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 2026.02.20 01:46:14
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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 = 0.006 0.004 4*0 0.003 0.002 2*0 0.001 15*0 1.298
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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 = 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 = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.863 0.583 0.090-
2 0.332 0.529 0.612- 8 0.33
3 0.234 0.545 0.316- 10 1.20
4 0.946 0.864 0.334- 20 1.08
5 0.080 0.451 0.329-
6 0.078 0.997 0.668-
7 0.174 0.634 0.584- 8 2.40
8 0.325 0.560 0.611- 2 0.33 14 1.39 7 2.40
9 0.368 0.419 0.139-
10 0.216 0.633 0.240- 3 1.20
11 0.423 0.312 0.393-
12 0.363 0.782 0.731-
13 0.308 0.522 0.402- 17 0.51
14 0.403 0.570 0.685- 8 1.39
15 0.323 0.629 0.172-
16 0.278 0.605 0.088-
17 0.325 0.484 0.422- 13 0.51
18 0.824 0.930 0.198-
19 0.897 0.044 0.402-
20 0.901 0.883 0.416- 4 1.08
21 0.045 0.292 0.080-
22 0.145 0.280 0.516-
23 0.184 0.344 0.319-
24 0.229 0.953 0.718-
25 0.299 0.801 0.496-
26 0.970 0.787 0.792-
27 0.116 0.414 0.565-
-----------------------------------------------------------------------------
| |
| 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 = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.862766780 0.583292110 0.089805180
0.332205440 0.528911950 0.611820620
0.234366360 0.544971940 0.316038940
0.946156550 0.863723120 0.333704340
0.079628580 0.450696570 0.329230380
0.078238210 0.996744820 0.668138290
0.173878870 0.634407810 0.583599000
0.324636840 0.559782860 0.610550580
0.367851060 0.419325170 0.138621430
0.215928340 0.632892530 0.239761700
0.423140230 0.312121400 0.393276550
0.363267590 0.781759000 0.730791920
0.307861790 0.522228080 0.401513060
0.402916170 0.570175260 0.684665060
0.322952120 0.629047280 0.172053190
0.277663170 0.605176550 0.087744980
0.324846400 0.483861940 0.422360950
0.824079560 0.929540010 0.198024410
0.897170580 0.043701040 0.402182710
0.901493000 0.882605430 0.416095890
0.044857640 0.292469990 0.079839520
0.144512290 0.279956490 0.516417210
0.184115800 0.344454310 0.318533710
0.229427890 0.952616510 0.717961550
0.299135560 0.800604010 0.496060000
0.969969700 0.787307660 0.792201720
0.116228130 0.413992120 0.564704150
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 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
0.066666667 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 6 2 18 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 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
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= -0.514E-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 = 12.01 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 56.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.547151 1.033965 4.073231 0.299374
Thomas-Fermi vector in A = 1.577275
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 16
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.86276678 0.58329211 0.08980518
0.33220544 0.52891195 0.61182062
0.23436636 0.54497194 0.31603894
0.94615655 0.86372312 0.33370434
0.07962858 0.45069657 0.32923038
0.07823821 0.99674482 0.66813829
0.17387887 0.63440781 0.58359900
0.32463684 0.55978286 0.61055058
0.36785106 0.41932517 0.13862143
0.21592834 0.63289253 0.23976170
0.42314023 0.31212140 0.39327655
0.36326759 0.78175900 0.73079192
0.30786179 0.52222808 0.40151306
0.40291617 0.57017526 0.68466506
0.32295212 0.62904728 0.17205319
0.27766317 0.60517655 0.08774498
0.32484640 0.48386194 0.42236095
0.82407956 0.92954001 0.19802441
0.89717058 0.04370104 0.40218271
0.90149300 0.88260543 0.41609589
0.04485764 0.29246999 0.07983952
0.14451229 0.27995649 0.51641721
0.18411580 0.34445431 0.31853371
0.22942789 0.95261651 0.71796155
0.29913556 0.80060401 0.49606000
0.96996970 0.78730766 0.79220172
0.11622813 0.41399212 0.56470415
position of ions in cartesian coordinates (Angst):
12.94150170 5.83292110 0.89805180
4.98308160 5.28911950 6.11820620
3.51549540 5.44971940 3.16038940
14.19234825 8.63723120 3.33704340
1.19442870 4.50696570 3.29230380
1.17357315 9.96744820 6.68138290
2.60818305 6.34407810 5.83599000
4.86955260 5.59782860 6.10550580
5.51776590 4.19325170 1.38621430
3.23892510 6.32892530 2.39761700
6.34710345 3.12121400 3.93276550
5.44901385 7.81759000 7.30791920
4.61792685 5.22228080 4.01513060
6.04374255 5.70175260 6.84665060
4.84428180 6.29047280 1.72053190
4.16494755 6.05176550 0.87744980
4.87269600 4.83861940 4.22360950
12.36119340 9.29540010 1.98024410
13.45755870 0.43701040 4.02182710
13.52239500 8.82605430 4.16095890
0.67286460 2.92469990 0.79839520
2.16768435 2.79956490 5.16417210
2.76173700 3.44454310 3.18533710
3.44141835 9.52616510 7.17961550
4.48703340 8.00604010 4.96060000
14.54954550 7.87307660 7.92201720
1.74342195 4.13992120 5.64704150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 140756. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2285. kBytes
fftplans : 14520. kBytes
grid : 55168. kBytes
one-center: 165. kBytes
wavefun : 38618. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 56.0000000 magnetization 1.3140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1424
Maximum index for augmentation-charges 1098 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7686160E+03 (-0.1366969E+04)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2001.33610276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.90251142
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.01753410
eigenvalues EBANDS = -257.09240447
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.61600803 eV
energy without entropy = 768.63354213 energy(sigma->0) = 768.62185273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3758005E+03 (-0.3652171E+03)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2001.33610276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.90251142
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = 0.01616943
eigenvalues EBANDS = -632.92657937
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.81553667 eV
energy without entropy = 392.79936723 energy(sigma->0) = 392.81014685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1099715E+03 (-0.1071587E+03)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2001.33610276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.90251142
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = 0.00416027
eigenvalues EBANDS = -742.88605930
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.84404756 eV
energy without entropy = 282.83988730 energy(sigma->0) = 282.84266081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.7428417E+01 (-0.7274304E+01)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2001.33610276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.90251142
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.01119479
eigenvalues EBANDS = -750.29912107
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.41563075 eV
energy without entropy = 275.42682553 energy(sigma->0) = 275.41936234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3283857E+00 (-0.3246737E+00)
number of electron 56.0000007 magnetization 1.4778375
augmentation part 0.7632631 magnetization -0.4221541
Broyden mixing:
rms(total) = 0.28640E+03 rms(broyden)= 0.28640E+03
rms(prec ) = 0.28641E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2001.33610276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.90251142
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.01006297
eigenvalues EBANDS = -750.62863860
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.08724503 eV
energy without entropy = 275.09730800 energy(sigma->0) = 275.09059936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.3956681E+02 (-0.1600477E+02)
number of electron 56.0000015 magnetization 1.6499261
augmentation part 0.5237133 magnetization -0.2937135
Broyden mixing:
rms(total) = 0.83155E+02 rms(broyden)= 0.83154E+02
rms(prec ) = 0.83237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
1.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2122.08740105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.25630486
PAW double counting = 7662330.47103423 -7662304.38731248
entropy T*S EENTRO = 0.07191998
eigenvalues EBANDS = -592.01013963
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.65405939 eV
energy without entropy = 314.58213942 energy(sigma->0) = 314.63008607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.9114691E+02 (-0.1357750E+03)
number of electron 55.9999988 magnetization 1.7215969
augmentation part 1.0175974 magnetization -0.2081569
Broyden mixing:
rms(total) = 0.10360E+02 rms(broyden)= 0.10358E+02
rms(prec ) = 0.11322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
0.8225 1.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2111.66520785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.44382050
PAW double counting = 13320105.92144854-13320080.94807882
entropy T*S EENTRO = -0.01408263
eigenvalues EBANDS = -703.57040160
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.50715162 eV
energy without entropy = 223.52123424 energy(sigma->0) = 223.51184583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1071154E+03 (-0.1474712E+02)
number of electron 55.9999998 magnetization 1.7697855
augmentation part 0.6359571 magnetization -0.1955433
Broyden mixing:
rms(total) = 0.19421E+02 rms(broyden)= 0.19421E+02
rms(prec ) = 0.19527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
1.3268 1.3268 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2153.67052845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.65669514
PAW double counting = 13685251.34445469-13685227.21221326
entropy T*S EENTRO = 0.04967545
eigenvalues EBANDS = -545.88517663
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.62256042 eV
energy without entropy = 330.57288496 energy(sigma->0) = 330.60600193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1103260E+02 (-0.2628686E+02)
number of electron 56.0000014 magnetization 1.8100118
augmentation part 0.1216970 magnetization -0.1552066
Broyden mixing:
rms(total) = 0.77672E+01 rms(broyden)= 0.77657E+01
rms(prec ) = 0.85084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
1.3615 1.3615 0.4733 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2155.45803824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.29169361
PAW double counting = 12353758.20887522-12353733.85747996
entropy T*S EENTRO = -0.06944146
eigenvalues EBANDS = -554.86529974
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.58996291 eV
energy without entropy = 319.65940437 energy(sigma->0) = 319.61311006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1659691E+02 (-0.1990606E+02)
number of electron 56.0000005 magnetization 1.7954419
augmentation part 0.5200172 magnetization -0.1756538
Broyden mixing:
rms(total) = 0.26282E+02 rms(broyden)= 0.26282E+02
rms(prec ) = 0.26341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
1.3651 1.3651 0.4736 0.4736 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2121.96722598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.57989746
PAW double counting = 12506006.51808515-12505981.96874735
entropy T*S EENTRO = -0.00187861
eigenvalues EBANDS = -571.31291498
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.18686916 eV
energy without entropy = 336.18874777 energy(sigma->0) = 336.18749536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.5734898E+01 (-0.2087127E+01)
number of electron 55.9999998 magnetization 1.8051964
augmentation part 0.6977425 magnetization -0.1694492
Broyden mixing:
rms(total) = 0.29202E+02 rms(broyden)= 0.29202E+02
rms(prec ) = 0.29283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
1.3696 1.3696 0.4834 0.4834 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2118.91717590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.54650922
PAW double counting = 12245762.64676867-12245738.05471148
entropy T*S EENTRO = -0.03462010
eigenvalues EBANDS = -580.07445286
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.45197102 eV
energy without entropy = 330.48659113 energy(sigma->0) = 330.46351106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2337846E+01 (-0.6515523E+00)
number of electron 55.9999996 magnetization 1.8163895
augmentation part 0.7788608 magnetization -0.1483961
Broyden mixing:
rms(total) = 0.28741E+02 rms(broyden)= 0.28741E+02
rms(prec ) = 0.28845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
1.3386 1.3386 0.7430 0.7430 0.4630 0.4630 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2112.13498860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.14350105
PAW double counting = 12392745.99814257-12392721.25620276
entropy T*S EENTRO = 0.00680363
eigenvalues EBANDS = -588.98278393
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.11412542 eV
energy without entropy = 328.10732180 energy(sigma->0) = 328.11185755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.2446131E+01 (-0.1451060E+01)
number of electron 55.9999994 magnetization 1.8598686
augmentation part 0.9679785 magnetization -0.1267690
Broyden mixing:
rms(total) = 0.23749E+02 rms(broyden)= 0.23749E+02
rms(prec ) = 0.23915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
1.4665 1.4665 1.0450 1.0450 0.4705 0.4705 0.2246 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2110.26962417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.10091029
PAW double counting = 12534974.12763081-12534949.14399334
entropy T*S EENTRO = 0.03551665
eigenvalues EBANDS = -588.62983689
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.56025684 eV
energy without entropy = 330.52474018 energy(sigma->0) = 330.54841795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1062420E+02 (-0.1098957E+02)
number of electron 55.9999994 magnetization 1.8942188
augmentation part 0.8899222 magnetization -0.1324156
Broyden mixing:
rms(total) = 0.17284E+02 rms(broyden)= 0.17283E+02
rms(prec ) = 0.17426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
1.5641 1.5641 1.0988 1.0988 0.4750 0.4750 0.2380 0.2516 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2114.02332128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.87540072
PAW double counting = 13210489.89607054-13210464.66094303
entropy T*S EENTRO = -0.04666736
eigenvalues EBANDS = -579.19573972
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.18445336 eV
energy without entropy = 341.23112072 energy(sigma->0) = 341.20000915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.1188771E+02 (-0.8155173E+01)
number of electron 55.9999998 magnetization 1.9318832
augmentation part 0.9529664 magnetization -0.1183473
Broyden mixing:
rms(total) = 0.11118E+02 rms(broyden)= 0.11118E+02
rms(prec ) = 0.11435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.0444 1.2246 1.1179 1.1179 0.4087 0.4087 0.4460 0.4460 0.2488 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2122.87512116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.69219184
PAW double counting = 13863057.04405984-13863031.42774586
entropy T*S EENTRO = 0.00328912
eigenvalues EBANDS = -571.70416682
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.07216043 eV
energy without entropy = 353.06887131 energy(sigma->0) = 353.07106406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.2880085E+01 (-0.1434058E+01)
number of electron 55.9999996 magnetization 1.9434799
augmentation part 0.9495987 magnetization -0.1032725
Broyden mixing:
rms(total) = 0.68526E+01 rms(broyden)= 0.68525E+01
rms(prec ) = 0.73813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
2.3710 1.1300 1.1300 1.1388 0.4775 0.4775 0.4483 0.4483 0.2050 0.2022
0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2127.24560394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.81621100
PAW double counting = 14724201.58896093-14724176.51823312
entropy T*S EENTRO = -0.01265223
eigenvalues EBANDS = -568.01609098
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.95224514 eV
energy without entropy = 355.96489737 energy(sigma->0) = 355.95646255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2242244E+01 (-0.6340726E+00)
number of electron 56.0000000 magnetization 1.9542526
augmentation part 0.8888141 magnetization -0.1166866
Broyden mixing:
rms(total) = 0.62831E+01 rms(broyden)= 0.62830E+01
rms(prec ) = 0.67908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.8607 1.1303 1.1303 1.0308 0.6971 0.6971 0.4414 0.4414 0.2862 0.2862
0.2454 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2132.67514881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.06900179
PAW double counting = 14876001.95100731-14875976.94594323
entropy T*S EENTRO = 0.03896913
eigenvalues EBANDS = -559.58305079
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.19448888 eV
energy without entropy = 358.15551975 energy(sigma->0) = 358.18149917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3162606E+01 (-0.6391393E+00)
number of electron 56.0000001 magnetization 1.9534479
augmentation part 0.8442994 magnetization -0.1114177
Broyden mixing:
rms(total) = 0.48349E+01 rms(broyden)= 0.48348E+01
rms(prec ) = 0.54464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.6579 1.1423 1.1423 1.1236 0.7691 0.7691 0.4188 0.4188 0.3623 0.3623
0.2195 0.2137 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2134.65563913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.75650672
PAW double counting = 14861089.64220707-14861065.20464447
entropy T*S EENTRO = 0.07149174
eigenvalues EBANDS = -555.91769272
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.03188268 eV
energy without entropy = 354.96039095 energy(sigma->0) = 355.00805210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.3826528E+01 (-0.1304030E+01)
number of electron 56.0000001 magnetization 1.9576111
augmentation part 0.7394192 magnetization -0.1288159
Broyden mixing:
rms(total) = 0.40820E+01 rms(broyden)= 0.40817E+01
rms(prec ) = 0.42963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
2.0391 2.0391 1.0681 1.0681 0.7981 0.7981 0.4485 0.4485 0.3804 0.3804
0.2319 0.2016 0.2016 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2134.79115744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.16826157
PAW double counting = 14778212.42494373-14778187.73920647
entropy T*S EENTRO = -0.05724964
eigenvalues EBANDS = -551.48683440
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.85841084 eV
energy without entropy = 358.91566048 energy(sigma->0) = 358.87749405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.7303249E+01 (-0.1424196E+01)
number of electron 56.0000000 magnetization 1.9575967
augmentation part 0.7830329 magnetization -0.1116765
Broyden mixing:
rms(total) = 0.49536E+01 rms(broyden)= 0.49525E+01
rms(prec ) = 0.52413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.0469 2.0469 1.0718 1.0718 0.8008 0.8008 0.4468 0.4468 0.3906 0.3906
0.2279 0.2279 0.1724 0.1568 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2134.71386120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.61226938
PAW double counting = 14740254.44956603-14740230.26320859
entropy T*S EENTRO = 0.01794320
eigenvalues EBANDS = -558.88720049
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.55516182 eV
energy without entropy = 351.53721861 energy(sigma->0) = 351.54918075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3028064E+02 (-0.7674197E+03)
number of electron 56.0000000 magnetization 1.9571882
augmentation part 0.8272599 magnetization -0.1252230
Broyden mixing:
rms(total) = 0.35733E+02 rms(broyden)= 0.35733E+02
rms(prec ) = 0.35751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6516
2.0428 2.0428 1.0835 1.0835 0.8169 0.8169 0.4283 0.4283 0.4389 0.4389
0.2393 0.2393 0.1619 0.0905 0.0367 0.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2134.99507037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.99757797
PAW double counting = 14732262.20832608-14732206.94045988
entropy T*S EENTRO = -0.10639772
eigenvalues EBANDS = -559.66783059
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.83579898 eV
energy without entropy = 381.94219670 energy(sigma->0) = 381.87126488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.2303881E+02 (-0.6325040E+01)
number of electron 56.0000000 magnetization 1.9588250
augmentation part 0.6872074 magnetization -0.1011751
Broyden mixing:
rms(total) = 0.48071E+01 rms(broyden)= 0.48068E+01
rms(prec ) = 0.49106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.1343 2.1343 1.1069 1.1069 0.8080 0.8080 0.4506 0.4506 0.4210 0.4210
0.2333 0.2333 0.2132 0.1643 0.1043 0.0470 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2136.26508632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.86666911
PAW double counting = 14718842.43716900-14718817.66845410
entropy T*S EENTRO = -0.04406907
eigenvalues EBANDS = -549.86889280
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.79698930 eV
energy without entropy = 358.84105836 energy(sigma->0) = 358.81167899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7209666E+00 (-0.7011297E+00)
number of electron 56.0000002 magnetization 1.9610516
augmentation part 0.6959494 magnetization -0.0864662
Broyden mixing:
rms(total) = 0.40472E+01 rms(broyden)= 0.40472E+01
rms(prec ) = 0.41224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
2.1327 2.1327 1.1045 1.1045 0.8056 0.8056 0.4264 0.4264 0.4524 0.4524
0.2535 0.2535 0.2308 0.1628 0.1170 0.0974 0.0433 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2139.56187071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.56105602
PAW double counting = 14634808.48166884-14634783.74374043
entropy T*S EENTRO = -0.07288160
eigenvalues EBANDS = -545.92786287
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.07602274 eV
energy without entropy = 358.14890433 energy(sigma->0) = 358.10031660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3602014E+00 (-0.5883833E-01)
number of electron 56.0000002 magnetization 1.9608677
augmentation part 0.7049628 magnetization -0.0827121
Broyden mixing:
rms(total) = 0.42550E+01 rms(broyden)= 0.42550E+01
rms(prec ) = 0.43258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
2.1363 2.1363 1.1012 1.1012 0.8042 0.8042 0.4525 0.4525 0.4245 0.4245
0.2252 0.2460 0.2460 0.2192 0.1654 0.1402 0.0885 0.0428 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.41587514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.68928250
PAW double counting = 14672621.68554395-14672596.95115580
entropy T*S EENTRO = -0.05556073
eigenvalues EBANDS = -545.57606697
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.71582129 eV
energy without entropy = 357.77138202 energy(sigma->0) = 357.73434153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1222768E+00 (-0.4835656E-02)
number of electron 56.0000003 magnetization 1.9609218
augmentation part 0.7059678 magnetization -0.0845486
Broyden mixing:
rms(total) = 0.42878E+01 rms(broyden)= 0.42878E+01
rms(prec ) = 0.43594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5949
2.1224 2.1224 1.1008 1.1008 0.8061 0.8061 0.4547 0.4547 0.4303 0.4303
0.3428 0.3428 0.2835 0.2835 0.2385 0.2385 0.1622 0.0937 0.0426 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.40236580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.79478369
PAW double counting = 14668858.02138472-14668833.28282846
entropy T*S EENTRO = -0.06135347
eigenvalues EBANDS = -545.57117612
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.83809804 eV
energy without entropy = 357.89945150 energy(sigma->0) = 357.85854919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.8912190E-01 (-0.2922623E-02)
number of electron 56.0000003 magnetization 1.9611084
augmentation part 0.7079360 magnetization -0.0831783
Broyden mixing:
rms(total) = 0.42868E+01 rms(broyden)= 0.42868E+01
rms(prec ) = 0.43580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
2.1356 2.1356 1.0903 1.0903 0.8020 0.8020 0.3966 0.3966 0.4541 0.4541
0.4237 0.4237 0.3033 0.3033 0.2373 0.2373 0.1604 0.1604 0.0941 0.0425
0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.34697493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.83249707
PAW double counting = 14667489.06512170-14667464.32886695
entropy T*S EENTRO = -0.06674319
eigenvalues EBANDS = -545.56746725
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.92721994 eV
energy without entropy = 357.99396313 energy(sigma->0) = 357.94946767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2747710E+00 (-0.3193038E-01)
number of electron 56.0000003 magnetization 1.9627105
augmentation part 0.7248693 magnetization -0.0722962
Broyden mixing:
rms(total) = 0.40074E+01 rms(broyden)= 0.40074E+01
rms(prec ) = 0.40868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5791
2.1355 2.1355 1.0920 1.0920 0.8094 0.8094 0.4294 0.4294 0.4303 0.4303
0.4548 0.4548 0.3402 0.3269 0.3269 0.2399 0.2399 0.2225 0.1623 0.0940
0.0425 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.40248844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.00634913
PAW double counting = 14660641.06884245-14660616.32888172
entropy T*S EENTRO = -0.02910545
eigenvalues EBANDS = -545.45237852
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.20199092 eV
energy without entropy = 358.23109638 energy(sigma->0) = 358.21169274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5219583E+00 (-0.6170420E-01)
number of electron 56.0000002 magnetization 1.9619929
augmentation part 0.7338029 magnetization -0.0836737
Broyden mixing:
rms(total) = 0.39685E+01 rms(broyden)= 0.39685E+01
rms(prec ) = 0.40605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
2.1367 2.1367 1.0893 1.0893 0.8025 0.8025 0.3400 0.3400 0.4549 0.4549
0.4240 0.4240 0.3441 0.3441 0.3274 0.3274 0.2421 0.2421 0.2321 0.1623
0.0939 0.0425 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.63692428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.78692541
PAW double counting = 14692857.40411997-14692832.66247413
entropy T*S EENTRO = -0.01291862
eigenvalues EBANDS = -545.53834918
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.68003265 eV
energy without entropy = 357.69295127 energy(sigma->0) = 357.68433886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.7195735E+00 (-0.4742126E+01)
number of electron 56.0000003 magnetization 1.9620028
augmentation part 0.7501110 magnetization -0.0708103
Broyden mixing:
rms(total) = 0.45459E+01 rms(broyden)= 0.45458E+01
rms(prec ) = 0.46187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
2.1316 2.1316 1.0907 1.0907 0.7992 0.7992 0.3984 0.3984 0.3885 0.3885
0.4545 0.4545 0.4175 0.4175 0.3200 0.3200 0.2408 0.2408 0.2386 0.1623
0.0425 0.0425 0.0939 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.42116700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.85812712
PAW double counting = 14681807.53989546-14681782.65383931
entropy T*S EENTRO = 0.01146994
eigenvalues EBANDS = -545.27453354
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.39960615 eV
energy without entropy = 358.38813621 energy(sigma->0) = 358.39578284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.4825617E+00 (-0.3023750E+00)
number of electron 56.0000002 magnetization 1.9622845
augmentation part 0.7361011 magnetization -0.0794308
Broyden mixing:
rms(total) = 0.39797E+01 rms(broyden)= 0.39797E+01
rms(prec ) = 0.40680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
2.1298 2.1298 1.0916 1.0916 0.7986 0.7986 0.4546 0.4546 0.4163 0.4163
0.2832 0.2832 0.3109 0.3109 0.3197 0.3197 0.2428 0.2428 0.2404 0.1623
0.2143 0.2143 0.0939 0.0425 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2140.41765346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.85211588
PAW double counting = 14684694.86843114-14684670.12533161
entropy T*S EENTRO = -0.00728893
eigenvalues EBANDS = -545.59288201
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.91704448 eV
energy without entropy = 357.92433341 energy(sigma->0) = 357.91947412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5324190E+00 (-0.2244033E+03)
number of electron 56.0000002 magnetization 1.9623614
augmentation part 0.7716679 magnetization -0.0879510
Broyden mixing:
rms(total) = 0.79890E+01 rms(broyden)= 0.79890E+01
rms(prec ) = 0.80265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5046
2.1345 2.1345 1.0928 1.0928 0.7974 0.7974 0.4544 0.4544 0.4147 0.4147
0.2921 0.2921 0.3217 0.3217 0.2558 0.2558 0.2437 0.2437 0.2419 0.2378
0.2378 0.1623 0.0939 0.0425 0.0425 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2141.06846406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.44977559
PAW double counting = 14695822.64437333-14695795.24553660
entropy T*S EENTRO = 0.01243204
eigenvalues EBANDS = -547.74760829
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.38462549 eV
energy without entropy = 357.37219346 energy(sigma->0) = 357.38048148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3063803E+00 (-0.1811078E+01)
number of electron 56.0000003 magnetization 1.9632702
augmentation part 0.7263720 magnetization -0.0718504
Broyden mixing:
rms(total) = 0.39056E+01 rms(broyden)= 0.39056E+01
rms(prec ) = 0.39858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
2.1350 2.1350 1.0900 1.0900 0.7948 0.7948 0.5904 0.5904 0.3850 0.4576
0.4576 0.4555 0.4555 0.4145 0.4145 0.3406 0.3406 0.2598 0.2598 0.2493
0.2493 0.1623 0.0939 0.0808 0.0425 0.0425 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2141.24665100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.36162663
PAW double counting = 14691165.20363730-14691140.46914685
entropy T*S EENTRO = -0.00032060
eigenvalues EBANDS = -545.11055376
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.07824520 eV
energy without entropy = 357.07856580 energy(sigma->0) = 357.07835207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2018455E+04 (-0.1962591E+04)
number of electron 56.0000017 magnetization 1.9590244
augmentation part 0.0426420 magnetization -0.7505767
Broyden mixing:
rms(total) = 0.14763E+04 rms(broyden)= 0.14763E+04
rms(prec ) = 0.14763E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.1289 2.1289 1.0943 1.0943 0.7964 0.7964 0.5903 0.5903 0.3938 0.4306
0.4306 0.4554 0.4554 0.4162 0.4162 0.3421 0.3421 0.2561 0.2561 0.2430
0.2430 0.1623 0.0939 0.0811 0.0425 0.0425 0.0010 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 1130.83592919
-Hartree energ DENC = -2141.56043243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.30195319
PAW double counting = 14708672.68425208-14708647.98484129
entropy T*S EENTRO = 0.02014341
eigenvalues EBANDS = -2563.17759131
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1661.37686287 eV
energy without entropy = -1661.39700628 energy(sigma->0) = -1661.38357734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------