vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.01.31 18:27:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.106 2*0.02 0.008 0.053 0.06 0.011 0.003 0.004 3*0 0.001 3*0 0.001 0 0.001 2*0 -0.006 1.087
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.425 0.522 0.590- 3 1.94
2 0.227 0.550 0.435- 15 0.50 5 0.97 13 1.27
3 0.532 0.664 0.532- 9 1.67 1 1.94 6 1.97 7 2.05
4 0.334 0.367 0.668- 12 1.12 10 1.30
5 0.273 0.471 0.459- 15 0.96 2 0.97 13 1.20
6 0.622 0.719 0.693- 16 1.05 18 1.14 17 1.15 3 1.97
7 0.694 0.612 0.444- 19 1.13 20 1.19 21 1.21 3 2.05
8 0.422 0.399 0.763-
9 0.535 0.807 0.446- 3 1.67
10 0.255 0.271 0.682- 4 1.30
11 0.391 0.227 0.736-
12 0.340 0.301 0.578- 4 1.12
13 0.182 0.438 0.402- 5 1.20 2 1.27
14 0.276 0.409 0.340-
15 0.244 0.532 0.392- 2 0.50 5 0.96
16 0.551 0.750 0.754- 6 1.05
17 0.686 0.809 0.708- 6 1.15
18 0.656 0.640 0.767- 6 1.14
19 0.676 0.574 0.340- 7 1.13
20 0.743 0.513 0.481- 7 1.19
21 0.776 0.687 0.415- 7 1.21
22 0.153 0.595 0.629-
23 0.246 0.782 0.598-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.424629680 0.522123290 0.590056930
0.226793890 0.550004860 0.435143750
0.531987020 0.664002810 0.532009590
0.333567840 0.366720550 0.667842630
0.273488400 0.471126760 0.459313220
0.621992230 0.718849730 0.692686360
0.694247170 0.612183800 0.444461190
0.421608270 0.399411420 0.763195640
0.535233200 0.807069470 0.445923040
0.254643880 0.271334240 0.682011020
0.391245710 0.227389730 0.736408110
0.340369280 0.301007500 0.577676850
0.181907080 0.437576530 0.402342790
0.276067320 0.409229860 0.340162660
0.243599440 0.531786350 0.392204740
0.550597740 0.750352180 0.754182890
0.685755420 0.808924990 0.707856430
0.656147540 0.640101020 0.766559970
0.676039650 0.573795190 0.340337280
0.743386350 0.513210190 0.480948280
0.776311300 0.687498500 0.415094130
0.152817710 0.594635610 0.629327440
0.245571560 0.782276930 0.597862020
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.277E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 14
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.42462968 0.52212329 0.59005693
0.22679389 0.55000486 0.43514375
0.53198702 0.66400281 0.53200959
0.33356784 0.36672055 0.66784263
0.27348840 0.47112676 0.45931322
0.62199223 0.71884973 0.69268636
0.69424717 0.61218380 0.44446119
0.42160827 0.39941142 0.76319564
0.53523320 0.80706947 0.44592304
0.25464388 0.27133424 0.68201102
0.39124571 0.22738973 0.73640811
0.34036928 0.30100750 0.57767685
0.18190708 0.43757653 0.40234279
0.27606732 0.40922986 0.34016266
0.24359944 0.53178635 0.39220474
0.55059774 0.75035218 0.75418289
0.68575542 0.80892499 0.70785643
0.65614754 0.64010102 0.76655997
0.67603965 0.57379519 0.34033728
0.74338635 0.51321019 0.48094828
0.77631130 0.68749850 0.41509413
0.15281771 0.59463561 0.62932744
0.24557156 0.78227693 0.59786202
position of ions in cartesian coordinates (Angst):
4.67092648 5.22123290 5.90056930
2.49473279 5.50004860 4.35143750
5.85185722 6.64002810 5.32009590
3.66924624 3.66720550 6.67842630
3.00837240 4.71126760 4.59313220
6.84191453 7.18849730 6.92686360
7.63671887 6.12183800 4.44461190
4.63769097 3.99411420 7.63195640
5.88756520 8.07069470 4.45923040
2.80108268 2.71334240 6.82011020
4.30370281 2.27389730 7.36408110
3.74406208 3.01007500 5.77676850
2.00097788 4.37576530 4.02342790
3.03674052 4.09229860 3.40162660
2.67959384 5.31786350 3.92204740
6.05657514 7.50352180 7.54182890
7.54330962 8.08924990 7.07856430
7.21762294 6.40101020 7.66559970
7.43643615 5.73795190 3.40337280
8.17724985 5.13210190 4.80948280
8.53942430 6.87498500 4.15094130
1.68099481 5.94635610 6.29327440
2.70128716 7.82276930 5.97862020
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 161356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2257. kBytes
fftplans : 12866. kBytes
grid : 48960. kBytes
one-center: 141. kBytes
wavefun : 67132. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.3690000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2237
Maximum index for augmentation-charges 1329 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.3896740E+03 (-0.1383076E+04)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2233.98393451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.07768959
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00127423
eigenvalues EBANDS = -304.14792811
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.67397734 eV
energy without entropy = 389.67525157 energy(sigma->0) = 389.67440208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3298535E+03 (-0.3185161E+03)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2233.98393451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.07768959
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00990073
eigenvalues EBANDS = -633.99277296
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.82050599 eV
energy without entropy = 59.83040672 energy(sigma->0) = 59.82380623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.8792903E+02 (-0.8558719E+02)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2233.98393451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.07768959
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.01907330
eigenvalues EBANDS = -721.91263262
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.10852624 eV
energy without entropy = -28.08945294 energy(sigma->0) = -28.10216847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.5859753E+01 (-0.5677366E+01)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2233.98393451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.07768959
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.05297542
eigenvalues EBANDS = -727.73848312
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.96827886 eV
energy without entropy = -33.91530344 energy(sigma->0) = -33.95062039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1670134E+00 (-0.1662792E+00)
number of electron 50.0000064 magnetization 1.1574965
augmentation part 0.7161146 magnetization 0.4184872
Broyden mixing:
rms(total) = 0.27093E+02 rms(broyden)= 0.27092E+02
rms(prec ) = 0.27290E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2233.98393451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.07768959
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.04973117
eigenvalues EBANDS = -727.90874074
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.13529223 eV
energy without entropy = -34.08556106 energy(sigma->0) = -34.11871517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.6093830E+01 (-0.3823993E+02)
number of electron 50.0000014 magnetization 0.7723447
augmentation part 0.6241473 magnetization 0.6486611
Broyden mixing:
rms(total) = 0.31819E+01 rms(broyden)= 0.31777E+01
rms(prec ) = 0.45390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2366.60048319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.84436061
PAW double counting = 62612.29506250 -62584.52951322
entropy T*S EENTRO = -0.00615264
eigenvalues EBANDS = -592.98061548
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.04146265 eV
energy without entropy = -28.03531001 energy(sigma->0) = -28.03941177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) : 0.6891152E+01 (-0.1945140E+02)
number of electron 50.0000069 magnetization 0.5346204
augmentation part 0.5403023 magnetization 0.5204747
Broyden mixing:
rms(total) = 0.56679E+01 rms(broyden)= 0.56665E+01
rms(prec ) = 0.63715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
1.2406 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2355.15393423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.69004595
PAW double counting = 60603.91933454 -60576.11520368
entropy T*S EENTRO = 0.03773556
eigenvalues EBANDS = -600.46416707
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.15031016 eV
energy without entropy = -21.18804571 energy(sigma->0) = -21.16288867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1587
total energy-change (2. order) : 0.1666385E+02 (-0.2512374E+01)
number of electron 50.0000070 magnetization 0.5179068
augmentation part 0.7328417 magnetization 0.3905233
Broyden mixing:
rms(total) = 0.24664E+01 rms(broyden)= 0.24654E+01
rms(prec ) = 0.26997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.2473 0.4999 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2378.03501083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.86850209
PAW double counting = 73979.00839963 -73951.65289755
entropy T*S EENTRO = 0.01421429
eigenvalues EBANDS = -560.62554932
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.48646291 eV
energy without entropy = -4.50067721 energy(sigma->0) = -4.49120101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1923513E+00 (-0.8191722E+00)
number of electron 50.0000065 magnetization 0.5173517
augmentation part 0.6526424 magnetization 0.2941012
Broyden mixing:
rms(total) = 0.23318E+01 rms(broyden)= 0.23316E+01
rms(prec ) = 0.25068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.2610 0.5067 0.1556 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2380.36618105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.97745867
PAW double counting = 74484.11933780 -74456.80146831
entropy T*S EENTRO = -0.01125391
eigenvalues EBANDS = -558.53258623
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.67881426 eV
energy without entropy = -4.66756035 energy(sigma->0) = -4.67506296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.1091219E+00 (-0.1066720E+00)
number of electron 50.0000064 magnetization 0.5205649
augmentation part 0.6170563 magnetization 0.0291151
Broyden mixing:
rms(total) = 0.26380E+01 rms(broyden)= 0.26376E+01
rms(prec ) = 0.27483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4806
1.2592 0.5164 0.2224 0.2224 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2382.95075733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.01058464
PAW double counting = 75330.98532234 -75303.66662576
entropy T*S EENTRO = -0.03775983
eigenvalues EBANDS = -556.06457895
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.78793612 eV
energy without entropy = -4.75017629 energy(sigma->0) = -4.77534951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3445848E-01 (-0.1561568E-02)
number of electron 50.0000064 magnetization 0.4729755
augmentation part 0.6160469 magnetization -0.0074594
Broyden mixing:
rms(total) = 0.26311E+01 rms(broyden)= 0.26311E+01
rms(prec ) = 0.27409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
1.2599 0.5130 0.2912 0.2492 0.2492 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2383.00334505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.00845760
PAW double counting = 75413.61678291 -75386.29922555
entropy T*S EENTRO = -0.03481547
eigenvalues EBANDS = -556.04612782
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.82239460 eV
energy without entropy = -4.78757914 energy(sigma->0) = -4.81078945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.3607596E-01 (-0.2121757E-01)
number of electron 50.0000064 magnetization 1.0582580
augmentation part 0.6094418 magnetization 1.0754359
Broyden mixing:
rms(total) = 0.27519E+01 rms(broyden)= 0.27517E+01
rms(prec ) = 0.28538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
1.2359 0.5874 0.4446 0.4446 0.5481 0.3258 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2383.32824723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.11642888
PAW double counting = 75213.91284792 -75186.59673761
entropy T*S EENTRO = 0.02931671
eigenvalues EBANDS = -555.85580608
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.78631865 eV
energy without entropy = -4.81563535 energy(sigma->0) = -4.79609088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.3246756E+00 (-0.2178408E+01)
number of electron 50.0000064 magnetization 0.2610414
augmentation part 0.5743332 magnetization -0.9129031
Broyden mixing:
rms(total) = 0.32590E+01 rms(broyden)= 0.32579E+01
rms(prec ) = 0.33460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
1.2081 0.6843 0.6843 0.5126 0.5126 0.5925 0.3526 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2382.51986693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.17712506
PAW double counting = 73024.48085246 -72997.09959499
entropy T*S EENTRO = -0.05092094
eigenvalues EBANDS = -557.03446770
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.11099426 eV
energy without entropy = -5.06007333 energy(sigma->0) = -5.09402062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.2384140E+00 (-0.1218441E+01)
number of electron 50.0000064 magnetization -0.9974714
augmentation part 0.5602738 magnetization -1.0364821
Broyden mixing:
rms(total) = 0.33855E+01 rms(broyden)= 0.33848E+01
rms(prec ) = 0.34790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
1.2095 0.8592 0.8592 0.5854 0.5854 0.5899 0.3587 0.3587 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2384.32684434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.30030694
PAW double counting = 73800.54461413 -73773.18274211
entropy T*S EENTRO = 0.01161578
eigenvalues EBANDS = -555.63223740
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.34940823 eV
energy without entropy = -5.36102401 energy(sigma->0) = -5.35328015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.1624500E+02 (-0.5688113E+01)
number of electron 50.0000063 magnetization -4.1900033
augmentation part 0.5519562 magnetization -4.2184077
Broyden mixing:
rms(total) = 0.34804E+01 rms(broyden)= 0.34802E+01
rms(prec ) = 0.35899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
1.2312 1.2312 1.2114 0.7386 0.7386 0.5964 0.4623 0.4623 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2387.40416228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.10767366
PAW double counting = 75423.01896501 -75395.49599149
entropy T*S EENTRO = 0.00581318
eigenvalues EBANDS = -546.27258880
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.89558806 eV
energy without entropy = 10.88977488 energy(sigma->0) = 10.89365033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7910365E+02 (-0.5893518E+01)
number of electron 50.0000061 magnetization -4.1998327
augmentation part 0.5452650 magnetization -4.2792647
Broyden mixing:
rms(total) = 0.55165E+01 rms(broyden)= 0.55164E+01
rms(prec ) = 0.55958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.2308 1.2308 1.2129 0.7375 0.7375 0.5918 0.4579 0.4579 0.3659 0.3659
0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2397.93206667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.19854359
PAW double counting = 82731.15608750 -82702.60265097
entropy T*S EENTRO = 0.02201319
eigenvalues EBANDS = -521.77856643
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.99923899 eV
energy without entropy = 89.97722580 energy(sigma->0) = 89.99190126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.2895217E+00 (-0.3101209E+00)
number of electron 50.0000061 magnetization -3.6201230
augmentation part 0.5568633 magnetization -3.6650722
Broyden mixing:
rms(total) = 0.51987E+01 rms(broyden)= 0.51987E+01
rms(prec ) = 0.52803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.2187 1.2187 1.1741 0.7023 0.7023 0.6161 0.4464 0.4464 0.3704 0.3704
0.3913 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2397.91526553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.38259403
PAW double counting = 82604.31119587 -82575.75273402
entropy T*S EENTRO = 0.00960672
eigenvalues EBANDS = -522.26155859
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.70971727 eV
energy without entropy = 89.70011054 energy(sigma->0) = 89.70651503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) :-0.1319545E+02 (-0.2075923E+00)
number of electron 50.0000061 magnetization -2.1615174
augmentation part 0.5479588 magnetization -2.2324199
Broyden mixing:
rms(total) = 0.50233E+01 rms(broyden)= 0.50232E+01
rms(prec ) = 0.51139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
1.0726 1.0726 1.1255 0.6701 0.6701 0.6394 0.6394 0.6214 0.3824 0.3824
0.4329 0.4329 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2398.48895492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.10334714
PAW double counting = 79711.64305331 -79683.35853977
entropy T*S EENTRO = 0.02040043
eigenvalues EBANDS = -521.34091825
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.51426670 eV
energy without entropy = 76.49386627 energy(sigma->0) = 76.50746655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.3792266E+02 (-0.6546649E+00)
number of electron 50.0000061 magnetization -2.4274981
augmentation part 0.5554886 magnetization -2.3866579
Broyden mixing:
rms(total) = 0.39167E+01 rms(broyden)= 0.39167E+01
rms(prec ) = 0.40040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
0.9369 0.9369 0.9780 0.9780 1.0240 0.7427 0.7427 0.6160 0.6160 0.6890
0.5060 0.3737 0.3737 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2396.25678814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.12651917
PAW double counting = 75129.76917885 -75102.11738678
entropy T*S EENTRO = 0.00069525
eigenvalues EBANDS = -528.86649029
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.59160683 eV
energy without entropy = 38.59091158 energy(sigma->0) = 38.59137508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) : 0.2935214E+02 (-0.1582969E+01)
number of electron 50.0000057 magnetization -0.4683751
augmentation part 0.5944841 magnetization 1.0729372
Broyden mixing:
rms(total) = 0.48943E+01 rms(broyden)= 0.48941E+01
rms(prec ) = 0.49346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
0.9566 0.9566 0.9690 0.9690 1.0307 0.7177 0.7177 0.7801 0.7801 0.7309
0.3744 0.3744 0.4323 0.4323 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2411.61942663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.82568279
PAW double counting = 71885.64465477 -71857.97811047
entropy T*S EENTRO = -0.03269582
eigenvalues EBANDS = -506.83223516
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.94374825 eV
energy without entropy = 67.97644407 energy(sigma->0) = 67.95464686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.5009891E+02 (-0.5161704E+01)
number of electron 50.0000057 magnetization -0.1728387
augmentation part 0.6055543 magnetization -0.1660997
Broyden mixing:
rms(total) = 0.43252E+01 rms(broyden)= 0.43249E+01
rms(prec ) = 0.43966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.2384 1.2384 0.9361 0.9361 1.0360 0.7377 0.7377 0.6751 0.6751 0.7419
0.4455 0.3773 0.3773 0.3637 0.3637 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2416.46537220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.11350800
PAW double counting = 69087.12150874 -69059.99990440
entropy T*S EENTRO = 0.01751906
eigenvalues EBANDS = -514.87829685
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.84484112 eV
energy without entropy = 17.82732206 energy(sigma->0) = 17.83900144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) : 0.3641751E+01 (-0.5704478E+00)
number of electron 50.0000056 magnetization -0.6007245
augmentation part 0.5937447 magnetization -0.4788747
Broyden mixing:
rms(total) = 0.42838E+01 rms(broyden)= 0.42836E+01
rms(prec ) = 0.43392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
0.9268 0.9268 1.2991 1.2991 0.7405 0.7405 1.0215 0.6613 0.6613 0.7435
0.4266 0.4266 0.3738 0.3738 0.4191 0.4191 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2421.38407726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.22127564
PAW double counting = 68599.38433295 -68572.30411808
entropy T*S EENTRO = 0.00581739
eigenvalues EBANDS = -509.37251759
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.48659182 eV
energy without entropy = 21.48077443 energy(sigma->0) = 21.48465269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) : 0.1553314E+02 (-0.2394925E+01)
number of electron 50.0000055 magnetization -0.7290259
augmentation part 0.5677113 magnetization -0.5987457
Broyden mixing:
rms(total) = 0.46063E+01 rms(broyden)= 0.46062E+01
rms(prec ) = 0.46455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
0.9359 0.9359 1.3004 1.3004 0.7720 0.7720 0.9481 0.8013 0.7194 0.7194
0.5687 0.5687 0.4414 0.3752 0.3752 0.3778 0.3778 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2427.44240772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.58047329
PAW double counting = 70612.29610101 -70585.14485025
entropy T*S EENTRO = 0.00591675
eigenvalues EBANDS = -499.21138056
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.01973129 eV
energy without entropy = 37.01381455 energy(sigma->0) = 37.01775904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1710
total energy-change (2. order) : 0.5151541E+01 (-0.4664557E+00)
number of electron 50.0000054 magnetization -0.6719369
augmentation part 0.5636837 magnetization -0.5382258
Broyden mixing:
rms(total) = 0.42312E+01 rms(broyden)= 0.42312E+01
rms(prec ) = 0.42669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
1.4218 1.4218 0.9602 0.9602 0.8401 0.8401 0.7949 0.7949 0.8112 0.8112
0.6717 0.6717 0.4537 0.4537 0.3736 0.3736 0.4497 0.4497 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2427.03451160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.01797053
PAW double counting = 72182.06083737 -72154.84661483
entropy T*S EENTRO = 0.00599665
eigenvalues EBANDS = -497.96828456
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.17127233 eV
energy without entropy = 42.16527568 energy(sigma->0) = 42.16927345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.1357740E+01 (-0.7305459E+00)
number of electron 50.0000054 magnetization -0.2994180
augmentation part 0.5509195 magnetization -0.1777461
Broyden mixing:
rms(total) = 0.39080E+01 rms(broyden)= 0.39079E+01
rms(prec ) = 0.39342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.0123 0.9687 0.9687 1.2990 1.0484 1.0484 0.7449 0.7449 0.7850 0.7850
0.6052 0.6052 0.5814 0.5814 0.4741 0.3741 0.3741 0.4190 0.4190 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2427.36654326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.84018311
PAW double counting = 73802.13192846 -73774.91766142
entropy T*S EENTRO = 0.00724940
eigenvalues EBANDS = -497.10202309
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.52901196 eV
energy without entropy = 43.52176257 energy(sigma->0) = 43.52659550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) :-0.7432902E+01 (-0.2104153E+00)
number of electron 50.0000055 magnetization 0.1912796
augmentation part 0.5416326 magnetization 0.3153060
Broyden mixing:
rms(total) = 0.34125E+01 rms(broyden)= 0.34125E+01
rms(prec ) = 0.34333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
2.1940 0.9690 0.9690 1.2118 1.2118 1.2020 0.7480 0.7480 0.9406 0.6044
0.6044 0.6852 0.6852 0.7244 0.3739 0.3739 0.4709 0.4709 0.4432 0.4432
0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2428.79838171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.23514081
PAW double counting = 74083.11554080 -74055.95389050
entropy T*S EENTRO = 0.00599079
eigenvalues EBANDS = -497.44416886
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.09611009 eV
energy without entropy = 36.09011931 energy(sigma->0) = 36.09411316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1581
total energy-change (2. order) :-0.1696168E+02 (-0.6577156E+00)
number of electron 50.0000055 magnetization 0.2086317
augmentation part 0.5242792 magnetization 0.3149640
Broyden mixing:
rms(total) = 0.29794E+01 rms(broyden)= 0.29794E+01
rms(prec ) = 0.29964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.1711 1.2321 1.2321 0.9689 0.9689 1.2169 0.7489 0.7489 0.9539 0.6062
0.6062 0.6856 0.6856 0.7158 0.3739 0.3739 0.4436 0.4436 0.4552 0.4552
0.1149 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.39203508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.02116077
PAW double counting = 73422.89136762 -73395.85188735
entropy T*S EENTRO = 0.00605224
eigenvalues EBANDS = -501.47610990
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19.13442707 eV
energy without entropy = 19.12837482 energy(sigma->0) = 19.13240965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) :-0.2391654E+01 (-0.5473126E-01)
number of electron 50.0000055 magnetization 0.2311431
augmentation part 0.5215156 magnetization 0.3316634
Broyden mixing:
rms(total) = 0.30853E+01 rms(broyden)= 0.30853E+01
rms(prec ) = 0.31010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.1786 1.2351 1.2351 0.9688 0.9688 1.0888 1.0888 0.7480 0.7480 0.6015
0.6015 0.6771 0.6771 0.7010 0.4677 0.4677 0.3739 0.3739 0.4407 0.4407
0.1149 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.41994631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.44561055
PAW double counting = 73169.50607037 -73142.48392095
entropy T*S EENTRO = 0.00643984
eigenvalues EBANDS = -502.24735908
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.74277320 eV
energy without entropy = 16.73633336 energy(sigma->0) = 16.74062659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) :-0.1543016E+01 (-0.1574610E-01)
number of electron 50.0000054 magnetization 0.1922969
augmentation part 0.5196780 magnetization 0.2893709
Broyden mixing:
rms(total) = 0.30477E+01 rms(broyden)= 0.30477E+01
rms(prec ) = 0.30634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.1736 1.2283 1.2283 0.9691 0.9691 1.0852 1.0852 0.7433 0.7433 0.6744
0.6744 0.5967 0.5967 0.7034 0.4680 0.4680 0.3739 0.3739 0.4430 0.4430
0.4519 0.4519 0.1149 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.48985203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.38749405
PAW double counting = 73128.09065384 -73101.08089952
entropy T*S EENTRO = 0.00665059
eigenvalues EBANDS = -502.65016853
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.19975718 eV
energy without entropy = 15.19310659 energy(sigma->0) = 15.19754032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.1296447E+01 (-0.2051143E-01)
number of electron 50.0000054 magnetization -0.0490649
augmentation part 0.5184970 magnetization 0.0418651
Broyden mixing:
rms(total) = 0.30467E+01 rms(broyden)= 0.30467E+01
rms(prec ) = 0.30623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
2.1891 0.9663 0.9663 1.0585 1.0585 1.1040 1.1040 1.1261 0.7548 0.7548
1.0100 0.6100 0.6100 0.6895 0.6895 0.7112 0.4756 0.4756 0.3740 0.3740
0.4292 0.4292 0.4192 0.4192 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.68801882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.56073745
PAW double counting = 72899.92697114 -72872.93065134
entropy T*S EENTRO = 0.00716787
eigenvalues EBANDS = -502.90877486
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.90331022 eV
energy without entropy = 13.89614234 energy(sigma->0) = 13.90092093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) : 0.1191291E+01 (-0.1086345E+00)
number of electron 50.0000054 magnetization -0.1651441
augmentation part 0.5202590 magnetization -0.0972095
Broyden mixing:
rms(total) = 0.31098E+01 rms(broyden)= 0.31098E+01
rms(prec ) = 0.31253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8092
1.8046 1.8046 1.5447 1.5447 0.9648 0.9648 1.1843 1.1843 0.7605 0.7605
0.7640 0.7640 0.6221 0.6221 0.8317 0.6667 0.5171 0.5171 0.3739 0.3739
0.5089 0.4823 0.4823 0.4402 0.4402 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2430.65364603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.18058606
PAW double counting = 72588.55702849 -72561.57483062
entropy T*S EENTRO = 0.01047132
eigenvalues EBANDS = -501.36088682
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.09460117 eV
energy without entropy = 15.08412985 energy(sigma->0) = 15.09111073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.4057177E+01 (-0.1468028E+00)
number of electron 50.0000054 magnetization -0.1586982
augmentation part 0.5119402 magnetization -0.1734438
Broyden mixing:
rms(total) = 0.32226E+01 rms(broyden)= 0.32226E+01
rms(prec ) = 0.32369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
2.0751 1.5482 1.5482 1.6543 1.3048 1.3048 0.9649 0.9649 0.7614 0.7614
0.7826 0.7826 0.6252 0.6252 0.7675 0.7003 0.5691 0.5691 0.3739 0.3739
0.4763 0.4763 0.4751 0.4751 0.4378 0.4378 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.45944732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.36321223
PAW double counting = 71376.39129119 -71349.46052958
entropy T*S EENTRO = 0.02239329
eigenvalues EBANDS = -500.75537408
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.03742451 eV
energy without entropy = 11.01503122 energy(sigma->0) = 11.02996008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.1587670E+01 (-0.4519657E-01)
number of electron 50.0000053 magnetization -0.1154142
augmentation part 0.5029217 magnetization -0.1369411
Broyden mixing:
rms(total) = 0.33569E+01 rms(broyden)= 0.33569E+01
rms(prec ) = 0.33708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7904
1.9946 1.7199 1.4882 1.4882 1.2707 1.2707 0.9649 0.9649 0.7612 0.7612
0.7839 0.7839 0.6244 0.6244 0.7316 0.7316 0.5774 0.5774 0.3739 0.3739
0.4884 0.4884 0.4824 0.4824 0.4375 0.4375 0.1149 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2433.34462328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.34888806
PAW double counting = 70340.93539195 -70314.01151719
entropy T*S EENTRO = 0.02379977
eigenvalues EBANDS = -500.43806385
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.44975423 eV
energy without entropy = 9.42595446 energy(sigma->0) = 9.44182098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.2209371E+00 (-0.2384286E-01)
number of electron 50.0000053 magnetization -0.0729403
augmentation part 0.5029665 magnetization -0.0795199
Broyden mixing:
rms(total) = 0.32510E+01 rms(broyden)= 0.32510E+01
rms(prec ) = 0.32651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.0737 1.4815 1.4815 1.6252 1.2648 1.2648 0.9650 0.9650 0.7623 0.7617
0.7617 0.7881 0.7881 0.6244 0.6244 0.7913 0.6956 0.5865 0.5865 0.3739
0.3739 0.4833 0.4833 0.4736 0.4736 0.4332 0.4332 0.1149 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.94207996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.31236787
PAW double counting = 71087.92619071 -71061.00227670
entropy T*S EENTRO = 0.02149036
eigenvalues EBANDS = -501.02275395
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.22881710 eV
energy without entropy = 9.20732674 energy(sigma->0) = 9.22165365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6236299E+00 (-0.1028022E-01)
number of electron 50.0000053 magnetization -0.0609196
augmentation part 0.5040364 magnetization -0.0625700
Broyden mixing:
rms(total) = 0.31654E+01 rms(broyden)= 0.31654E+01
rms(prec ) = 0.31798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
1.8387 1.9684 1.5888 1.5888 1.7258 0.9652 0.9652 1.2504 1.2504 0.7625
0.7625 0.7855 0.7855 0.6244 0.6244 0.7300 0.7300 0.6215 0.6215 0.4663
0.4663 0.3739 0.3739 0.4824 0.4824 0.4628 0.4628 0.4456 0.4456 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.86179829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.00463725
PAW double counting = 71478.67220582 -71451.75237235
entropy T*S EENTRO = 0.02073002
eigenvalues EBANDS = -501.41409400
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.60518723 eV
energy without entropy = 8.58445721 energy(sigma->0) = 8.59827723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.4726316E-01 (-0.3223274E-01)
number of electron 50.0000053 magnetization -0.0573841
augmentation part 0.5066396 magnetization -0.0618748
Broyden mixing:
rms(total) = 0.30146E+01 rms(broyden)= 0.30146E+01
rms(prec ) = 0.30293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
2.0462 1.5427 1.5630 1.5630 1.6371 1.2437 1.2437 0.9652 0.9652 0.7624
0.7624 0.7893 0.7893 0.6242 0.6242 0.7361 0.7361 0.6270 0.6270 0.4604
0.4604 0.3739 0.3739 0.4826 0.4826 0.4642 0.4642 0.4438 0.4438 0.1149
0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.46217537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.09316708
PAW double counting = 72261.71569640 -72234.79335534
entropy T*S EENTRO = 0.02060306
eigenvalues EBANDS = -501.95189052
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.55792407 eV
energy without entropy = 8.53732102 energy(sigma->0) = 8.55105639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.4791093E-01 (-0.1029168E-01)
number of electron 50.0000053 magnetization -0.0119768
augmentation part 0.5062031 magnetization -0.0136343
Broyden mixing:
rms(total) = 0.30706E+01 rms(broyden)= 0.30706E+01
rms(prec ) = 0.30851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
2.3017 2.1589 1.6465 1.6465 1.4982 1.2721 1.2721 0.9651 0.9651 0.7627
0.7627 0.7745 0.7745 0.6218 0.6218 0.6254 0.6254 0.7489 0.7489 0.6093
0.6093 0.3739 0.3739 0.4678 0.4678 0.4927 0.4927 0.4736 0.4736 0.4388
0.4388 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.66855957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.08638037
PAW double counting = 71834.47376613 -71807.55137253
entropy T*S EENTRO = 0.02041731
eigenvalues EBANDS = -501.69067547
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.60583500 eV
energy without entropy = 8.58541769 energy(sigma->0) = 8.59902923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) :-0.9184052E+00 (-0.6707025E-01)
number of electron 50.0000053 magnetization 0.0391156
augmentation part 0.5081433 magnetization 0.0342214
Broyden mixing:
rms(total) = 0.28538E+01 rms(broyden)= 0.28538E+01
rms(prec ) = 0.28689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
3.6396 2.1483 1.8293 1.8293 1.5050 1.3144 1.3144 0.9652 0.9652 0.9180
0.9180 0.7636 0.7636 0.7717 0.7717 0.6224 0.6224 0.1149 0.7473 0.7473
0.6224 0.6224 0.4747 0.4747 0.3739 0.3739 0.4419 0.4419 0.4704 0.4704
0.4715 0.4715 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2432.05799749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.65167096
PAW double counting = 73193.98542279 -73167.06459709
entropy T*S EENTRO = 0.02057444
eigenvalues EBANDS = -502.78352262
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.68742976 eV
energy without entropy = 7.66685533 energy(sigma->0) = 7.68057162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1617
total energy-change (2. order) :-0.4287952E+00 (-0.4890453E-01)
number of electron 50.0000053 magnetization 0.2300895
augmentation part 0.5147167 magnetization 0.2214648
Broyden mixing:
rms(total) = 0.25959E+01 rms(broyden)= 0.25958E+01
rms(prec ) = 0.26116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
5.2966 1.9866 1.9866 2.0040 1.3872 1.3872 1.6637 0.9652 0.9652 1.0355
1.0355 0.7634 0.7634 0.7903 0.7903 0.6225 0.6225 0.1149 0.6392 0.6392
0.7154 0.7154 0.4977 0.4977 0.3739 0.3739 0.4917 0.4917 0.5040 0.5040
0.4824 0.4824 0.4358 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2431.12795035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.53055593
PAW double counting = 74740.81619252 -74713.89147695
entropy T*S EENTRO = 0.02070881
eigenvalues EBANDS = -504.02527412
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.25863460 eV
energy without entropy = 7.23792579 energy(sigma->0) = 7.25173166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) : 0.4009888E+00 (-0.1812873E+00)
number of electron 50.0000053 magnetization 0.2381472
augmentation part 0.5237469 magnetization 0.2354923
Broyden mixing:
rms(total) = 0.20693E+01 rms(broyden)= 0.20692E+01
rms(prec ) = 0.20891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
5.8432 2.0253 2.0253 2.1679 1.4251 1.4251 0.9652 0.9652 1.4903 1.0521
1.0521 0.7633 0.7633 0.7949 0.7949 0.6225 0.6225 0.1149 0.7213 0.7213
0.6364 0.6364 0.5352 0.5352 0.4850 0.4850 0.3739 0.3739 0.4916 0.4916
0.4823 0.4823 0.4375 0.4375 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.56761968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.97184766
PAW double counting = 78089.64419994 -78062.70558165
entropy T*S EENTRO = 0.02020199
eigenvalues EBANDS = -505.63930367
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.65962336 eV
energy without entropy = 7.63942137 energy(sigma->0) = 7.65288936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.3160058E+00 (-0.1251770E-01)
number of electron 50.0000053 magnetization 0.0834347
augmentation part 0.5281597 magnetization 0.0818623
Broyden mixing:
rms(total) = 0.19235E+01 rms(broyden)= 0.19235E+01
rms(prec ) = 0.19452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
4.2532 2.1257 2.1257 2.3124 1.3782 1.3782 0.9652 0.9652 1.0729 1.0729
0.7196 1.1543 0.7633 0.7633 0.7941 0.7941 0.6223 0.6223 0.8297 0.7173
0.7173 0.1149 0.6623 0.5247 0.5247 0.3739 0.3739 0.4615 0.4615 0.5198
0.5198 0.4946 0.4946 0.4369 0.4369 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.34783894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.23254633
PAW double counting = 78526.35375001 -78499.41026218
entropy T*S EENTRO = 0.02015586
eigenvalues EBANDS = -505.80860068
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.97562916 eV
energy without entropy = 7.95547331 energy(sigma->0) = 7.96891055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) : 0.5045235E+00 (-0.9800981E-01)
number of electron 50.0000053 magnetization 0.0854100
augmentation part 0.5257811 magnetization 0.0808708
Broyden mixing:
rms(total) = 0.21948E+01 rms(broyden)= 0.21948E+01
rms(prec ) = 0.22141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
4.2456 2.2464 2.2464 2.3033 1.3425 1.4052 1.4052 0.9652 0.9652 1.1003
1.1003 0.7633 0.7633 0.9636 0.9636 0.8081 0.8081 0.6221 0.6221 0.7192
0.7192 0.1149 0.6798 0.5673 0.5673 0.3739 0.3739 0.4713 0.4713 0.5027
0.5027 0.4369 0.4369 0.4863 0.4863 0.4357 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2430.27574381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.52339516
PAW double counting = 76611.99687467 -76585.07123008
entropy T*S EENTRO = 0.02003763
eigenvalues EBANDS = -504.64905971
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.48015263 eV
energy without entropy = 8.46011499 energy(sigma->0) = 8.47347341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) :-0.4911584E+00 (-0.4790853E-02)
number of electron 50.0000053 magnetization 0.1259642
augmentation part 0.5265084 magnetization 0.1192762
Broyden mixing:
rms(total) = 0.21604E+01 rms(broyden)= 0.21604E+01
rms(prec ) = 0.21803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
4.2831 2.2454 2.2454 2.3014 1.4771 1.4095 1.4095 0.9652 0.9652 1.0987
1.0987 0.7633 0.7633 0.9737 0.9737 0.8066 0.8066 0.6221 0.6221 0.7131
0.7131 0.1149 0.6639 0.5608 0.5608 0.4731 0.4731 0.3739 0.3739 0.5055
0.5055 0.4370 0.4370 0.4884 0.4884 0.4294 0.2077 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2430.23995016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.16385882
PAW double counting = 76923.90661327 -76896.98987129
entropy T*S EENTRO = 0.02007043
eigenvalues EBANDS = -504.80760561
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.98899423 eV
energy without entropy = 7.96892380 energy(sigma->0) = 7.98230408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2833420E+00 (-0.5238762E-02)
number of electron 50.0000053 magnetization 0.1437287
augmentation part 0.5288961 magnetization 0.1394412
Broyden mixing:
rms(total) = 0.20531E+01 rms(broyden)= 0.20531E+01
rms(prec ) = 0.20745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
3.8455 2.2280 2.2280 1.9497 2.2898 1.4131 1.4131 0.9652 0.9652 1.0925
1.0925 0.7633 0.7633 0.9738 0.9738 0.8018 0.8018 0.6222 0.6222 0.7123
0.7123 0.1149 0.6667 0.5597 0.5597 0.4692 0.4692 0.3739 0.3739 0.5030
0.5030 0.4368 0.4368 0.4867 0.4867 0.4364 0.3774 0.3774 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2430.06744879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.98171946
PAW double counting = 77489.93682529 -77463.02881877
entropy T*S EENTRO = 0.01962141
eigenvalues EBANDS = -505.07212513
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.70565223 eV
energy without entropy = 7.68603082 energy(sigma->0) = 7.69911176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1113253E+00 (-0.3408648E-02)
number of electron 50.0000053 magnetization 0.1752181
augmentation part 0.5295197 magnetization 0.1708619
Broyden mixing:
rms(total) = 0.19895E+01 rms(broyden)= 0.19895E+01
rms(prec ) = 0.20114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
5.6749 2.3843 2.3843 2.0644 1.4196 1.4196 1.3783 1.3783 0.9652 0.9652
1.1374 1.1374 1.2958 0.7633 0.7633 0.8352 0.8352 0.6220 0.6220 0.7258
0.7258 0.1149 0.7237 0.7237 0.6061 0.6061 0.5554 0.5554 0.4715 0.4715
0.3739 0.3739 0.4359 0.4359 0.4670 0.4670 0.4782 0.4782 0.4163 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2429.80267484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.90120307
PAW double counting = 77842.37140961 -77815.45681079
entropy T*S EENTRO = 0.01986736
eigenvalues EBANDS = -505.37454624
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.59432695 eV
energy without entropy = 7.57445959 energy(sigma->0) = 7.58770449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.2341612E+01 (-0.5004440E-01)
number of electron 50.0000053 magnetization 0.2779037
augmentation part 0.5299974 magnetization 0.2575185
Broyden mixing:
rms(total) = 0.17252E+01 rms(broyden)= 0.17252E+01
rms(prec ) = 0.17488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
6.9598 2.4964 2.4964 2.1445 1.6175 1.6175 1.3545 1.3545 0.9652 0.9652
1.1540 1.1540 0.7633 0.7633 1.1293 0.8459 0.8459 0.6220 0.6220 0.7356
0.7356 0.1149 0.6428 0.6428 0.7627 0.7533 0.5837 0.5837 0.4703 0.4703
0.3739 0.3739 0.4824 0.4824 0.4368 0.4368 0.4812 0.4812 0.4415 0.3821
0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2428.30479404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.27495360
PAW double counting = 79705.28425231 -79678.34326840
entropy T*S EENTRO = 0.02286115
eigenvalues EBANDS = -507.61716884
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.25271454 eV
energy without entropy = 5.22985339 energy(sigma->0) = 5.24509416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.5449998E+00 (-0.1156747E+00)
number of electron 50.0000053 magnetization 0.2830114
augmentation part 0.5362634 magnetization 0.2629930
Broyden mixing:
rms(total) = 0.12823E+01 rms(broyden)= 0.12822E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
7.1280 2.4927 2.4927 2.1582 1.6637 1.6637 1.3521 1.3521 0.9652 0.9652
1.1506 1.1506 0.7633 0.7633 1.0488 0.8367 0.8367 0.6220 0.6220 0.7335
0.7335 0.7835 0.7835 0.1149 0.6336 0.6336 0.5763 0.5763 0.4699 0.4699
0.3739 0.3739 0.4800 0.4800 0.4758 0.4758 0.4373 0.4373 0.3999 0.3999
0.3217 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2426.83470955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.04365385
PAW double counting = 83345.52463716 -83318.55285712
entropy T*S EENTRO = 0.02331563
eigenvalues EBANDS = -509.43220397
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.70771476 eV
energy without entropy = 4.68439913 energy(sigma->0) = 4.69994288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.2010579E+00 (-0.4065461E-02)
number of electron 50.0000053 magnetization 0.2758606
augmentation part 0.5379070 magnetization 0.2558785
Broyden mixing:
rms(total) = 0.12062E+01 rms(broyden)= 0.12062E+01
rms(prec ) = 0.12448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
7.0679 2.4904 2.4904 2.1480 1.6435 1.6435 1.3496 1.3496 0.9652 0.9652
1.1514 1.1514 0.7633 0.7633 1.0846 0.8440 0.8440 0.6220 0.6220 0.7357
0.7357 0.7700 0.7700 0.6431 0.6431 0.1149 0.1720 0.5794 0.5794 0.4679
0.4679 0.3739 0.3739 0.4820 0.4820 0.4753 0.4753 0.4375 0.4375 0.4078
0.4078 0.3685 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2426.82780547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.92232899
PAW double counting = 83575.29696238 -83548.32417844
entropy T*S EENTRO = 0.02358998
eigenvalues EBANDS = -509.52011937
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.50665685 eV
energy without entropy = 4.48306686 energy(sigma->0) = 4.49879352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.3392118E-01 (-0.1497266E-03)
number of electron 50.0000053 magnetization 0.2652985
augmentation part 0.5376683 magnetization 0.2451146
Broyden mixing:
rms(total) = 0.12164E+01 rms(broyden)= 0.12164E+01
rms(prec ) = 0.12546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
7.1238 2.4931 2.4931 2.1551 1.6700 1.6700 1.3499 1.3499 0.9652 0.9652
1.1499 1.1499 0.7633 0.7633 1.0857 0.8416 0.8416 0.6220 0.6220 0.7338
0.7338 0.7679 0.7679 0.6424 0.6424 0.1149 0.2768 0.2768 0.5799 0.5799
0.4674 0.4674 0.3739 0.3739 0.4817 0.4817 0.4760 0.4760 0.4373 0.4373
0.4129 0.4129 0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2426.83073126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.94119748
PAW double counting = 83465.81505988 -83438.84226359
entropy T*S EENTRO = 0.02357868
eigenvalues EBANDS = -509.50214193
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.54057802 eV
energy without entropy = 4.51699935 energy(sigma->0) = 4.53271847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) :-0.1555834E-01 (-0.7787371E-03)
number of electron 50.0000053 magnetization -0.8674449
augmentation part 0.5372394 magnetization -0.8881800
Broyden mixing:
rms(total) = 0.12367E+01 rms(broyden)= 0.12367E+01
rms(prec ) = 0.12741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
2.1373 2.1373 2.5228 1.7522 1.7522 1.6443 1.3604 1.3604 0.6718 0.9073
0.9073 1.0669 1.0669 0.2152 0.7612 0.7612 0.8370 0.8370 0.8028 0.8028
0.6676 0.6676 0.7062 0.7062 0.5584 0.5584 0.5110 0.5110 0.6285 0.2987
0.2987 0.4975 0.4975 0.3734 0.3734 0.4073 0.4073 0.4780 0.4780 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2426.86351084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.90255121
PAW double counting = 83266.30366072 -83239.33293094
entropy T*S EENTRO = 0.02342732
eigenvalues EBANDS = -509.44405654
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.52501968 eV
energy without entropy = 4.50159237 energy(sigma->0) = 4.51721058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) : 0.2545154E+02 (-0.8621168E+01)
number of electron 50.0000055 magnetization -0.7549284
augmentation part 0.5078699 magnetization -0.6740927
Broyden mixing:
rms(total) = 0.47047E+01 rms(broyden)= 0.47045E+01
rms(prec ) = 0.47205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
2.1461 2.1461 2.5170 1.5244 1.5244 1.5363 1.5363 1.6343 0.6980 0.9032
0.9032 1.0684 1.0684 0.1790 0.7791 0.7791 0.8222 0.8222 0.8240 0.8240
0.8814 0.6761 0.6761 0.3095 0.3095 0.5977 0.5977 0.4774 0.4774 0.5977
0.5977 0.5081 0.5081 0.3851 0.3851 0.4358 0.4358 0.3951 0.4761 0.4761
0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2436.08647634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.82582074
PAW double counting = 63691.10733030 -63664.13621289
entropy T*S EENTRO = 0.00581437
eigenvalues EBANDS = -490.67559616
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.97655879 eV
energy without entropy = 29.97074442 energy(sigma->0) = 29.97462067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1554
total energy-change (2. order) :-0.3341922E+01 (-0.5491087E+00)
number of electron 50.0000054 magnetization -0.7658299
augmentation part 0.5047647 magnetization -0.6742130
Broyden mixing:
rms(total) = 0.50395E+01 rms(broyden)= 0.50394E+01
rms(prec ) = 0.50526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.1447 2.1447 2.5283 1.5399 1.5399 1.5484 1.5484 1.7319 0.9582 0.9582
0.6972 1.0690 1.0690 0.8189 0.8189 0.2190 0.8234 0.8234 0.8132 0.8132
0.6698 0.6698 0.3499 0.3499 0.8005 0.6202 0.6202 0.1682 0.4939 0.4939
0.6016 0.6016 0.4905 0.4905 0.3665 0.3665 0.4324 0.4324 0.4775 0.4775
0.4041 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2435.12458460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.52946853
PAW double counting = 63322.84318045 -63295.87506663
entropy T*S EENTRO = 0.00581692
eigenvalues EBANDS = -492.68005686
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.63463659 eV
energy without entropy = 26.62881966 energy(sigma->0) = 26.63269761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) :-0.2094184E+00 (-0.3918845E-01)
number of electron 50.0000054 magnetization -0.7788735
augmentation part 0.5007117 magnetization -0.6870291
Broyden mixing:
rms(total) = 0.53661E+01 rms(broyden)= 0.53661E+01
rms(prec ) = 0.53794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
2.1294 2.1294 2.5137 1.7464 1.7464 0.9267 1.5745 1.5745 1.7318 0.8105
0.8105 1.0788 1.0788 0.6972 0.6972 0.7904 0.7904 0.8635 0.8635 0.0997
0.9301 0.7863 0.7863 0.6078 0.6078 0.5994 0.5994 0.3720 0.3720 0.5900
0.5900 0.4871 0.4871 0.3530 0.3530 0.4661 0.4661 0.4429 0.4429 0.4769
0.4769 0.4614 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2435.68710596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.21660007
PAW double counting = 61823.48005028 -61796.53241152
entropy T*S EENTRO = 0.00581430
eigenvalues EBANDS = -491.99360774
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.42521820 eV
energy without entropy = 26.41940391 energy(sigma->0) = 26.42328010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) :-0.2153430E+01 (-0.5389516E-01)
number of electron 50.0000054 magnetization -0.7677405
augmentation part 0.5111036 magnetization -0.6768698
Broyden mixing:
rms(total) = 0.50933E+01 rms(broyden)= 0.50933E+01
rms(prec ) = 0.51064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
2.3075 2.3075 2.4832 1.7346 1.7346 1.0322 1.5939 1.5939 1.7542 0.8898
0.8898 1.0950 1.0950 0.7543 0.7543 0.7576 0.7576 0.8729 0.8729 0.0826
0.8741 0.7832 0.7832 0.6130 0.6130 0.6145 0.6145 0.3501 0.3501 0.5957
0.5957 0.4983 0.4983 0.2290 0.4785 0.4785 0.3719 0.3719 0.4439 0.4439
0.4748 0.4748 0.4603 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2435.20527544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.68495130
PAW double counting = 62517.52080716 -62490.58351681
entropy T*S EENTRO = 0.00584560
eigenvalues EBANDS = -493.08690262
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.27178797 eV
energy without entropy = 24.26594237 energy(sigma->0) = 24.26983944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1106111E+01 (-0.3443683E-01)
number of electron 50.0000055 magnetization -0.1740907
augmentation part 0.5185411 magnetization -0.0816782
Broyden mixing:
rms(total) = 0.50561E+01 rms(broyden)= 0.50561E+01
rms(prec ) = 0.50696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
1.7016 1.9041 1.9041 2.2955 2.2184 1.5857 1.5857 1.1823 1.1823 1.2431
0.9888 0.9888 0.8044 0.8044 0.1195 0.8563 0.8563 0.9047 0.6424 0.6424
0.7529 0.7529 0.3658 0.3658 0.5489 0.5489 0.7098 0.5432 0.5432 0.3640
0.3640 0.3443 0.3443 0.5232 0.5232 0.4856 0.4856 0.4658 0.4838 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2435.25510326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.75579492
PAW double counting = 61884.99150151 -61858.06925395
entropy T*S EENTRO = 0.00597343
eigenvalues EBANDS = -493.19911398
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.16567744 eV
energy without entropy = 23.15970400 energy(sigma->0) = 23.16368629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1593
total energy-change (2. order) :-0.7292257E+01 (-0.2662132E+01)
number of electron 50.0000055 magnetization -0.1660801
augmentation part 0.5164445 magnetization 0.0294023
Broyden mixing:
rms(total) = 0.64912E+01 rms(broyden)= 0.64911E+01
rms(prec ) = 0.65046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
1.5974 2.3160 1.8645 1.8645 1.5781 1.5781 2.0693 1.2136 1.2136 0.4368
1.3101 0.9890 0.9890 0.6978 0.6978 0.8520 0.8520 0.0288 0.8592 0.6102
0.6102 0.7185 0.7185 0.3669 0.3669 0.6138 0.6138 0.7292 0.5097 0.5097
0.3355 0.3355 0.3883 0.3883 0.5047 0.5047 0.5033 0.5033 0.4906 0.4817
0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2437.79708046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.15802685
PAW double counting = 53865.92028773 -53839.07129965
entropy T*S EENTRO = 0.01296375
eigenvalues EBANDS = -494.28535692
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.87342007 eV
energy without entropy = 15.86045632 energy(sigma->0) = 15.86909882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1515
total energy-change (2. order) :-0.2435437E+00 (-0.7576576E-01)
number of electron 50.0000055 magnetization -0.1619715
augmentation part 0.5147557 magnetization 0.0375197
Broyden mixing:
rms(total) = 0.66921E+01 rms(broyden)= 0.66921E+01
rms(prec ) = 0.67049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
1.6937 2.2234 2.2234 1.8191 1.8191 1.4927 1.4927 1.1872 1.1872 1.0339
1.0339 1.3071 0.7111 0.7111 0.8723 0.8723 0.1193 0.2330 0.2330 0.6295
0.6295 0.8171 0.8171 0.7093 0.7093 0.3568 0.3568 0.6076 0.6076 0.5513
0.5513 0.4868 0.4868 0.3942 0.3942 0.3412 0.3412 0.4925 0.4925 0.5201
0.4776 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2437.55220140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.90863623
PAW double counting = 54098.84648262 -54071.99538948
entropy T*S EENTRO = 0.01293164
eigenvalues EBANDS = -494.52646200
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.62987638 eV
energy without entropy = 15.61694474 energy(sigma->0) = 15.62556584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7759490E+00 (-0.9240376E-02)
number of electron 50.0000055 magnetization -0.1582848
augmentation part 0.5141102 magnetization 0.0442894
Broyden mixing:
rms(total) = 0.68552E+01 rms(broyden)= 0.68552E+01
rms(prec ) = 0.68681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
1.7839 2.1606 2.1606 1.8432 1.8432 1.5189 1.5189 1.0620 1.0620 1.2948
1.1855 1.1855 0.7884 0.7884 0.2182 0.2182 0.8566 0.8566 0.8153 0.8153
0.6400 0.6400 0.6860 0.6860 0.2571 0.2571 0.3584 0.3584 0.6060 0.6060
0.5453 0.5453 0.4899 0.4899 0.5549 0.4056 0.4056 0.3312 0.4778 0.4778
0.3862 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2437.72042235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.43317767
PAW double counting = 53541.03646458 -53514.18291588
entropy T*S EENTRO = 0.01289657
eigenvalues EBANDS = -494.10925403
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.40582534 eV
energy without entropy = 16.39292877 energy(sigma->0) = 16.40152648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.5451508E+00 (-0.1105536E-01)
number of electron 50.0000055 magnetization -0.1370370
augmentation part 0.5134983 magnetization 0.0559744
Broyden mixing:
rms(total) = 0.66501E+01 rms(broyden)= 0.66501E+01
rms(prec ) = 0.66630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
1.3837 1.3837 2.1764 2.1764 1.8366 1.8366 1.5859 1.5859 1.4641 1.0652
1.0652 1.1294 1.1294 0.8492 0.8492 0.1086 0.8587 0.8587 0.8674 0.4308
0.4308 0.6220 0.6220 0.3726 0.3726 0.6844 0.6844 0.6245 0.6245 0.7185
0.2874 0.2874 0.5053 0.5053 0.3068 0.4777 0.4777 0.5052 0.5052 0.4084
0.4084 0.5194 0.4718 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2437.74987473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.12247351
PAW double counting = 54651.36446340 -54624.52026284
entropy T*S EENTRO = 0.01270287
eigenvalues EBANDS = -494.30470649
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.86067449 eV
energy without entropy = 15.84797162 energy(sigma->0) = 15.85644020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1539
total energy-change (2. order) :-0.3533369E+00 (-0.2138343E-01)
number of electron 50.0000055 magnetization 0.4202946
augmentation part 0.5109938 magnetization 0.5918929
Broyden mixing:
rms(total) = 0.63811E+01 rms(broyden)= 0.63811E+01
rms(prec ) = 0.63942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
2.0618 1.7132 1.7132 1.9450 1.4210 1.4210 0.8126 0.8126 1.4238 1.0653
1.0653 0.8705 0.8705 0.8882 0.8882 0.5028 0.5028 0.0286 0.8174 0.8174
0.1598 0.4340 0.4340 0.6074 0.6074 0.6148 0.6148 0.6674 0.5798 0.5798
0.4420 0.4420 0.3154 0.3154 0.4724 0.4724 0.4437 0.4437 0.3569 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1099.18557214
-Hartree energ DENC = -2437.85171689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.74786292
PAW double counting = 56199.66683950 -56172.83003538
entropy T*S EENTRO = 0.01228319
eigenvalues EBANDS = -494.17377454
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.50733757 eV
energy without entropy = 15.49505437 energy(sigma->0) = 15.50324317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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