809612 energy(sigma->0) = -168.74391392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) : 0.3469010E-01 (-0.9813867E-03)
number of electron 136.0000015 magnetization 0.2120385
augmentation part -6.9586388 magnetization -0.0196652
Broyden mixing:
rms(total) = 0.19901E-01 rms(broyden)= 0.19888E-01
rms(prec ) = 0.21219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
10.3708 5.4367 3.0338 3.0338 2.1048 1.5396 1.2244 1.2244 0.0027 0.9598
0.8468 0.8468 0.7716 0.7096 0.7096 0.5384 0.5384 0.4699 0.4699 0.5844
0.5490 0.5490 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.40425439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50202870
PAW double counting = 12838.66083734 -12280.40900868
entropy T*S EENTRO = -0.00848157
eigenvalues EBANDS = -777.51958908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.71213272 eV
energy without entropy = -168.70365115 energy(sigma->0) = -168.70930553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1166371E+00 (-0.7575466E-02)
number of electron 136.0000015 magnetization 0.2086243
augmentation part -6.9623496 magnetization -0.0116806
Broyden mixing:
rms(total) = 0.44326E-01 rms(broyden)= 0.44279E-01
rms(prec ) = 0.47191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
10.3839 5.5919 3.0964 3.0964 1.9518 1.7600 1.2775 1.2775 1.0208 0.9304
0.9304 0.0027 0.8440 0.6560 0.6192 0.6192 0.5272 0.5272 0.4696 0.4696
0.5684 0.4658 0.2080 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.40498363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50087696
PAW double counting = 12839.15188198 -12280.90764013
entropy T*S EENTRO = -0.00851612
eigenvalues EBANDS = -777.62902735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.82876984 eV
energy without entropy = -168.82025372 energy(sigma->0) = -168.82593114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.6885798E-01 (-0.3991560E-02)
number of electron 136.0000015 magnetization 0.2034464
augmentation part -6.9602004 magnetization -0.0188349
Broyden mixing:
rms(total) = 0.23891E-01 rms(broyden)= 0.23873E-01
rms(prec ) = 0.25074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
10.4280 5.7187 3.0623 3.0623 2.3130 1.8558 1.2467 1.2467 1.1852 0.9326
0.9326 0.0027 0.8356 0.6447 0.6447 0.6285 0.6285 0.5199 0.5199 0.4701
0.4701 0.5091 0.5091 0.1315 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.29180666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50257253
PAW double counting = 12836.98764658 -12278.74745017
entropy T*S EENTRO = -0.00863540
eigenvalues EBANDS = -777.66748604
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75991186 eV
energy without entropy = -168.75127646 energy(sigma->0) = -168.75703340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1507605E-02 (-0.6982846E-04)
number of electron 136.0000015 magnetization 0.1986770
augmentation part -6.9601885 magnetization -0.0217409
Broyden mixing:
rms(total) = 0.23943E-01 rms(broyden)= 0.23942E-01
rms(prec ) = 0.25203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
10.5472 6.2260 3.1475 2.9427 2.9427 2.0628 1.3576 1.2230 1.2230 0.9141
0.9141 0.0027 0.8285 0.8285 0.6690 0.6690 0.5982 0.5982 0.5303 0.5303
0.4698 0.4698 0.4959 0.2980 0.2980 0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.21526150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50172173
PAW double counting = 12837.74909298 -12279.50840056
entropy T*S EENTRO = -0.00854336
eigenvalues EBANDS = -777.74697766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.76141947 eV
energy without entropy = -168.75287611 energy(sigma->0) = -168.75857168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.1114065E+00 (-0.2532557E-02)
number of electron 136.0000015 magnetization 0.1987593
augmentation part -6.9581361 magnetization -0.0612828
Broyden mixing:
rms(total) = 0.45878E-01 rms(broyden)= 0.45858E-01
rms(prec ) = 0.53526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
10.5460 6.2197 3.1645 2.9349 2.9349 2.0604 1.3738 1.2196 1.2196 0.9144
0.9144 0.8262 0.8262 0.0027 0.6689 0.6689 0.5966 0.5966 0.5299 0.5299
0.4698 0.4698 0.4957 0.0043 0.1366 0.3172 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8734.38260467
-Hartree energ DENC = -12204.12347586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50191019
PAW double counting = 12837.74142704 -12279.49121643
entropy T*S EENTRO = -0.00756350
eigenvalues EBANDS = -777.96047939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.87282598 eV
energy without entropy = -168.86526248 energy(sigma->0) = -168.87030481
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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!!! <---- |
| |
-----------------------------------------------------------------------------