vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 01:40:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.529 0.109- 19 2.31 14 2.39 3 2.43
2 0.851 0.233 0.427- 4 2.34 13 2.38 20 2.43
3 0.137 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.095 0.283 0.332- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.956 0.422 0.517- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.63
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.200 0.407 0.391- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.66
9 0.830 0.546 0.521- 11 2.36 27 2.36 6 2.63
10 0.772 0.245 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.059 0.511 0.652- 16 2.36 9 2.36 6 2.41 25 2.42
12 0.013 0.206 0.762- 26 2.34 10 2.40 15 2.53
13 0.903 0.310 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.53
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.423 0.461 0.121- 19 2.30 30 2.33 3 2.35 23 2.48
18 0.364 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.689 0.485 0.209- 17 2.30 1 2.31 24 2.34
20 0.644 0.313 0.340- 23 2.35 18 2.35 24 2.40 2 2.43
21 0.325 0.318 0.009- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.436 0.438 0.523- 24 2.38 8 2.38 29 2.45 27 2.47 25 2.49
23 0.561 0.347 0.141- 5 2.34 20 2.35 21 2.37 17 2.48
24 0.692 0.429 0.400- 19 2.34 22 2.38 6 2.39 20 2.40
25 0.319 0.555 0.553- 35 1.75 11 2.42 22 2.49 27 2.54
26 0.274 0.232 0.864- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.600 0.517 0.656- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.54
28 0.538 0.210 0.751- 10 2.39 26 2.41 31 2.52
29 0.398 0.328 0.625- 18 2.33 15 2.33 31 2.38 22 2.45
30 0.368 0.427 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.672 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.45 28 2.52
32 0.632 0.437 0.815- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.658 0.692 0.626- 34 0.77
34 0.662 0.706 0.560- 33 0.77
35 0.453 0.579 0.675- 27 1.68 25 1.75
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.930751630 0.528954570 0.109098720
0.851153720 0.233130750 0.427056990
0.136741840 0.448355230 0.195656100
0.094668840 0.282658080 0.332270960
0.817878510 0.334105260 0.026241310
0.956450730 0.421764370 0.517016600
0.081708370 0.333923490 0.136589880
0.200088540 0.407470320 0.390521200
0.829844760 0.546096730 0.520617260
0.771586740 0.244658850 0.882951270
0.058942350 0.510985640 0.651832520
0.013471930 0.205821170 0.761908940
0.902793760 0.310489080 0.591951990
0.864990680 0.445069230 0.955991310
0.137455240 0.324024280 0.736548020
0.097650600 0.435444330 0.818523720
0.423217840 0.460618860 0.121218770
0.364123390 0.293025220 0.421115510
0.689173460 0.484975480 0.209135330
0.643584440 0.313414540 0.340318830
0.325035070 0.318269600 0.009049500
0.435838690 0.438022120 0.522561740
0.561357610 0.347019730 0.140883450
0.692002930 0.429302840 0.400095250
0.319037630 0.555021680 0.552567480
0.274186080 0.232211330 0.864200340
0.599820600 0.517262500 0.656328550
0.538316340 0.210377680 0.750911150
0.397870210 0.328075550 0.624978500
0.368176010 0.427362120 0.918772480
0.672312800 0.326915360 0.727794320
0.632279390 0.436917660 0.815352570
0.658075060 0.691658280 0.626041270
0.662187100 0.705847500 0.560315180
0.452687420 0.579422700 0.675475240
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93075163 0.52895457 0.10909872
0.85115372 0.23313075 0.42705699
0.13674184 0.44835523 0.19565610
0.09466884 0.28265808 0.33227096
0.81787851 0.33410526 0.02624131
0.95645073 0.42176437 0.51701660
0.08170837 0.33392349 0.13658988
0.20008854 0.40747032 0.39052120
0.82984476 0.54609673 0.52061726
0.77158674 0.24465885 0.88295127
0.05894235 0.51098564 0.65183252
0.01347193 0.20582117 0.76190894
0.90279376 0.31048908 0.59195199
0.86499068 0.44506923 0.95599131
0.13745524 0.32402428 0.73654802
0.09765060 0.43544433 0.81852372
0.42321784 0.46061886 0.12121877
0.36412339 0.29302522 0.42111551
0.68917346 0.48497548 0.20913533
0.64358444 0.31341454 0.34031883
0.32503507 0.31826960 0.00904950
0.43583869 0.43802212 0.52256174
0.56135761 0.34701973 0.14088345
0.69200293 0.42930284 0.40009525
0.31903763 0.55502168 0.55256748
0.27418608 0.23221133 0.86420034
0.59982060 0.51726250 0.65632855
0.53831634 0.21037768 0.75091115
0.39787021 0.32807555 0.62497850
0.36817601 0.42736212 0.91877248
0.67231280 0.32691536 0.72779432
0.63227939 0.43691766 0.81535257
0.65807506 0.69165828 0.62604127
0.66218710 0.70584750 0.56031518
0.45268742 0.57942270 0.67547524
position of ions in cartesian coordinates (Angst):
7.13244282 10.40088661 1.18233119
6.52247607 4.58407325 4.62812764
1.04786639 8.81605372 2.12037603
0.72545679 5.55793409 3.60090678
6.26748481 6.56954514 0.28438390
7.32937759 8.29319498 5.60304332
0.62613941 6.56597098 1.48026004
1.53329849 8.01212965 4.23217978
6.35918338 10.73795461 5.64206461
5.91274635 4.81075143 9.56877248
0.45168112 10.04756174 7.06407850
0.10323675 4.04708225 8.25700528
6.91819886 6.10517783 6.41513762
6.62851008 8.75144078 10.36032638
1.05333325 6.37132182 7.98216240
0.74830631 8.56218541 8.87055437
3.24316063 9.05719471 1.31367933
2.79031395 5.76178420 4.56373827
5.28120514 9.53612136 2.26645395
4.93185192 6.16270144 3.68812364
2.49077624 6.25816697 0.09807178
3.33987547 8.61287275 5.66313744
4.30173950 6.82348365 1.52679058
5.30288765 8.44142467 4.33593625
2.44481726 10.91344680 5.98831745
2.10111535 4.56599460 9.36556378
4.59648524 10.17098426 7.11280314
4.12517195 4.13667736 8.13781937
3.04891921 6.45098235 6.77305450
2.82136958 8.40326410 9.95697625
5.15200022 6.42816942 7.88729627
4.84522019 8.59115564 8.83618779
5.04289499 13.60014593 6.78457201
5.07440597 13.87914998 6.07228129
3.46898897 11.39324649 7.32030080
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254508. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1369
Maximum index for augmentation-charges 1467 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5990667E+03 (-0.3891472E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12301.97492848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11662408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00780582
eigenvalues EBANDS = -196.89812575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.06666359 eV
energy without entropy = 599.07446941 energy(sigma->0) = 599.06926553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6883419E+03 (-0.6538442E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12301.97492848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11662408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00592876
eigenvalues EBANDS = -885.24191828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27525187 eV
energy without entropy = -89.26932312 energy(sigma->0) = -89.27327562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.7340666E+02 (-0.7164174E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12301.97492848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11662408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02534947
eigenvalues EBANDS = -958.62915671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.68191101 eV
energy without entropy = -162.65656154 energy(sigma->0) = -162.67346119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.3012307E+01 (-0.2994356E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12301.97492848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11662408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02679771
eigenvalues EBANDS = -961.64001575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.69421830 eV
energy without entropy = -165.66742059 energy(sigma->0) = -165.68528573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1485946E+00 (-0.1485131E+00)
number of electron 136.0000031 magnetization 30.2945174
augmentation part -6.9892542 magnetization 27.0849604
Broyden mixing:
rms(total) = 0.25356E+01 rms(broyden)= 0.25354E+01
rms(prec ) = 0.26731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12301.97492848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.11662408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02682017
eigenvalues EBANDS = -961.78858789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.84281289 eV
energy without entropy = -165.81599273 energy(sigma->0) = -165.83387284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1311636E+05 (-0.1259711E+05)
number of electron 136.0000083 magnetization 30.1913584
augmentation part -6.7180047 magnetization 22.5655016
Broyden mixing:
rms(total) = 0.10924E+02 rms(broyden)= 0.10771E+02
rms(prec ) = 0.11359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0175
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12409.28096187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.96335683
PAW double counting = 6206.24681175 -5647.49886680
entropy T*S EENTRO = -0.00836473
eigenvalues EBANDS = -13986.38945191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13282.20032318 eV
energy without entropy = -13282.19195845 energy(sigma->0) = -13282.19753493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) : 0.1278719E+05 (-0.1030275E+04)
number of electron 136.0000044 magnetization 29.9706874
augmentation part -6.8810477 magnetization 23.3987620
Broyden mixing:
rms(total) = 0.66990E+01 rms(broyden)= 0.64379E+01
rms(prec ) = 0.67140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0473
0.0593 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12405.31058952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.27191324
PAW double counting = 6387.25545816 -5827.42170639
entropy T*S EENTRO = 0.01139231
eigenvalues EBANDS = -1212.96838196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.01187343 eV
energy without entropy = -495.02326574 energy(sigma->0) = -495.01567087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) : 0.3585169E+03 (-0.3340967E+03)
number of electron 136.0000021 magnetization 24.7296234
augmentation part -7.0462143 magnetization 21.8040530
Broyden mixing:
rms(total) = 0.19992E+01 rms(broyden)= 0.17633E+01
rms(prec ) = 0.18061E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3739
1.0267 0.0405 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12404.19300568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.29709543
PAW double counting = 6708.86169763 -6149.27280900
entropy T*S EENTRO = -0.01751146
eigenvalues EBANDS = -849.27009194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.49494867 eV
energy without entropy = -136.47743721 energy(sigma->0) = -136.48911151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.1370658E+00 (-0.3854006E+01)
number of electron 136.0000021 magnetization 19.9749138
augmentation part -7.0491236 magnetization 17.6249450
Broyden mixing:
rms(total) = 0.11597E+01 rms(broyden)= 0.11446E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
1.5369 0.6965 0.0410 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12464.75469756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.01251460
PAW double counting = 10449.11522216 -9889.41782500
entropy T*S EENTRO = -0.02742180
eigenvalues EBANDS = -793.22864489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.63201448 eV
energy without entropy = -136.60459268 energy(sigma->0) = -136.62287388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) :-0.8416593E+00 (-0.1588615E+01)
number of electron 136.0000022 magnetization 16.4397252
augmentation part -6.9870305 magnetization 14.2206100
Broyden mixing:
rms(total) = 0.83883E+00 rms(broyden)= 0.83800E+00
rms(prec ) = 0.84728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.9086 0.9694 0.0410 0.0537 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.73912741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.55250120
PAW double counting = 12609.55739855 -12051.13950512
entropy T*S EENTRO = -0.02464073
eigenvalues EBANDS = -749.26916505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.47367374 eV
energy without entropy = -137.44903301 energy(sigma->0) = -137.46546017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.4739804E+01 (-0.4612669E+00)
number of electron 136.0000022 magnetization 12.9396565
augmentation part -6.9615294 magnetization 11.2966414
Broyden mixing:
rms(total) = 0.69102E+00 rms(broyden)= 0.69094E+00
rms(prec ) = 0.69759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
2.2751 0.0410 0.0537 0.9570 0.6803 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12532.68539940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.73788602
PAW double counting = 13304.72947202 -12746.70228567
entropy T*S EENTRO = -0.01642662
eigenvalues EBANDS = -728.49481961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.21347810 eV
energy without entropy = -142.19705147 energy(sigma->0) = -142.20800256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7141821E+01 (-0.4973274E+00)
number of electron 136.0000021 magnetization 8.6051656
augmentation part -6.9544614 magnetization 7.5688891
Broyden mixing:
rms(total) = 0.57368E+00 rms(broyden)= 0.57363E+00
rms(prec ) = 0.58496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
2.8012 1.4052 0.0410 0.0537 0.7846 0.6989 0.5827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12548.82239111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.06082043
PAW double counting = 13548.12797604 -12990.72224977
entropy T*S EENTRO = 0.00338107
eigenvalues EBANDS = -716.57506181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.35529880 eV
energy without entropy = -149.35867986 energy(sigma->0) = -149.35642582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1158834E+02 (-0.2157319E+01)
number of electron 136.0000019 magnetization 8.6017016
augmentation part -6.9178741 magnetization 8.1101501
Broyden mixing:
rms(total) = 0.76813E+00 rms(broyden)= 0.76736E+00
rms(prec ) = 0.79972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
2.8019 1.4094 0.0410 0.0537 0.7855 0.7073 0.5942 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12560.30524773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.08618168
PAW double counting = 13458.86296733 -12898.51265024
entropy T*S EENTRO = -0.00093258
eigenvalues EBANDS = -716.59546351
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.94364120 eV
energy without entropy = -160.94270862 energy(sigma->0) = -160.94333034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.1503029E+01 (-0.2624719E+00)
number of electron 136.0000019 magnetization 6.0636292
augmentation part -6.9199032 magnetization 5.5751230
Broyden mixing:
rms(total) = 0.66956E+00 rms(broyden)= 0.66956E+00
rms(prec ) = 0.69557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
3.1407 1.6750 0.8565 0.6789 0.5302 0.0410 0.0537 0.1784 0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12560.27531759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.18853312
PAW double counting = 13457.54455550 -12897.69656819
entropy T*S EENTRO = -0.00105497
eigenvalues EBANDS = -714.51756059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.44061174 eV
energy without entropy = -159.43955677 energy(sigma->0) = -159.44026008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.3683730E+01 (-0.2637313E+01)
number of electron 136.0000023 magnetization 3.8627779
augmentation part -6.9226712 magnetization 3.7828959
Broyden mixing:
rms(total) = 0.43844E+00 rms(broyden)= 0.43730E+00
rms(prec ) = 0.45138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9359
3.7660 2.2191 0.8898 0.7702 0.7702 0.5926 0.0410 0.0537 0.2066 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12560.15685218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.08658596
PAW double counting = 13143.72149838 -12586.01507155
entropy T*S EENTRO = 0.00374184
eigenvalues EBANDS = -706.91747958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.75688184 eV
energy without entropy = -155.76062368 energy(sigma->0) = -155.75812912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.5785227E+01 (-0.4532192E+00)
number of electron 136.0000023 magnetization 1.9588802
augmentation part -6.9012688 magnetization 2.0462904
Broyden mixing:
rms(total) = 0.36776E+00 rms(broyden)= 0.36773E+00
rms(prec ) = 0.37879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
4.7532 2.3354 1.2273 0.8629 0.8629 0.5968 0.5968 0.2318 0.0410 0.0537
0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12552.21867101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.35437790
PAW double counting = 12879.68401403 -12321.42332907
entropy T*S EENTRO = 0.02538983
eigenvalues EBANDS = -717.94900235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.54210926 eV
energy without entropy = -161.56749909 energy(sigma->0) = -161.55057253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5143685E+01 (-0.2880321E+00)
number of electron 136.0000023 magnetization 1.4346190
augmentation part -6.8986092 magnetization 1.4229214
Broyden mixing:
rms(total) = 0.32073E+00 rms(broyden)= 0.32073E+00
rms(prec ) = 0.32932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
5.4140 2.3951 1.4012 1.0186 0.7676 0.7676 0.6069 0.6069 0.0410 0.0537
0.2245 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12542.57637041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.43385570
PAW double counting = 12842.23322792 -12284.18144421
entropy T*S EENTRO = 0.02326123
eigenvalues EBANDS = -729.44448077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.68579473 eV
energy without entropy = -166.70905596 energy(sigma->0) = -166.69354847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1506167E+01 (-0.9491539E-01)
number of electron 136.0000022 magnetization 1.1172861
augmentation part -6.9056194 magnetization 1.0766222
Broyden mixing:
rms(total) = 0.30923E+00 rms(broyden)= 0.30922E+00
rms(prec ) = 0.31632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
5.7983 2.5869 1.5647 1.3019 0.8906 0.8906 0.6215 0.6215 0.5705 0.0410
0.0537 0.2260 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12535.60340158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.68529570
PAW double counting = 12825.51637168 -12267.29485573
entropy T*S EENTRO = 0.02490884
eigenvalues EBANDS = -736.84355610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.19196137 eV
energy without entropy = -168.21687021 energy(sigma->0) = -168.20026432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.1303467E+01 (-0.8561630E-01)
number of electron 136.0000022 magnetization 0.7106765
augmentation part -6.9099968 magnetization 0.6777649
Broyden mixing:
rms(total) = 0.31051E+00 rms(broyden)= 0.31050E+00
rms(prec ) = 0.31503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
5.8552 2.8413 1.9986 1.1333 0.9737 0.9737 0.7774 0.5977 0.5879 0.5879
0.0410 0.0537 0.2256 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12525.96232838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.84932929
PAW double counting = 12775.39406415 -12217.32224722
entropy T*S EENTRO = 0.02561165
eigenvalues EBANDS = -746.47506660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.49542847 eV
energy without entropy = -169.52104012 energy(sigma->0) = -169.50396569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3752789E+00 (-0.3289240E+00)
number of electron 136.0000023 magnetization 0.6291317
augmentation part -6.9140134 magnetization 0.6100608
Broyden mixing:
rms(total) = 0.37899E+00 rms(broyden)= 0.37894E+00
rms(prec ) = 0.38162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
5.7602 3.0706 2.0316 1.0706 1.0387 1.0387 0.7090 0.5958 0.5518 0.5518
0.0410 0.0537 0.3922 0.2259 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12516.87934796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60405297
PAW double counting = 12771.68358627 -12214.60592572
entropy T*S EENTRO = 0.02553250
eigenvalues EBANDS = -754.18436666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.87070733 eV
energy without entropy = -169.89623983 energy(sigma->0) = -169.87921816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.3728604E+05 (-0.3544702E+05)
number of electron 136.0000085 magnetization 0.6293211
augmentation part -6.5798215 magnetization 1.6558718
Broyden mixing:
rms(total) = 0.10112E+02 rms(broyden)= 0.98724E+01
rms(prec ) = 0.10687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
5.9369 2.8864 1.8310 1.2511 1.0298 1.0298 0.7477 0.6011 0.5742 0.5742
0.0410 0.0537 0.2261 0.2960 0.0501 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.02672591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.94579661
PAW double counting = 12835.19576565 -12206.59544990
entropy T*S EENTRO = 0.01870065
eigenvalues EBANDS = -38114.24695967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37455.90659858 eV
energy without entropy = -37455.92529923 energy(sigma->0) = -37455.91283213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.3734020E+05 (-0.1129132E+04)
number of electron 136.0000019 magnetization 0.6674548
augmentation part -6.6193197 magnetization -0.8721493
Broyden mixing:
rms(total) = 0.23728E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.16274E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0176
5.9222 2.5190 2.5190 1.0722 1.0444 1.0444 0.7129 0.6005 0.5696 0.5696
0.3302 0.2260 0.0410 0.0537 0.0501 0.0224 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12515.87280013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.39968419
PAW double counting = 12755.32304558 -12197.23792455
entropy T*S EENTRO = 0.04070459
eigenvalues EBANDS = -707.25303468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.70582617 eV
energy without entropy = -115.74653075 energy(sigma->0) = -115.71939436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.4823492E+02 (-0.3657681E+02)
number of electron 136.0000022 magnetization 0.6216536
augmentation part -6.8275782 magnetization 0.5506789
Broyden mixing:
rms(total) = 0.62918E+00 rms(broyden)= 0.52377E+00
rms(prec ) = 0.53174E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
5.9106 2.6197 2.3844 1.0784 1.0517 1.0517 0.7152 0.5968 0.5692 0.5692
0.3762 0.2259 0.0410 0.0537 0.0608 0.0501 0.0016 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12512.93960044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60868630
PAW double counting = 12929.14603979 -12370.67288424
entropy T*S EENTRO = 0.02865294
eigenvalues EBANDS = -753.58813433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.94074537 eV
energy without entropy = -163.96939830 energy(sigma->0) = -163.95029635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7192580E+01 (-0.6095405E+01)
number of electron 136.0000022 magnetization 0.6148985
augmentation part -6.9057378 magnetization 0.5918018
Broyden mixing:
rms(total) = 0.36790E+00 rms(broyden)= 0.36093E+00
rms(prec ) = 0.36418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
5.9607 2.6505 2.2815 1.0812 1.0643 1.0643 0.7119 0.5979 0.5795 0.5795
0.4372 0.3526 0.0410 0.0537 0.2266 0.2026 0.0501 0.0016 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12513.79027387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.09271917
PAW double counting = 13219.12557803 -12660.39561403
entropy T*S EENTRO = 0.02468116
eigenvalues EBANDS = -759.69884518
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.13332585 eV
energy without entropy = -171.15800701 energy(sigma->0) = -171.14155290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) : 0.9882855E+00 (-0.9026175E+00)
number of electron 136.0000022 magnetization 0.6113038
augmentation part -6.9170481 magnetization 0.5962348
Broyden mixing:
rms(total) = 0.40075E+00 rms(broyden)= 0.40030E+00
rms(prec ) = 0.40815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
6.1310 2.4119 2.4119 0.9340 1.1253 1.1253 1.0318 0.6587 0.5644 0.5644
0.5758 0.5061 0.3059 0.3059 0.2257 0.0410 0.0537 0.0501 0.0016 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12512.17407772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.30006307
PAW double counting = 13160.32188364 -12601.67495664
entropy T*S EENTRO = 0.02537205
eigenvalues EBANDS = -760.03706586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.14504039 eV
energy without entropy = -170.17041244 energy(sigma->0) = -170.15349774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.1177673E+01 (-0.1253464E+00)
number of electron 136.0000022 magnetization 0.5748586
augmentation part -6.9170633 magnetization 0.5580458
Broyden mixing:
rms(total) = 0.39603E+00 rms(broyden)= 0.39601E+00
rms(prec ) = 0.40169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
6.3237 2.4422 2.4422 1.4099 1.1131 1.1131 0.8573 0.8573 0.6120 0.5956
0.5956 0.4808 0.3636 0.3636 0.2257 0.0537 0.0410 0.0501 0.0293 0.0016
0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12512.18261571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25102540
PAW double counting = 13161.43292690 -12602.76385439
entropy T*S EENTRO = 0.02537132
eigenvalues EBANDS = -761.27738295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.32271303 eV
energy without entropy = -171.34808435 energy(sigma->0) = -171.33117013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) :-0.6342097E+03 (-0.5864930E+03)
number of electron 136.0000044 magnetization 0.5679697
augmentation part -6.7789339 magnetization 0.8996252
Broyden mixing:
rms(total) = 0.90299E+01 rms(broyden)= 0.89747E+01
rms(prec ) = 0.92188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
6.3237 2.4428 2.4428 1.4118 1.1128 1.1128 0.8574 0.8574 0.6120 0.5953
0.5953 0.4817 0.3637 0.3637 0.2257 0.0537 0.0410 0.0501 0.0293 0.0282
0.0016 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12511.77844229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24873236
PAW double counting = 13177.79434674 -12617.63347657
entropy T*S EENTRO = -0.00023375
eigenvalues EBANDS = -1397.35977931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.53245032 eV
energy without entropy = -805.53221657 energy(sigma->0) = -805.53237241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.6445795E+03 (-0.7501933E+03)
number of electron 136.0000025 magnetization 0.8062477
augmentation part -6.9033551 magnetization -0.0624911
Broyden mixing:
rms(total) = 0.99914E+00 rms(broyden)= 0.61035E+00
rms(prec ) = 0.63538E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
6.2600 2.4584 2.4584 0.9375 0.9953 0.9953 0.9448 0.9448 0.6511 0.5750
0.5750 0.3891 0.3891 0.3873 0.2257 0.0410 0.0537 0.0464 0.0501 0.0644
0.0282 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12511.60922952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.69514349
PAW double counting = 13155.41325961 -12599.49363731
entropy T*S EENTRO = -0.02183443
eigenvalues EBANDS = -752.24023242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.95295034 eV
energy without entropy = -160.93111591 energy(sigma->0) = -160.94567220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.1783134E+03 (-0.1522716E+03)
number of electron 136.0000158 magnetization 0.8340538
augmentation part -6.8603474 magnetization 2.4470003
Broyden mixing:
rms(total) = 0.67351E+01 rms(broyden)= 0.66905E+01
rms(prec ) = 0.69511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
6.2991 2.4879 2.4879 0.8359 0.9983 0.9983 0.9684 0.8644 0.6799 0.5336
0.5336 0.4869 0.3787 0.3787 0.2257 0.0537 0.0410 0.1100 0.0501 0.0399
0.0399 0.0282 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12509.47404929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12047290
PAW double counting = 13072.97007494 -12514.13586511
entropy T*S EENTRO = -0.01469249
eigenvalues EBANDS = -932.18523025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.26636788 eV
energy without entropy = -339.25167539 energy(sigma->0) = -339.26147038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1737704E+03 (-0.3556856E+03)
number of electron 136.0000023 magnetization 0.6840197
augmentation part -6.9093847 magnetization 0.6543609
Broyden mixing:
rms(total) = 0.84531E+00 rms(broyden)= 0.33786E+00
rms(prec ) = 0.34247E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
6.2754 2.5161 2.5161 1.0657 1.0657 0.8927 0.8927 0.5729 0.5729 0.6348
0.5659 0.5659 0.5109 0.2257 0.2945 0.2945 0.0537 0.0410 0.0965 0.0965
0.0501 0.0282 0.0117 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12509.86098765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.04982497
PAW double counting = 13083.90740064 -12525.20868667
entropy T*S EENTRO = 0.02398912
eigenvalues EBANDS = -761.00171248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.49595479 eV
energy without entropy = -165.51994392 energy(sigma->0) = -165.50395117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.5122120E+03 (-0.4487449E+03)
number of electron 136.0000139 magnetization 0.6610644
augmentation part -6.8596525 magnetization 3.2352297
Broyden mixing:
rms(total) = 0.91166E+01 rms(broyden)= 0.89396E+01
rms(prec ) = 0.98626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
6.2797 2.5196 2.5196 1.0806 1.0806 0.8810 0.8810 0.6120 0.6120 0.6390
0.5713 0.5713 0.4883 0.2257 0.2918 0.2918 0.0537 0.0410 0.0929 0.0929
0.0501 0.0282 0.0131 0.0086 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.79875903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14287176
PAW double counting = 13171.17756243 -12607.83360163
entropy T*S EENTRO = -0.03001571
eigenvalues EBANDS = -1275.77415348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -677.70797196 eV
energy without entropy = -677.67795625 energy(sigma->0) = -677.69796673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.5236224E+03 (-0.9264729E+03)
number of electron 136.0002034 magnetization 0.5262658
augmentation part -6.8083989 magnetization 0.4111898
Broyden mixing:
rms(total) = 0.17685E+01 rms(broyden)= 0.97440E+00
rms(prec ) = 0.98010E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
6.2915 2.5262 2.5262 1.0822 1.0822 0.8788 0.8788 0.6326 0.6326 0.6475
0.5699 0.5699 0.4934 0.2930 0.2930 0.2257 0.0894 0.0894 0.0537 0.0410
0.0501 0.0347 0.0282 0.0107 0.0040 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12509.58178598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.49448644
PAW double counting = 13167.26354257 -12608.62361830
entropy T*S EENTRO = 0.02545979
eigenvalues EBANDS = -753.36855179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.08557293 eV
energy without entropy = -154.11103273 energy(sigma->0) = -154.09405953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.1558535E+02 (-0.8342391E+01)
number of electron 136.0000073 magnetization 0.5423450
augmentation part -6.9107833 magnetization 0.5176544
Broyden mixing:
rms(total) = 0.47180E+00 rms(broyden)= 0.36777E+00
rms(prec ) = 0.37420E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
6.2444 2.6233 2.6233 1.1580 1.1580 1.0241 1.0241 0.9083 0.9083 0.6375
0.5269 0.5269 0.5255 0.3497 0.3497 0.2257 0.2427 0.0809 0.0809 0.0537
0.0410 0.1241 0.0501 0.0282 0.0110 0.0049 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12509.26456459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.80340522
PAW double counting = 13223.04709681 -12664.51421691
entropy T*S EENTRO = 0.02465269
eigenvalues EBANDS = -762.85435618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.67092618 eV
energy without entropy = -169.69557887 energy(sigma->0) = -169.67914374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.4910231E+01 (-0.1372881E+01)
number of electron 136.0000018 magnetization 0.6065679
augmentation part -6.9073842 magnetization 0.5859865
Broyden mixing:
rms(total) = 0.61252E+00 rms(broyden)= 0.60865E+00
rms(prec ) = 0.61882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
6.3339 2.6131 2.6131 0.8423 1.0996 1.0996 0.8776 0.8776 0.8914 0.8914
0.6243 0.5822 0.5822 0.5468 0.3832 0.2903 0.2903 0.2257 0.0537 0.0410
0.0808 0.0808 0.1055 0.0501 0.0282 0.0110 0.0049 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.31777951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40630621
PAW double counting = 13230.48130464 -12673.19835669
entropy T*S EENTRO = 0.02430031
eigenvalues EBANDS = -766.85818692
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.58115716 eV
energy without entropy = -174.60545747 energy(sigma->0) = -174.58925726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.5835560E+01 (-0.3170540E+01)
number of electron 136.0000025 magnetization 0.5835181
augmentation part -6.9263184 magnetization 0.5897208
Broyden mixing:
rms(total) = 0.47584E+00 rms(broyden)= 0.47560E+00
rms(prec ) = 0.49463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
6.3235 2.6259 2.6259 1.1031 1.1031 0.8719 0.8719 0.8871 0.8871 0.5755
0.5755 0.6164 0.5561 0.3327 0.3708 0.2897 0.2897 0.2257 0.1660 0.0808
0.0808 0.0537 0.0410 0.1054 0.0501 0.0282 0.0110 0.0049 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.53383745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43935173
PAW double counting = 13247.04933693 -12689.69880234
entropy T*S EENTRO = 0.02829159
eigenvalues EBANDS = -760.84510185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.74559764 eV
energy without entropy = -168.77388923 energy(sigma->0) = -168.75502817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.3680836E+01 (-0.1737854E+01)
number of electron 136.0000021 magnetization 0.4251337
augmentation part -6.9167012 magnetization 0.4162835
Broyden mixing:
rms(total) = 0.35957E+00 rms(broyden)= 0.35943E+00
rms(prec ) = 0.36336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
6.4154 2.8182 2.8182 0.9824 0.9824 1.1749 1.1749 0.8342 0.8342 0.7798
0.7798 0.6065 0.5541 0.5457 0.5457 0.2608 0.2608 0.2257 0.2366 0.1865
0.0808 0.0808 0.0410 0.0537 0.1036 0.0501 0.0282 0.0110 0.0049 0.0023
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.63429870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42919492
PAW double counting = 13228.26758081 -12670.56881010
entropy T*S EENTRO = 0.02419068
eigenvalues EBANDS = -764.77976829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.42643332 eV
energy without entropy = -172.45062399 energy(sigma->0) = -172.43449687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1129435E+04 (-0.1071976E+04)
number of electron 135.9993963 magnetization 0.4416430
augmentation part -6.7790619 magnetization 0.4069840
Broyden mixing:
rms(total) = 0.90946E+01 rms(broyden)= 0.90372E+01
rms(prec ) = 0.92715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
6.4173 2.8277 2.8277 1.1716 1.1716 0.9641 0.9641 0.8460 0.8460 0.7756
0.7756 0.6114 0.5519 0.5462 0.5462 0.2606 0.2606 0.2257 0.2641 0.1675
0.0808 0.0808 0.0537 0.0410 0.1035 0.0501 0.0282 0.0110 0.0088 0.0049
0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12507.40879658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46963699
PAW double counting = 13189.13100050 -12631.57338669
entropy T*S EENTRO = 0.01191744
eigenvalues EBANDS = -1895.24649576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1301.86153086 eV
energy without entropy = -1301.87344831 energy(sigma->0) = -1301.86550334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.1136283E+04 (-0.4341975E+03)
number of electron 136.0003272 magnetization 0.5627860
augmentation part -6.8862561 magnetization -0.0155140
Broyden mixing:
rms(total) = 0.90264E+00 rms(broyden)= 0.38452E+00
rms(prec ) = 0.38888E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
6.4009 2.8456 2.8456 1.0660 1.0660 1.1984 1.1984 0.8202 0.8202 0.7564
0.7564 0.6279 0.5487 0.5481 0.5481 0.2982 0.2665 0.2665 0.2257 0.0808
0.0808 0.0410 0.0537 0.1102 0.0824 0.0824 0.0781 0.0501 0.0282 0.0110
0.0049 0.0023 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12507.76453865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85178021
PAW double counting = 13202.14964548 -12644.39784096
entropy T*S EENTRO = -0.00571092
eigenvalues EBANDS = -762.40186208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.57822012 eV
energy without entropy = -165.57250920 energy(sigma->0) = -165.57631648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.7126009E+03 (-0.5740059E+03)
number of electron 137.2103295 magnetization 0.5662983
augmentation part -6.8882176 magnetization 2.4157337
Broyden mixing:
rms(total) = 0.81536E+01 rms(broyden)= 0.80790E+01
rms(prec ) = 0.83815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
6.4079 2.8496 2.8496 1.0681 1.0681 1.2022 1.2022 0.8163 0.8163 0.7516
0.7516 0.6300 0.5476 0.5541 0.5541 0.2968 0.2672 0.2672 0.2257 0.0808
0.0808 0.1039 0.1039 0.1070 0.0410 0.0537 0.0208 0.0501 0.0282 0.0110
0.0049 0.0023 0.0016 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12507.19154219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21039436
PAW double counting = 13181.71277360 -12624.31736893
entropy T*S EENTRO = -0.00247657
eigenvalues EBANDS = -1471.86398709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -878.17912833 eV
energy without entropy = -878.17665176 energy(sigma->0) = -878.17830280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.7125272E+03 (-0.4791447E+03)
number of electron 136.2470934 magnetization 0.2050246
augmentation part -6.9009139 magnetization 0.3868367
Broyden mixing:
rms(total) = 0.10985E+01 rms(broyden)= 0.36299E+00
rms(prec ) = 0.36644E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
6.4349 2.8887 2.8887 1.1364 1.1364 1.2125 1.2125 0.8321 0.8321 0.7412
0.7412 0.6353 0.5351 0.5132 0.5132 0.3028 0.3028 0.3071 0.3071 0.2257
0.1765 0.1765 0.0808 0.0808 0.0537 0.1045 0.0410 0.0501 0.0400 0.0282
0.0023 0.0016 0.0049 0.0110 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12507.76798372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.22280623
PAW double counting = 13176.98778869 -12619.11933533
entropy T*S EENTRO = 0.02049392
eigenvalues EBANDS = -765.24395785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.65193331 eV
energy without entropy = -165.67242722 energy(sigma->0) = -165.65876461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1000596E+05 (-0.8807715E+04)
number of electron 140.6280095 magnetization 0.1907498
augmentation part -6.9845277 magnetization 8.0406662
Broyden mixing:
rms(total) = 0.11662E+02 rms(broyden)= 0.11393E+02
rms(prec ) = 0.12267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
6.4356 2.8885 2.8885 1.1359 1.1359 1.2132 1.2132 0.8316 0.8316 0.7413
0.7413 0.6355 0.5351 0.5129 0.5129 0.3029 0.3029 0.3071 0.3071 0.2257
0.1765 0.1765 0.0808 0.0808 0.0537 0.1045 0.0410 0.0501 0.0400 0.0282
0.0110 0.0092 0.0049 0.0023 0.0016 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12506.19981186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79866351
PAW double counting = 13232.74480041 -12639.80780243
entropy T*S EENTRO = -0.03781159
eigenvalues EBANDS = -10802.20526529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10171.61068706 eV
energy without entropy = -10171.57287548 energy(sigma->0) = -10171.59808320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.2382309E+04 (-0.1000179E+04)
number of electron 142.3777958 magnetization 0.1883183
augmentation part -7.2223242 magnetization 4.5674429
Broyden mixing:
rms(total) = 0.11459E+02 rms(broyden)= 0.11404E+02
rms(prec ) = 0.12144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
6.4361 2.8891 2.8891 1.1351 1.1351 1.2129 1.2129 0.8318 0.8318 0.7410
0.7410 0.6359 0.5351 0.5131 0.5131 0.3024 0.3024 0.3070 0.3070 0.2257
0.1767 0.1767 0.0808 0.0808 0.0537 0.1045 0.0410 0.0501 0.0400 0.0282
0.0092 0.0049 0.0023 0.0016 0.0009 0.0009 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12508.61677383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.69906431
PAW double counting = 13226.29556457 -12646.36797397
entropy T*S EENTRO = 0.02400319
eigenvalues EBANDS = -8418.63138867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7789.30176581 eV
energy without entropy = -7789.32576899 energy(sigma->0) = -7789.30976687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.7533891E+04 (-0.6899902E+04)
number of electron 141.2174252 magnetization -0.3736102
augmentation part -7.0995071 magnetization 6.4288520
Broyden mixing:
rms(total) = 0.30187E+01 rms(broyden)= 0.14717E+01
rms(prec ) = 0.16218E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
6.4673 2.8938 2.8938 1.1376 1.1376 1.2291 1.2291 0.8174 0.8174 0.7379
0.7379 0.6376 0.5359 0.5154 0.5154 0.3029 0.3029 0.3030 0.3030 0.2257
0.1787 0.1787 0.0808 0.0808 0.0537 0.1045 0.0410 0.0501 0.0396 0.0282
0.0169 0.0110 0.0086 0.0049 0.0023 0.0016 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12509.76642631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.03492021
PAW double counting = 13215.49643828 -12670.51079792
entropy T*S EENTRO = -0.00462542
eigenvalues EBANDS = -854.28428353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.41074790 eV
energy without entropy = -255.40612248 energy(sigma->0) = -255.40920609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.4672572E+02 (-0.9610673E+01)
number of electron 140.3787038 magnetization -0.7359412
augmentation part -7.1087783 magnetization 6.7466491
Broyden mixing:
rms(total) = 0.10817E+01 rms(broyden)= 0.93875E+00
rms(prec ) = 0.10277E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
6.4966 2.8910 2.8910 1.1368 1.1368 1.2447 1.2447 0.8126 0.8126 0.7313
0.7313 0.6355 0.5353 0.5176 0.5176 0.3002 0.3002 0.3013 0.3013 0.2257
0.1802 0.1802 0.0808 0.0808 0.1045 0.0537 0.0414 0.0414 0.0410 0.0501
0.0401 0.0282 0.0110 0.0090 0.0023 0.0016 0.0049 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12510.99649696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.33436182
PAW double counting = 13322.67856578 -12765.03267574
entropy T*S EENTRO = -0.01419876
eigenvalues EBANDS = -901.13117123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -302.13647152 eV
energy without entropy = -302.12227276 energy(sigma->0) = -302.13173860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.9626046E+02 ( 0.4820179E+01)
number of electron 138.9075535 magnetization -0.8524837
augmentation part -7.1081927 magnetization 6.2572006
Broyden mixing:
rms(total) = 0.83331E+00 rms(broyden)= 0.82526E+00
rms(prec ) = 0.88737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
6.5037 2.8929 2.8929 1.1351 1.1351 1.2455 1.2455 0.8145 0.8145 0.7307
0.7307 0.6347 0.5341 0.5166 0.5166 0.3009 0.3009 0.3023 0.3023 0.2257
0.1796 0.1796 0.0808 0.0808 0.0656 0.0656 0.1045 0.0537 0.0410 0.0501
0.0426 0.0426 0.0282 0.0110 0.0090 0.0049 0.0023 0.0016 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.59154178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.74085805
PAW double counting = 13355.47260123 -12798.13988801
entropy T*S EENTRO = -0.02276023
eigenvalues EBANDS = -991.06835235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.39693196 eV
energy without entropy = -398.37417174 energy(sigma->0) = -398.38934522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.2085977E+04 ( 0.4416764E+00)
number of electron 138.4757617 magnetization -0.9115156
augmentation part -7.0872199 magnetization 7.2853713
Broyden mixing:
rms(total) = 0.12680E+01 rms(broyden)= 0.12677E+01
rms(prec ) = 0.12957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
6.5110 2.8958 2.8958 1.2493 1.2493 1.1290 1.1290 0.8218 0.8218 0.7258
0.7258 0.6347 0.5337 0.5185 0.5185 0.2966 0.2966 0.3021 0.3021 0.2257
0.1802 0.1802 0.0808 0.0808 0.0803 0.0803 0.1045 0.0537 0.0410 0.0501
0.0412 0.0412 0.0400 0.0282 0.0110 0.0090 0.0023 0.0016 0.0015 0.0015
0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.31495985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.18689635
PAW double counting = 13353.74282491 -12796.35072778
entropy T*S EENTRO = -0.02216744
eigenvalues EBANDS = -3074.93579494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2484.37385423 eV
energy without entropy = -2484.35168679 energy(sigma->0) = -2484.36646508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.1076864E+04 (-0.1578509E+02)
number of electron 138.2276884 magnetization -0.9072568
augmentation part -7.2452129 magnetization 7.2161505
Broyden mixing:
rms(total) = 0.14468E+01 rms(broyden)= 0.14467E+01
rms(prec ) = 0.14845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5929
6.5108 2.8961 2.8961 1.2492 1.2492 1.1289 1.1289 0.8223 0.8223 0.7256
0.7256 0.6347 0.5338 0.5186 0.5186 0.2963 0.2963 0.3020 0.3020 0.2257
0.1803 0.1803 0.0808 0.0808 0.0809 0.0809 0.1045 0.0537 0.0410 0.0501
0.0409 0.0409 0.0400 0.0282 0.0110 0.0023 0.0016 0.0049 0.0023 0.0015
0.0015 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.08087683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85358183
PAW double counting = 13361.25983262 -12804.00415277
entropy T*S EENTRO = -0.01368775
eigenvalues EBANDS = -1997.51130479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1407.50990413 eV
energy without entropy = -1407.49621639 energy(sigma->0) = -1407.50534155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.6453761E+03 (-0.5239161E+02)
number of electron 137.5965229 magnetization -0.9586307
augmentation part -7.3261169 magnetization 6.8463577
Broyden mixing:
rms(total) = 0.51922E+01 rms(broyden)= 0.51922E+01
rms(prec ) = 0.52039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
6.5075 2.8974 2.8974 1.2479 1.2479 1.1290 1.1290 0.8236 0.8236 0.7258
0.7258 0.6354 0.5340 0.5179 0.5179 0.2964 0.2964 0.3022 0.3022 0.2257
0.1801 0.1801 0.0808 0.0808 0.0802 0.0802 0.1045 0.0537 0.0501 0.0410
0.0403 0.0403 0.0400 0.0282 0.0110 0.0090 0.0063 0.0049 0.0032 0.0023
0.0016 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.15860395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.23453806
PAW double counting = 13358.30534157 -12800.72531477
entropy T*S EENTRO = -0.01457285
eigenvalues EBANDS = -1351.99997196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -762.13379281 eV
energy without entropy = -762.11921995 energy(sigma->0) = -762.12893519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.8308245E+04 (-0.6301379E+02)
number of electron 137.0736232 magnetization -1.0616136
augmentation part -7.3390910 magnetization 4.5859032
Broyden mixing:
rms(total) = 0.66540E+01 rms(broyden)= 0.66540E+01
rms(prec ) = 0.66732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
6.5257 2.8970 2.8970 1.2564 1.2564 1.1272 1.1272 0.8192 0.8192 0.7233
0.7233 0.6349 0.5328 0.5194 0.5194 0.2968 0.2968 0.3013 0.3013 0.2257
0.1811 0.1811 0.0808 0.0808 0.0833 0.0833 0.1045 0.0537 0.0410 0.0501
0.0436 0.0436 0.0401 0.0282 0.0080 0.0080 0.0110 0.0090 0.0049 0.0015
0.0015 0.0039 0.0016 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12514.70298402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.17852613
PAW double counting = 13354.25168045 -12796.31424327
entropy T*S EENTRO = -0.01940037
eigenvalues EBANDS = -9659.10893591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9070.37854205 eV
energy without entropy = -9070.35914167 energy(sigma->0) = -9070.37207526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.1342580E+08 (-0.1581506E+07)
number of electron 144.4164742 magnetization -0.9181749
augmentation part -7.3018387 magnetization 11.7780701
Broyden mixing:
rms(total) = 0.35783E+02 rms(broyden)= 0.35472E+02
rms(prec ) = 0.36114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
6.2790 2.4783 2.2106 0.9518 0.9518 0.7919 0.7919 0.6746 0.6746 0.5911
0.5911 0.5415 0.3445 0.3273 0.3273 0.2581 0.2581 0.1682 0.1682 0.0986
0.0811 0.0811 0.0690 0.0690 0.0600 0.0309 0.0309 0.0335 0.0306 0.0100
0.0090 0.0090 0.0068 0.0052 0.0025 0.0021 0.0021 0.0019 0.0019 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12515.23472968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91235919
PAW double counting = 13371.01069830 -12813.38967449
entropy T*S EENTRO = -0.01136816
eigenvalues EBANDS = -13435460.18808299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13434873.03164900 eV
energy without entropy =-13434873.02028084 energy(sigma->0) =-13434873.02785961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.1343003E+08 (-0.4423737E+04)
number of electron 141.6473571 magnetization -0.6981484
augmentation part -7.3490662 magnetization 2.0854484
Broyden mixing:
rms(total) = 0.79793E+01 rms(broyden)= 0.70335E+01
rms(prec ) = 0.70398E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4885
6.2782 2.4544 2.2420 0.9549 0.9549 0.7937 0.7937 0.6718 0.6718 0.5917
0.5917 0.5382 0.3455 0.3239 0.3239 0.2582 0.2582 0.1622 0.1622 0.0799
0.0799 0.0699 0.0699 0.0937 0.0781 0.0323 0.0323 0.0344 0.0307 0.0087
0.0087 0.0075 0.0074 0.0045 0.0045 0.0039 0.0039 0.0022 0.0022 0.0004
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12526.94615666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.61813800
PAW double counting = 13210.35711809 -12652.03920768
entropy T*S EENTRO = -0.01911754
eigenvalues EBANDS = -5450.46178222
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4840.03341680 eV
energy without entropy = -4840.01429926 energy(sigma->0) = -4840.02704428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.2370638E+05 (-0.1578734E+04)
number of electron 140.7888259 magnetization -0.7017256
augmentation part -6.7889622 magnetization 8.3182953
Broyden mixing:
rms(total) = 0.20849E+02 rms(broyden)= 0.20812E+02
rms(prec ) = 0.21015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
6.2778 2.3480 2.3480 0.9524 0.9524 0.7939 0.7939 0.6736 0.6736 0.5911
0.5911 0.5368 0.3455 0.3241 0.3241 0.2575 0.2575 0.1644 0.1644 0.0948
0.0812 0.0812 0.0691 0.0691 0.0741 0.0315 0.0315 0.0337 0.0303 0.0119
0.0102 0.0102 0.0080 0.0080 0.0084 0.0029 0.0029 0.0033 0.0014 0.0014
0.0011 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12521.12140867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.12515771
PAW double counting = 13214.67126517 -12656.55548715
entropy T*S EENTRO = -0.02031066
eigenvalues EBANDS = -29138.95942107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28546.41665288 eV
energy without entropy = -28546.39634222 energy(sigma->0) = -28546.40988266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.2695641E+05 (-0.3413498E+03)
number of electron 143.9142030 magnetization -1.1041337
augmentation part -7.7933772 magnetization 9.2250307
Broyden mixing:
rms(total) = 0.35409E+01 rms(broyden)= 0.34418E+01
rms(prec ) = 0.35344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4678
6.3089 2.3430 2.3430 0.9522 0.9522 0.7918 0.7918 0.6751 0.6751 0.5852
0.5852 0.5407 0.3402 0.3402 0.3343 0.2536 0.2536 0.1601 0.1601 0.0829
0.0829 0.0937 0.0610 0.0610 0.0649 0.0404 0.0404 0.0350 0.0350 0.0296
0.0287 0.0287 0.0091 0.0066 0.0067 0.0067 0.0034 0.0033 0.0022 0.0022
0.0012 0.0012 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12522.83798255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.91778955
PAW double counting = 13219.08701406 -12661.18842975
entropy T*S EENTRO = -0.00905205
eigenvalues EBANDS = -2181.83191596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1590.00428859 eV
energy without entropy = -1589.99523653 energy(sigma->0) = -1590.00127123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.4636689E+05 (-0.1304773E+05)
number of electron 141.5889190 magnetization -1.0693737
augmentation part -7.6914493 magnetization 12.4885509
Broyden mixing:
rms(total) = 0.36631E+02 rms(broyden)= 0.36631E+02
rms(prec ) = 0.36633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
6.3141 2.3435 2.3435 0.9534 0.9534 0.7919 0.7919 0.6743 0.6743 0.5855
0.5855 0.5407 0.3413 0.3413 0.3329 0.2538 0.2538 0.1605 0.1605 0.0805
0.0805 0.0942 0.0614 0.0614 0.0655 0.0425 0.0425 0.0349 0.0349 0.0328
0.0255 0.0255 0.0095 0.0065 0.0069 0.0069 0.0054 0.0034 0.0023 0.0023
0.0030 0.0004 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12538.53083017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.26411731
PAW double counting = 13200.74559478 -12642.71647367
entropy T*S EENTRO = 0.00008148
eigenvalues EBANDS = -48533.82311599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47956.89499367 eV
energy without entropy = -47956.89507515 energy(sigma->0) = -47956.89502083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.3052809E+05 (-0.1370394E+05)
number of electron 138.7544274 magnetization 0.1125878
augmentation part -7.7944739 magnetization 8.2785456
Broyden mixing:
rms(total) = 0.15149E+02 rms(broyden)= 0.15149E+02
rms(prec ) = 0.15154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2953
2.8023 1.6009 1.0045 1.0045 0.7179 0.7179 0.6316 0.5177 0.4822 0.4822
0.3896 0.2514 0.2514 0.1324 0.1098 0.1098 0.1059 0.0702 0.0702 0.0406
0.0406 0.0425 0.0425 0.0400 0.0400 0.0348 0.0245 0.0098 0.0098 0.0067
0.0067 0.0068 0.0032 0.0009 0.0009 0.0009 0.0015 0.0022 0.0022 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12538.11662690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.09325515
PAW double counting = 13192.61615102 -12634.75115761
entropy T*S EENTRO = -0.02869069
eigenvalues EBANDS = -79057.30285553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78484.98256764 eV
energy without entropy = -78484.95387695 energy(sigma->0) = -78484.97300408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) : 0.1196053E+05 (-0.3593560E+05)
number of electron 138.0936637 magnetization 0.1175520
augmentation part -7.5867910 magnetization 6.3035764
Broyden mixing:
rms(total) = 0.21795E+02 rms(broyden)= 0.21795E+02
rms(prec ) = 0.21802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
2.8059 1.6011 1.0041 1.0041 0.7171 0.7171 0.6301 0.5230 0.4792 0.4792
0.3906 0.2513 0.2513 0.1310 0.1130 0.1130 0.1007 0.0714 0.0714 0.0405
0.0405 0.0417 0.0417 0.0395 0.0395 0.0347 0.0226 0.0100 0.0100 0.0069
0.0069 0.0068 0.0033 0.0031 0.0031 0.0016 0.0011 0.0011 0.0012 0.0002
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12538.42712916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.92916034
PAW double counting = 13124.98171412 -12566.71482170
entropy T*S EENTRO = -0.00945296
eigenvalues EBANDS = -67092.04638411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66524.45136693 eV
energy without entropy = -66524.44191397 energy(sigma->0) = -66524.44821594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.3552657E+05 (-0.3051037E+04)
number of electron 137.7427549 magnetization 0.1924462
augmentation part -7.8213974 magnetization 4.9616238
Broyden mixing:
rms(total) = 0.12067E+02 rms(broyden)= 0.12066E+02
rms(prec ) = 0.12072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2811
2.8058 1.6019 1.0041 1.0041 0.7198 0.7198 0.6294 0.5258 0.4788 0.4788
0.3896 0.2517 0.2517 0.1288 0.1092 0.1092 0.1078 0.0663 0.0663 0.0378
0.0378 0.0413 0.0413 0.0392 0.0392 0.0348 0.0241 0.0099 0.0099 0.0070
0.0070 0.0066 0.0036 0.0036 0.0035 0.0035 0.0014 0.0014 0.0006 0.0016
0.0016 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12538.75207758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.93224492
PAW double counting = 13124.88220556 -12566.61948999
entropy T*S EENTRO = -0.00787687
eigenvalues EBANDS = -31564.14164146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30997.87725806 eV
energy without entropy = -30997.86938119 energy(sigma->0) = -30997.87463244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1716967E+05 (-0.1179311E+05)
number of electron 136.8666883 magnetization 0.2027853
augmentation part -8.3723514 magnetization 4.4471200
Broyden mixing:
rms(total) = 0.40556E+02 rms(broyden)= 0.40556E+02
rms(prec ) = 0.40558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2745
2.8044 1.5994 1.0039 1.0039 0.7202 0.7202 0.6301 0.5214 0.4787 0.4787
0.3908 0.2512 0.2512 0.1301 0.1089 0.1087 0.1087 0.0660 0.0660 0.0380
0.0380 0.0416 0.0416 0.0383 0.0383 0.0348 0.0238 0.0104 0.0104 0.0068
0.0068 0.0062 0.0057 0.0038 0.0038 0.0022 0.0022 0.0016 0.0016 0.0016
0.0013 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12539.25460487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.44004041
PAW double counting = 13127.34244046 -12569.03718936
entropy T*S EENTRO = -0.01493465
eigenvalues EBANDS = -14393.49659018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13828.20705179 eV
energy without entropy = -13828.19211714 energy(sigma->0) = -13828.20207357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.2060781E+07 (-0.1279393E+07)
number of electron 135.4045770 magnetization 0.1584092
augmentation part -7.2841471 magnetization 3.0892749
Broyden mixing:
rms(total) = 0.35895E+02 rms(broyden)= 0.35895E+02
rms(prec ) = 0.35914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2690
2.8170 1.6000 1.0048 1.0048 0.7204 0.7204 0.6301 0.5210 0.4787 0.4787
0.3929 0.2524 0.2524 0.1348 0.1126 0.1126 0.1008 0.0659 0.0659 0.0387
0.0387 0.0426 0.0426 0.0383 0.0383 0.0348 0.0236 0.0115 0.0115 0.0061
0.0068 0.0068 0.0065 0.0036 0.0036 0.0030 0.0030 0.0024 0.0017 0.0017
0.0021 0.0016 0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12539.26128453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.67427284
PAW double counting = 13126.96239847 -12568.64505183
entropy T*S EENTRO = -0.01674215
eigenvalues EBANDS = -2075173.43152435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2074609.37261001 eV
energy without entropy = -2074609.35586786 energy(sigma->0) = -2074609.36702930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.2073387E+07 (-0.2432390E+03)
number of electron 139.8779012 magnetization 0.2905537
augmentation part -8.6207814 magnetization 6.3357617
Broyden mixing:
rms(total) = 0.60941E+01 rms(broyden)= 0.60930E+01
rms(prec ) = 0.61329E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1248
0.6421 0.6421 0.5565 0.5565 0.5450 0.4447 0.3054 0.3054 0.1269 0.1221
0.1221 0.0738 0.0738 0.0896 0.0406 0.0406 0.0368 0.0368 0.0362 0.0362
0.0369 0.0369 0.0119 0.0119 0.0112 0.0112 0.0056 0.0056 0.0061 0.0039
0.0030 0.0030 0.0030 0.0029 0.0029 0.0012 0.0012 0.0011 0.0011 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.60607952
-Hartree energ DENC = -12538.90528155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59403821
PAW double counting = 13134.69930503 -12576.37748091
entropy T*S EENTRO = 0.00496357
eigenvalues EBANDS = -1785.20185538
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1222.68052024 eV
energy without entropy = -1222.68548381 energy(sigma->0) = -1222.68217476
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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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