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 2024.08.19 23:25:04
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.375 0.473 0.484- 2 1.59 3 1.70 7 1.89 5 1.94
2 0.437 0.517 0.535- 1 1.59
3 0.352 0.367 0.510- 6 1.41 1 1.70
4 0.587 0.465 0.507- 8 1.08 20 1.10 9 1.11 10 1.11
5 0.296 0.542 0.512- 11 1.09 12 1.10 13 1.10 1 1.94
6 0.376 0.321 0.585- 16 1.10 14 1.13 15 1.13 3 1.41
7 0.386 0.467 0.359- 18 1.09 19 1.10 17 1.10 1 1.89
8 0.571 0.398 0.522- 4 1.08
9 0.599 0.467 0.434- 4 1.11
10 0.632 0.478 0.551- 4 1.11
11 0.253 0.510 0.480- 5 1.09
12 0.290 0.544 0.585- 5 1.10
13 0.305 0.610 0.486- 5 1.10
14 0.382 0.249 0.566- 6 1.13
15 0.426 0.347 0.609- 6 1.13
16 0.340 0.325 0.641- 6 1.10
17 0.391 0.536 0.334- 7 1.10
18 0.431 0.429 0.345- 7 1.09
19 0.342 0.434 0.330- 7 1.10
20 0.565 0.531 0.522- 4 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.375433060 0.472896470 0.483702770
0.436577870 0.517251620 0.534964870
0.351605860 0.367441530 0.509943270
0.587471500 0.465343940 0.506720640
0.296073180 0.542253540 0.511759520
0.376018620 0.321074800 0.585286730
0.385566800 0.467210770 0.358890820
0.570556590 0.398492530 0.521590950
0.598775760 0.467357940 0.434123210
0.631509350 0.477649770 0.550567820
0.253218810 0.510132480 0.479632050
0.289813960 0.543897220 0.584588610
0.304777720 0.609910890 0.485587710
0.381673570 0.249024640 0.565651510
0.426023650 0.347094300 0.608917670
0.340139180 0.324954770 0.641032340
0.390642930 0.535637570 0.333744660
0.431082130 0.429275830 0.345215800
0.341966960 0.433825160 0.329509200
0.565437870 0.530929530 0.521674550
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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 = 1 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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
non-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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.37543306 0.47289647 0.48370277
0.43657787 0.51725162 0.53496487
0.35160586 0.36744153 0.50994327
0.58747150 0.46534394 0.50672064
0.29607318 0.54225354 0.51175952
0.37601862 0.32107480 0.58528673
0.38556680 0.46721077 0.35889082
0.57055659 0.39849253 0.52159095
0.59877576 0.46735794 0.43412321
0.63150935 0.47764977 0.55056782
0.25321881 0.51013248 0.47963205
0.28981396 0.54389722 0.58458861
0.30477772 0.60991089 0.48558771
0.38167357 0.24902464 0.56565151
0.42602365 0.34709430 0.60891767
0.34013918 0.32495477 0.64103234
0.39064293 0.53563757 0.33374466
0.43108213 0.42927583 0.34521580
0.34196696 0.43382516 0.32950920
0.56543787 0.53092953 0.52167455
position of ions in cartesian coordinates (Angst):
7.50866120 7.09344705 7.25554155
8.73155740 7.75877430 8.02447305
7.03211720 5.51162295 7.64914905
11.74943000 6.98015910 7.60080960
5.92146360 8.13380310 7.67639280
7.52037240 4.81612200 8.77930095
7.71133600 7.00816155 5.38336230
11.41113180 5.97738795 7.82386425
11.97551520 7.01036910 6.51184815
12.63018700 7.16474655 8.25851730
5.06437620 7.65198720 7.19448075
5.79627920 8.15845830 8.76882915
6.09555440 9.14866335 7.28381565
7.63347140 3.73536960 8.48477265
8.52047300 5.20641450 9.13376505
6.80278360 4.87432155 9.61548510
7.81285860 8.03456355 5.00616990
8.62164260 6.43913745 5.17823700
6.83933920 6.50737740 4.94263800
11.30875740 7.96394295 7.82511825
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1492
Maximum index for augmentation-charges 2254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3690676E+03 (-0.9262698E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3598.06126696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33329283
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01512713
eigenvalues EBANDS = -255.98912094
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.06762723 eV
energy without entropy = 369.08275436 energy(sigma->0) = 369.07266960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2972453E+03 (-0.2836790E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3598.06126696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33329283
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04808893
eigenvalues EBANDS = -553.20146962
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.82231676 eV
energy without entropy = 71.87040568 energy(sigma->0) = 71.83834640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1641842E+03 (-0.1631486E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3598.06126696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33329283
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03862487
eigenvalues EBANDS = -717.39511616
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.36186573 eV
energy without entropy = -92.32324086 energy(sigma->0) = -92.34899077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2219667E+02 (-0.2212480E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3598.06126696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33329283
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05529326
eigenvalues EBANDS = -739.57511748
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.55853543 eV
energy without entropy = -114.50324218 energy(sigma->0) = -114.54010435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5753672E+00 (-0.5748965E+00)
number of electron 45.0000031 magnetization
augmentation part 2.0549170 magnetization
Broyden mixing:
rms(total) = 0.19157E+01 rms(broyden)= 0.19148E+01
rms(prec ) = 0.21042E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3598.06126696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33329283
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05535256
eigenvalues EBANDS = -740.15042541
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.13390267 eV
energy without entropy = -115.07855011 energy(sigma->0) = -115.11545182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9902553E+01 (-0.4082631E+01)
number of electron 45.0000030 magnetization
augmentation part 1.7077975 magnetization
Broyden mixing:
rms(total) = 0.11520E+01 rms(broyden)= 0.11508E+01
rms(prec ) = 0.12341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3694.78208698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.01973420
PAW double counting = 2074.00610525 -2063.42706647
entropy T*S EENTRO = -0.03881298
eigenvalues EBANDS = -638.20616623
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.23134986 eV
energy without entropy = -105.19253688 energy(sigma->0) = -105.21841220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1430662E+01 (-0.1831541E+01)
number of electron 45.0000028 magnetization
augmentation part 1.7654977 magnetization
Broyden mixing:
rms(total) = 0.75081E+00 rms(broyden)= 0.74929E+00
rms(prec ) = 0.82421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
1.4502 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3726.94369380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.92695710
PAW double counting = 2729.93852348 -2719.41377726
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -606.44922137
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.80068744 eV
energy without entropy = -103.74426848 energy(sigma->0) = -103.78188112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9483760E+00 (-0.6390196E+00)
number of electron 45.0000031 magnetization
augmentation part 1.6906545 magnetization
Broyden mixing:
rms(total) = 0.39144E+00 rms(broyden)= 0.39020E+00
rms(prec ) = 0.41920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
1.9503 1.3620 0.4820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3753.03718617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.59789187
PAW double counting = 3255.76328670 -3245.32522762
entropy T*S EENTRO = -0.04697203
eigenvalues EBANDS = -581.00104753
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.85231141 eV
energy without entropy = -102.80533938 energy(sigma->0) = -102.83665407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3366094E+00 (-0.9291665E-01)
number of electron 45.0000030 magnetization
augmentation part 1.6971075 magnetization
Broyden mixing:
rms(total) = 0.87009E-01 rms(broyden)= 0.86909E-01
rms(prec ) = 0.10930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.2042 1.3140 0.8863 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3773.45455620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.80898464
PAW double counting = 3667.08170481 -3656.59245683
entropy T*S EENTRO = -0.03253888
eigenvalues EBANDS = -561.52378296
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.51570204 eV
energy without entropy = -102.48316316 energy(sigma->0) = -102.50485575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4149864E-01 (-0.9221810E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6947141 magnetization
Broyden mixing:
rms(total) = 0.53479E-01 rms(broyden)= 0.53440E-01
rms(prec ) = 0.73403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
2.1102 0.4877 1.4694 1.0478 1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3781.54874601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14603036
PAW double counting = 3747.85647769 -3737.35918922
entropy T*S EENTRO = -0.03129685
eigenvalues EBANDS = -553.73442274
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47420340 eV
energy without entropy = -102.44290654 energy(sigma->0) = -102.46377111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1888793E-01 (-0.7200039E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6946482 magnetization
Broyden mixing:
rms(total) = 0.55657E-01 rms(broyden)= 0.55542E-01
rms(prec ) = 0.69235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.2305 2.2305 0.4909 1.2016 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3787.55441402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26047275
PAW double counting = 3728.60220057 -3718.08016257
entropy T*S EENTRO = -0.03145514
eigenvalues EBANDS = -547.84890042
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.45531547 eV
energy without entropy = -102.42386033 energy(sigma->0) = -102.44483042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1340309E-01 (-0.3880543E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6955702 magnetization
Broyden mixing:
rms(total) = 0.23163E-01 rms(broyden)= 0.22985E-01
rms(prec ) = 0.35140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.3295 2.3295 1.2061 1.2061 0.4912 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3793.42885121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38876274
PAW double counting = 3715.47337362 -3704.94243478
entropy T*S EENTRO = -0.03181191
eigenvalues EBANDS = -542.09789421
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.44191238 eV
energy without entropy = -102.41010048 energy(sigma->0) = -102.43130841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4300635E-03 (-0.2783177E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6890620 magnetization
Broyden mixing:
rms(total) = 0.35790E-01 rms(broyden)= 0.35725E-01
rms(prec ) = 0.44367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.3331 2.3331 1.2460 1.2460 0.8411 0.8411 0.4902 0.3638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3796.74913834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45037192
PAW double counting = 3716.28047095 -3705.74318721
entropy T*S EENTRO = -0.03774251
eigenvalues EBANDS = -538.84006063
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.44234244 eV
energy without entropy = -102.40459994 energy(sigma->0) = -102.42976161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3096058E-03 (-0.1125502E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6929544 magnetization
Broyden mixing:
rms(total) = 0.93616E-02 rms(broyden)= 0.92503E-02
rms(prec ) = 0.19557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
3.3308 2.3547 1.5150 1.3848 0.9291 0.8278 0.8278 0.4998 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3797.22307573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.44793638
PAW double counting = 3714.15559565 -3703.61646295
entropy T*S EENTRO = -0.03312120
eigenvalues EBANDS = -538.37046757
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.44265205 eV
energy without entropy = -102.40953085 energy(sigma->0) = -102.43161165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2423211E-02 (-0.5130578E-03)
number of electron 45.0000030 magnetization
augmentation part 1.6930967 magnetization
Broyden mixing:
rms(total) = 0.69388E-02 rms(broyden)= 0.69324E-02
rms(prec ) = 0.11514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
3.9604 2.4493 2.0722 1.1610 1.1610 0.8852 0.8852 0.8253 0.4916 0.4916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3802.13573116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51974961
PAW double counting = 3707.94885702 -3697.40267253
entropy T*S EENTRO = -0.03349409
eigenvalues EBANDS = -533.53872748
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.44507526 eV
energy without entropy = -102.41158117 energy(sigma->0) = -102.43391056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.7197248E-02 (-0.6084931E-03)
number of electron 45.0000035 magnetization
augmentation part 1.6923622 magnetization
Broyden mixing:
rms(total) = 0.43822E-02 rms(broyden)= 0.43786E-02
rms(prec ) = 0.72368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
4.8518 2.5983 2.0399 1.5989 1.1347 1.1347 0.8664 0.8664 0.7926 0.4934
0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.06318636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.53670071
PAW double counting = 3706.15862018 -3695.61609114
entropy T*S EENTRO = -0.03309211
eigenvalues EBANDS = -531.63216716
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.45227251 eV
energy without entropy = -102.41918040 energy(sigma->0) = -102.44124181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7532379E-02 (-0.8131091E-03)
number of electron 45.0000029 magnetization
augmentation part 1.6917701 magnetization
Broyden mixing:
rms(total) = 0.47154E-02 rms(broyden)= 0.47116E-02
rms(prec ) = 0.58423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
5.0374 2.6861 1.8896 1.8896 1.1023 1.1023 0.8632 0.8632 0.7840 0.4971
0.4971 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.91627982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.53043296
PAW double counting = 3705.78638097 -3695.24320613
entropy T*S EENTRO = -0.03345074
eigenvalues EBANDS = -530.78062550
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.45980489 eV
energy without entropy = -102.42635415 energy(sigma->0) = -102.44865464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1904340E-02 ( 0.1567022E-03)
number of electron 45.0000030 magnetization
augmentation part 1.6919668 magnetization
Broyden mixing:
rms(total) = 0.25466E-02 rms(broyden)= 0.25419E-02
rms(prec ) = 0.38561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
5.5278 2.7787 2.0563 2.0563 1.1391 0.9944 0.9944 0.8699 0.8699 0.8458
0.4915 0.4915 0.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.06343954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.52659005
PAW double counting = 3704.12064679 -3693.57763422
entropy T*S EENTRO = -0.03344394
eigenvalues EBANDS = -530.63137174
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46170923 eV
energy without entropy = -102.42826529 energy(sigma->0) = -102.45056125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3628512E-02 ( 0.9781526E-03)
number of electron 45.0000030 magnetization
augmentation part 1.6922696 magnetization
Broyden mixing:
rms(total) = 0.35250E-02 rms(broyden)= 0.35239E-02
rms(prec ) = 0.40569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
5.8639 2.9084 2.0653 2.0653 1.1688 1.0603 1.0603 0.8947 0.8947 0.7996
0.4950 0.4950 0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.33390665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.52306150
PAW double counting = 3704.60673441 -3694.06355720
entropy T*S EENTRO = -0.03337409
eigenvalues EBANDS = -530.36123908
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46533774 eV
energy without entropy = -102.43196365 energy(sigma->0) = -102.45421304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1447423E-02 ( 0.1260090E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6926217 magnetization
Broyden mixing:
rms(total) = 0.24167E-02 rms(broyden)= 0.24156E-02
rms(prec ) = 0.30336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
6.7250 3.3776 2.2724 1.8642 1.3483 1.1148 1.1148 0.8784 0.8784 0.8315
0.6009 0.6009 0.4931 0.4931 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.41502900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.52155995
PAW double counting = 3706.06894310 -3695.52574580
entropy T*S EENTRO = -0.03328997
eigenvalues EBANDS = -530.28016680
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46678516 eV
energy without entropy = -102.43349519 energy(sigma->0) = -102.45568851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1773784E-02 ( 0.1062984E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6924452 magnetization
Broyden mixing:
rms(total) = 0.26871E-02 rms(broyden)= 0.26845E-02
rms(prec ) = 0.29095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
6.8160 3.3729 2.1262 2.1262 1.4055 1.1246 1.1246 0.8591 0.8591 0.8382
0.5785 0.5785 0.4888 0.4888 0.4411 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.49380852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51973522
PAW double counting = 3706.41994375 -3695.87682142
entropy T*S EENTRO = -0.03347685
eigenvalues EBANDS = -530.20107449
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46855895 eV
energy without entropy = -102.43508210 energy(sigma->0) = -102.45740000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7287455E-03 ( 0.1318586E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6919297 magnetization
Broyden mixing:
rms(total) = 0.22120E-02 rms(broyden)= 0.22081E-02
rms(prec ) = 0.25179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
6.9956 3.6251 2.2078 2.0015 1.6199 1.0894 1.0894 0.8309 0.8309 0.7932
0.7004 0.7004 0.4943 0.4943 0.3980 0.3980 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.51782157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51941765
PAW double counting = 3705.88006792 -3695.33706200
entropy T*S EENTRO = -0.03352450
eigenvalues EBANDS = -530.17730857
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46928769 eV
energy without entropy = -102.43576319 energy(sigma->0) = -102.45811286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1534539E-02 ( 0.1118996E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6917630 magnetization
Broyden mixing:
rms(total) = 0.44542E-02 rms(broyden)= 0.44522E-02
rms(prec ) = 0.45400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
7.0358 3.6332 2.2639 1.9865 1.6300 1.0927 1.0927 0.8358 0.8358 0.7629
0.7629 0.6515 0.4943 0.4943 0.4059 0.4059 0.3689 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.52899505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51822535
PAW double counting = 3705.92504230 -3695.38184727
entropy T*S EENTRO = -0.03342378
eigenvalues EBANDS = -530.16676714
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47082223 eV
energy without entropy = -102.43739845 energy(sigma->0) = -102.45968097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1344822E-02 ( 0.1156797E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6931060 magnetization
Broyden mixing:
rms(total) = 0.29104E-02 rms(broyden)= 0.28976E-02
rms(prec ) = 0.31903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
7.0570 3.6422 2.2872 1.8997 1.7281 1.0912 1.0912 0.8404 0.8404 0.7996
0.6888 0.6888 0.4936 0.4936 0.4229 0.4229 0.3740 0.0960 0.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.53452587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51830269
PAW double counting = 3706.04371721 -3695.50041990
entropy T*S EENTRO = -0.03344355
eigenvalues EBANDS = -530.16274100
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47216705 eV
energy without entropy = -102.43872350 energy(sigma->0) = -102.46101920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1833850E-02 ( 0.1366586E-02)
number of electron 45.0000030 magnetization
augmentation part 1.6927803 magnetization
Broyden mixing:
rms(total) = 0.88715E-02 rms(broyden)= 0.88680E-02
rms(prec ) = 0.89151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
7.0510 3.6656 2.3193 1.7919 1.7919 1.0698 1.0698 0.8584 0.8584 0.7671
0.7266 0.7266 0.4940 0.4940 0.4567 0.4567 0.3700 0.0662 0.0662 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.54204091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51868149
PAW double counting = 3706.05301734 -3695.50983442
entropy T*S EENTRO = -0.03345269
eigenvalues EBANDS = -530.15731509
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47400090 eV
energy without entropy = -102.44054821 energy(sigma->0) = -102.46285001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.1617742E+03 (-0.1616027E+03)
number of electron 44.9996982 magnetization
augmentation part 1.4550515 magnetization
Broyden mixing:
rms(total) = 0.42940E+01 rms(broyden)= 0.42926E+01
rms(prec ) = 0.43717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
7.0583 3.6708 2.3273 1.7850 1.7850 1.0613 1.0613 0.8760 0.8760 0.7592
0.7202 0.7202 0.4942 0.4942 0.4564 0.4564 0.3543 0.0000 0.0658 0.0658
0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.54276531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51864816
PAW double counting = 3706.19620640 -3695.65299395
entropy T*S EENTRO = -0.02824971
eigenvalues EBANDS = -691.93598486
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.24819589 eV
energy without entropy = -264.21994618 energy(sigma->0) = -264.23877932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) : 0.1631004E+03 (-0.8496199E+02)
number of electron 44.9974385 magnetization
augmentation part 1.6619974 magnetization
Broyden mixing:
rms(total) = 0.21238E+00 rms(broyden)= 0.19541E+00
rms(prec ) = 0.21005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
7.0588 3.6732 2.3315 1.7816 1.7816 1.0607 1.0607 0.8796 0.8796 0.7554
0.7176 0.7176 0.4943 0.4943 0.4562 0.4562 0.3528 0.1490 0.0005 0.0003
0.0658 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.42172817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.63743561
PAW double counting = 3707.09090128 -3696.54804713
entropy T*S EENTRO = -0.03305430
eigenvalues EBANDS = -529.07023053
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14777987 eV
energy without entropy = -101.11472557 energy(sigma->0) = -101.13676177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.1134437E+04 (-0.1121805E+04)
number of electron 44.9964200 magnetization
augmentation part 0.6484946 magnetization
Broyden mixing:
rms(total) = 0.19209E+02 rms(broyden)= 0.19208E+02
rms(prec ) = 0.19277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
7.0685 3.6961 2.3471 1.7689 1.7689 1.0454 1.0454 0.8871 0.8871 0.7322
0.7322 0.7378 0.4942 0.4942 0.4506 0.4506 0.3300 0.1483 0.0658 0.0658
0.0012 0.0012 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.69761977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.51821252
PAW double counting = 3692.93573292 -3682.37957657
entropy T*S EENTRO = -0.02747874
eigenvalues EBANDS = -1663.13140044
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.58518671 eV
energy without entropy = -1235.55770797 energy(sigma->0) = -1235.57602713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1293737E+05 (-0.1416515E+05)
number of electron 45.2375678 magnetization
augmentation part 0.3183687 magnetization
Broyden mixing:
rms(total) = 0.31705E+02 rms(broyden)= 0.31705E+02
rms(prec ) = 0.31768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
7.0665 3.6968 2.3453 1.7713 1.7713 1.0475 1.0475 0.8862 0.8862 0.7358
0.7307 0.7307 0.4942 0.4942 0.4512 0.4512 0.3290 0.1491 0.0653 0.0653
0.0010 0.0010 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3805.53135122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.69784310
PAW double counting = 3696.43285418 -3685.87689027
entropy T*S EENTRO = -0.07817579
eigenvalues EBANDS = -14600.79635410
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14172.95513072 eV
energy without entropy = -14172.87695494 energy(sigma->0) = -14172.92907213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1181844E+05 (-0.2222150E+04)
number of electron 45.2735346 magnetization
augmentation part 0.2081843 magnetization
Broyden mixing:
rms(total) = 0.59339E+02 rms(broyden)= 0.59339E+02
rms(prec ) = 0.59375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
7.0697 3.6956 2.3469 1.7759 1.7759 1.0490 1.0490 0.8821 0.8821 0.7388
0.7310 0.7310 0.4942 0.4942 0.4506 0.4506 0.3356 0.1367 0.0675 0.0675
0.0012 0.0013 0.0013 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3806.63192893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.85152194
PAW double counting = 3713.45758452 -3702.89712253
entropy T*S EENTRO = -0.04719465
eigenvalues EBANDS = -2781.44201003
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2354.51220632 eV
energy without entropy = -2354.46501167 energy(sigma->0) = -2354.49647477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.1245155E+04 (-0.3455274E+04)
number of electron 46.5058263 magnetization
augmentation part 0.4589224 magnetization
Broyden mixing:
rms(total) = 0.77418E+02 rms(broyden)= 0.77418E+02
rms(prec ) = 0.77436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
7.0804 3.7026 2.3620 1.7636 1.7636 1.0487 1.0487 0.8866 0.8866 0.7459
0.7218 0.7218 0.4942 0.4942 0.4644 0.4644 0.3550 0.1376 0.0841 0.0841
0.0019 0.0019 0.0016 0.0013 0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3806.95599289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.83125776
PAW double counting = 3711.23245550 -3700.67180727
entropy T*S EENTRO = -0.05453308
eigenvalues EBANDS = -4026.24558058
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3599.66725719 eV
energy without entropy = -3599.61272411 energy(sigma->0) = -3599.64907949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7483601E+04 (-0.7873400E+04)
number of electron 46.2699112 magnetization
augmentation part -0.0342610 magnetization
Broyden mixing:
rms(total) = 0.89176E+02 rms(broyden)= 0.89176E+02
rms(prec ) = 0.89217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
7.0977 3.7171 2.3661 1.7679 1.7679 1.0427 1.0427 0.8905 0.8905 0.7324
0.7324 0.7262 0.4944 0.4944 0.4584 0.4584 0.3439 0.1460 0.0741 0.0741
0.0034 0.0026 0.0026 0.0019 0.0014 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.79955657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.28712217
PAW double counting = 3701.44942345 -3690.88451241
entropy T*S EENTRO = -0.05572886
eigenvalues EBANDS = -11512.46151299
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11083.26782185 eV
energy without entropy = -11083.21209299 energy(sigma->0) = -11083.24924556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.7596712E+04 (-0.1543129E+05)
number of electron 45.2562836 magnetization
augmentation part 0.2556126 magnetization
Broyden mixing:
rms(total) = 0.92775E+02 rms(broyden)= 0.92775E+02
rms(prec ) = 0.92812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
7.0977 3.7169 2.3651 1.7678 1.7678 1.0435 1.0435 0.8901 0.8901 0.7316
0.7316 0.7282 0.4944 0.4944 0.4585 0.4585 0.3460 0.1475 0.0735 0.0735
0.0037 0.0025 0.0025 0.0019 0.0014 0.0005 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.86456927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.20371437
PAW double counting = 3701.97426446 -3691.40697120
entropy T*S EENTRO = -0.05637166
eigenvalues EBANDS = -19109.02649809
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18679.97948802 eV
energy without entropy = -18679.92311636 energy(sigma->0) = -18679.96069746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1187617E+05 (-0.2477413E+05)
number of electron 45.2641361 magnetization
augmentation part 0.4572821 magnetization
Broyden mixing:
rms(total) = 0.11471E+03 rms(broyden)= 0.11471E+03
rms(prec ) = 0.11479E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
7.1168 3.7138 2.3888 1.7542 1.7542 1.0372 1.0372 0.8527 0.8527 0.7982
0.7982 0.6789 0.4941 0.4941 0.4626 0.4626 0.3212 0.1518 0.0730 0.0730
0.0061 0.0024 0.0024 0.0022 0.0015 0.0005 0.0005 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.79687817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.73619005
PAW double counting = 3702.56650341 -3691.99934669
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -30984.79242862
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30556.14543561 eV
energy without entropy = -30556.08901665 energy(sigma->0) = -30556.12662929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1818253E+07 (-0.1572339E+07)
number of electron 46.4591830 magnetization
augmentation part -11.2801608 magnetization
Broyden mixing:
rms(total) = 0.40474E+03 rms(broyden)= 0.40474E+03
rms(prec ) = 0.40477E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
7.1126 3.7403 2.3636 1.7722 1.7722 1.0362 1.0362 0.8534 0.8534 0.7975
0.7975 0.6854 0.4941 0.4941 0.4659 0.4659 0.2848 0.1853 0.0654 0.0654
0.0042 0.0024 0.0024 0.0018 0.0018 0.0008 0.0008 0.0005 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2364.18817666
-Hartree energ DENC = -3804.74300058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.75645041
PAW double counting = 3702.42220473 -3691.85504752
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1849237.71628256
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1848808.99515112 eV
energy without entropy = -1848808.93873216 energy(sigma->0) = -1848808.97634480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------