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 2024.01.15 21:05:44
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = vinyl-trimethoxy-silane break OCH3
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: vinyl-trimethoxy-silane break OCH3
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 0.215 0.493 0.535- 19 1.83 21 1.83 2 1.87
2 0.217 0.560 0.470- 7 1.09 3 1.41 1 1.87
3 0.240 0.621 0.482- 8 1.09 9 1.10 2 1.41
4 0.156 0.396 0.569- 10 1.09 12 1.09 11 1.09 19 1.50
5 0.820 0.510 0.485- 13 1.09 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.202 0.552 0.421- 2 1.09
8 0.234 0.664 0.451- 3 1.09
9 0.262 0.624 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.854 0.493 0.485- 5 1.09
14 0.812 0.535 0.438- 5 1.09
15 0.814 0.545 0.526- 5 1.09
16 0.105 0.569 0.512- 6 1.09
17 0.151 0.587 0.564- 6 1.09
18 0.155 0.601 0.477- 6 1.09
19 0.199 0.405 0.532- 4 1.50 1 1.83
20 0.789 0.451 0.493- 5 1.49
21 0.157 0.499 0.506- 6 1.50 1 1.83
LATTYP: Found a simple tetragonal cell.
ALAT = 20.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 20.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 12000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
position of ions in fractional coordinates (direct lattice)
0.214909100 0.493046830 0.535064420
0.217246320 0.560099210 0.469943830
0.240147630 0.620632110 0.482388190
0.155854380 0.395992430 0.568504590
0.819511250 0.510013050 0.485085270
0.140824030 0.568630700 0.515392100
0.202214610 0.552041060 0.420829630
0.233663000 0.664481020 0.451362310
0.262040390 0.624282650 0.526500710
0.156158060 0.348925690 0.595851120
0.151512490 0.437314200 0.603576650
0.128371560 0.395933360 0.532799540
0.853990890 0.493125490 0.485240300
0.812230140 0.535008510 0.437973540
0.814248660 0.544777650 0.526331800
0.104619360 0.569478150 0.512185330
0.151247060 0.586593200 0.564363880
0.154862510 0.600815970 0.476653850
0.199290480 0.404589580 0.531877670
0.789061020 0.451436630 0.493211490
0.157114010 0.498587650 0.505912900
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1373 max aug-charges IRDMAX= 4213
dimension x,y,z NGX = 150 NGY = 98 NGZ = 98
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 196
support grid NGXF= 300 NGYF= 196 NGZF= 196
ions per type = 1 5 12 3
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 16.29 a.u.
SYSTEM = vinyl-trimethoxy-silane break OCH3
POSCAR = vinyl-trimethoxy-silane break OCH3
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. 48.92 32.61 32.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.206E-25a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 54.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 571.43 3856.19
Fermi-wavevector in a.u.,A,eV,Ry = 0.270279 0.510753 0.993916 0.073051
Thomas-Fermi vector in A = 1.108562
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 25
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 : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21490910 0.49304683 0.53506442
0.21724632 0.56009921 0.46994383
0.24014763 0.62063211 0.48238819
0.15585438 0.39599243 0.56850459
0.81951125 0.51001305 0.48508527
0.14082403 0.56863070 0.51539210
0.20221461 0.55204106 0.42082963
0.23366300 0.66448102 0.45136231
0.26204039 0.62428265 0.52650071
0.15615806 0.34892569 0.59585112
0.15151249 0.43731420 0.60357665
0.12837156 0.39593336 0.53279954
0.85399089 0.49312549 0.48524030
0.81223014 0.53500851 0.43797354
0.81424866 0.54477765 0.52633180
0.10461936 0.56947815 0.51218533
0.15124706 0.58659320 0.56436388
0.15486251 0.60081597 0.47665385
0.19929048 0.40458958 0.53187767
0.78906102 0.45143663 0.49321149
0.15711401 0.49858765 0.50591290
position of ions in cartesian coordinates (Angst):
6.44727300 9.86093660 10.70128840
6.51738960 11.20198420 9.39887660
7.20442890 12.41264220 9.64776380
4.67563140 7.91984860 11.37009180
24.58533750 10.20026100 9.70170540
4.22472090 11.37261400 10.30784200
6.06643830 11.04082120 8.41659260
7.00989000 13.28962040 9.02724620
7.86121170 12.48565300 10.53001420
4.68474180 6.97851380 11.91702240
4.54537470 8.74628400 12.07153300
3.85114680 7.91866720 10.65599080
25.61972670 9.86250980 9.70480600
24.36690420 10.70017020 8.75947080
24.42745980 10.89555300 10.52663600
3.13858080 11.38956300 10.24370660
4.53741180 11.73186400 11.28727760
4.64587530 12.01631940 9.53307700
5.97871440 8.09179160 10.63755340
23.67183060 9.02873260 9.86422980
4.71342030 9.97175300 10.11825800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 217789
maximum and minimum number of plane-waves per node : 217789 217789
maximum number of plane-waves: 217789
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 32
IXMIN= -48 IYMIN= -32 IZMIN= -32
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 196 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 140 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 620652. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1708. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 65
(NGX =300 NGY =196 NGZ =196)
gives a total of 409825 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 54.0000000 magnetization 21.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1283
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.077
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5001717E+03 (-0.8764187E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.01410065
eigenvalues EBANDS = -264.50520513
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.17168116 eV
energy without entropy = 500.18578182 energy(sigma->0) = 500.17638138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2971696E+03 (-0.2735635E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00291062
eigenvalues EBANDS = -561.69182304
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.00207452 eV
energy without entropy = 202.99916391 energy(sigma->0) = 203.00110432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2430261E+03 (-0.2333455E+03)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.02001128
eigenvalues EBANDS = -804.73498944
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.02399121 eV
energy without entropy = -40.04400249 energy(sigma->0) = -40.03066164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5456766E+02 (-0.5336585E+02)
number of electron 54.0000000 magnetization 21.0000000
augmentation part 54.0000000 magnetization 21.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.01263321
eigenvalues EBANDS = -859.29526774
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.59164759 eV
energy without entropy = -94.60428080 energy(sigma->0) = -94.59585866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1795368E+01 (-0.1788720E+01)
number of electron 53.9999971 magnetization 19.5880685
augmentation part 2.8513114 magnetization 19.6235050
Broyden mixing:
rms(total) = 0.31852E+01 rms(broyden)= 0.31831E+01
rms(prec ) = 0.32609E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -4891.32808938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.05299758
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.01163836
eigenvalues EBANDS = -861.08964091
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38701560 eV
energy without entropy = -96.39865396 energy(sigma->0) = -96.39089505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5642014E+02 (-0.1924777E+02)
number of electron 53.9999984 magnetization 18.8359405
augmentation part 2.0047200 magnetization 16.8413311
Broyden mixing:
rms(total) = 0.23325E+01 rms(broyden)= 0.23292E+01
rms(prec ) = 0.24824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5015.66213624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.85574635
PAW double counting = 2469.78026452 -2461.72660348
entropy T*S EENTRO = -0.05291111
eigenvalues EBANDS = -738.81280275
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.96687076 eV
energy without entropy = -39.91395965 energy(sigma->0) = -39.94923373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2369135E+02 (-0.1888584E+02)
number of electron 53.9999954 magnetization 17.7814284
augmentation part 2.5320895 magnetization 17.2386976
Broyden mixing:
rms(total) = 0.15762E+01 rms(broyden)= 0.15725E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
0.9755 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5037.09426523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.18264264
PAW double counting = 2840.08072656 -2831.93020235
entropy T*S EENTRO = -0.02810779
eigenvalues EBANDS = -723.52058705
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.65822126 eV
energy without entropy = -63.63011347 energy(sigma->0) = -63.64885199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1209686E+02 (-0.1058111E+01)
number of electron 53.9999958 magnetization 16.0275391
augmentation part 2.4405351 magnetization 15.8366437
Broyden mixing:
rms(total) = 0.10635E+01 rms(broyden)= 0.10632E+01
rms(prec ) = 0.11248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
0.5102 0.9072 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5070.78235026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.80412331
PAW double counting = 3240.90751632 -3232.94947836
entropy T*S EENTRO = 0.01395190
eigenvalues EBANDS = -691.40041909
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.75508421 eV
energy without entropy = -75.76903611 energy(sigma->0) = -75.75973484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9955449E+01 (-0.1191944E+01)
number of electron 53.9999977 magnetization 15.7217235
augmentation part 2.0844735 magnetization 13.8816971
Broyden mixing:
rms(total) = 0.15828E+01 rms(broyden)= 0.15789E+01
rms(prec ) = 0.16464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
1.1732 0.9924 0.4499 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5095.74087657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.69270263
PAW double counting = 3685.47305669 -3677.43109123
entropy T*S EENTRO = 0.05254672
eigenvalues EBANDS = -670.40844313
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.71053293 eV
energy without entropy = -85.76307965 energy(sigma->0) = -85.72804850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1442477E+01 (-0.1871347E+00)
number of electron 53.9999977 magnetization 14.5816234
augmentation part 2.0893447 magnetization 12.8664898
Broyden mixing:
rms(total) = 0.13112E+01 rms(broyden)= 0.13111E+01
rms(prec ) = 0.13870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
1.4401 1.0885 0.6895 0.6895 0.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5097.34407461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.31575994
PAW double counting = 3702.93454676 -3694.87658202
entropy T*S EENTRO = 0.02119771
eigenvalues EBANDS = -668.85542946
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.15300973 eV
energy without entropy = -87.17420744 energy(sigma->0) = -87.16007563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6503152E+01 (-0.2299205E+01)
number of electron 53.9999962 magnetization 13.8164442
augmentation part 2.3892654 magnetization 13.7111016
Broyden mixing:
rms(total) = 0.96600E+00 rms(broyden)= 0.96114E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
1.7308 1.1953 0.5321 0.5321 0.5935 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5105.47808087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.79945508
PAW double counting = 3778.91189166 -3770.82684381
entropy T*S EENTRO = 0.02378269
eigenvalues EBANDS = -661.73793881
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.65616210 eV
energy without entropy = -93.67994480 energy(sigma->0) = -93.66408967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3323675E+01 (-0.1425089E+00)
number of electron 53.9999969 magnetization 13.5688657
augmentation part 2.2476026 magnetization 11.7620188
Broyden mixing:
rms(total) = 0.36216E+00 rms(broyden)= 0.36003E+00
rms(prec ) = 0.36290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
1.6264 1.2958 0.5332 0.5332 0.5150 0.5150 0.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.36656606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.72370811
PAW double counting = 3835.66363143 -3827.53167545
entropy T*S EENTRO = -0.04989216
eigenvalues EBANDS = -659.07061493
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.97983711 eV
energy without entropy = -96.92994495 energy(sigma->0) = -96.96320639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2128483E+01 (-0.3260646E-01)
number of electron 53.9999970 magnetization 12.6917375
augmentation part 2.2485162 magnetization 10.8336565
Broyden mixing:
rms(total) = 0.28748E+00 rms(broyden)= 0.28698E+00
rms(prec ) = 0.29140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
1.4875 1.4875 0.8537 0.8537 0.5833 0.5210 0.5124 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5107.60443765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92685536
PAW double counting = 3826.00062958 -3817.83703412
entropy T*S EENTRO = -0.04204419
eigenvalues EBANDS = -660.20386074
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10831981 eV
energy without entropy = -99.06627562 energy(sigma->0) = -99.09430508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2318007E+01 (-0.7955374E-01)
number of electron 53.9999969 magnetization 12.6895760
augmentation part 2.2564580 magnetization 10.8538062
Broyden mixing:
rms(total) = 0.39435E+00 rms(broyden)= 0.38678E+00
rms(prec ) = 0.39147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
1.5239 1.5239 0.9286 0.9286 0.5984 0.5171 0.5104 0.5104 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.06273277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.15150233
PAW double counting = 3805.87763314 -3797.66035618
entropy T*S EENTRO = 0.01242362
eigenvalues EBANDS = -660.39636903
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42632694 eV
energy without entropy = -101.43875056 energy(sigma->0) = -101.43046814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5262187E+00 (-0.8867947E-02)
number of electron 53.9999969 magnetization 12.0190915
augmentation part 2.2564745 magnetization 10.1769138
Broyden mixing:
rms(total) = 0.30555E+00 rms(broyden)= 0.30508E+00
rms(prec ) = 0.30935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
1.7343 1.7343 0.6185 0.9547 0.9547 0.5082 0.5082 0.6310 0.6310 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5107.63624896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.64179653
PAW double counting = 3798.87232420 -3790.65010304
entropy T*S EENTRO = -0.02197972
eigenvalues EBANDS = -660.75746918
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90010821 eV
energy without entropy = -100.87812849 energy(sigma->0) = -100.89278164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1420799E+01 (-0.3827274E-01)
number of electron 53.9999968 magnetization 11.4313530
augmentation part 2.2741563 magnetization 9.9009944
Broyden mixing:
rms(total) = 0.24869E+00 rms(broyden)= 0.24063E+00
rms(prec ) = 0.24336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
1.7677 1.7677 0.6193 0.9594 0.9594 0.5059 0.5059 0.7528 0.6624 0.5244
0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5108.85151155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.44744783
PAW double counting = 3796.55225036 -3788.28188417
entropy T*S EENTRO = -0.05818827
eigenvalues EBANDS = -659.78059295
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.32090679 eV
energy without entropy = -102.26271852 energy(sigma->0) = -102.30151070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1028294E+01 (-0.1248502E-01)
number of electron 53.9999968 magnetization 11.4408216
augmentation part 2.2685875 magnetization 9.8807797
Broyden mixing:
rms(total) = 0.24947E+00 rms(broyden)= 0.24716E+00
rms(prec ) = 0.25020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
1.7562 1.7562 0.6243 0.9774 0.9774 0.5065 0.5065 0.8094 0.6319 0.5328
0.5328 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.98159676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.55539540
PAW double counting = 3812.81640245 -3804.52963517
entropy T*S EENTRO = -0.05137085
eigenvalues EBANDS = -658.80996788
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34920085 eV
energy without entropy = -103.29783000 energy(sigma->0) = -103.33207724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2540043E+00 (-0.6680780E-03)
number of electron 53.9999968 magnetization 11.0219054
augmentation part 2.2691681 magnetization 9.4746446
Broyden mixing:
rms(total) = 0.24635E+00 rms(broyden)= 0.24620E+00
rms(prec ) = 0.24943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
1.8300 1.8300 0.9660 0.9660 0.5082 0.5082 0.7176 0.7176 0.4998 0.5153
0.5153 0.5510 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.99649797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.81202418
PAW double counting = 3813.27993864 -3804.99338149
entropy T*S EENTRO = -0.05267506
eigenvalues EBANDS = -658.79617682
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.09519655 eV
energy without entropy = -103.04252150 energy(sigma->0) = -103.07763820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2481472E+00 (-0.4689614E-02)
number of electron 53.9999970 magnetization 9.7316710
augmentation part 2.2554227 magnetization 7.9153597
Broyden mixing:
rms(total) = 0.18954E+00 rms(broyden)= 0.18879E+00
rms(prec ) = 0.19188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
2.1606 2.1606 0.8692 0.8692 1.0009 0.5101 0.5101 0.6473 0.6473 0.6535
0.6535 0.5111 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.15872522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.53435787
PAW double counting = 3798.72466056 -3790.42457327
entropy T*S EENTRO = -0.04065315
eigenvalues EBANDS = -659.62998253
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.34334379 eV
energy without entropy = -103.30269064 energy(sigma->0) = -103.32979274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1140809E+01 (-0.2934381E-01)
number of electron 53.9999967 magnetization 9.1250216
augmentation part 2.2713303 magnetization 7.7595630
Broyden mixing:
rms(total) = 0.23793E+00 rms(broyden)= 0.23567E+00
rms(prec ) = 0.24407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.2438 2.2438 0.5084 0.5084 0.9729 0.9729 1.0232 0.5087 0.5087 0.6457
0.6457 0.6356 0.6356 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.52360961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.53576118
PAW double counting = 3776.61405166 -3768.30044963
entropy T*S EENTRO = -0.06668406
eigenvalues EBANDS = -658.39479439
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.48415289 eV
energy without entropy = -104.41746883 energy(sigma->0) = -104.46192487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5257302E+00 (-0.5959045E-02)
number of electron 53.9999969 magnetization 7.9762431
augmentation part 2.2506481 magnetization 6.2005729
Broyden mixing:
rms(total) = 0.14197E+00 rms(broyden)= 0.13965E+00
rms(prec ) = 0.14182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
3.3516 2.0316 0.5090 0.5090 1.0190 1.0190 1.1153 0.7698 0.7698 0.5092
0.5092 0.6924 0.5845 0.5845 0.5236 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.34317361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.01403690
PAW double counting = 3774.45453729 -3766.13305429
entropy T*S EENTRO = -0.04216612
eigenvalues EBANDS = -658.61163522
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.00988309 eV
energy without entropy = -104.96771697 energy(sigma->0) = -104.99582772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8663317E+00 (-0.7736141E-02)
number of electron 53.9999967 magnetization 6.6950998
augmentation part 2.2690226 magnetization 5.2430904
Broyden mixing:
rms(total) = 0.17848E+00 rms(broyden)= 0.17816E+00
rms(prec ) = 0.18343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
4.3154 1.8785 1.2614 1.2614 0.5091 0.5091 0.9006 0.9006 0.5094 0.5094
0.8377 0.8377 0.6725 0.6725 0.6205 0.5092 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5111.53419908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.18935173
PAW double counting = 3768.71962697 -3760.38930450
entropy T*S EENTRO = -0.06133758
eigenvalues EBANDS = -657.45192431
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.87621482 eV
energy without entropy = -105.81487724 energy(sigma->0) = -105.85576896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3952314E+00 (-0.7938771E-02)
number of electron 53.9999969 magnetization 5.7309301
augmentation part 2.2483945 magnetization 3.9518983
Broyden mixing:
rms(total) = 0.11642E+00 rms(broyden)= 0.11470E+00
rms(prec ) = 0.11821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
5.2845 1.6288 1.6288 0.5092 0.5092 1.2465 1.2465 0.9257 0.9257 0.5093
0.5093 0.7537 0.7537 0.6583 0.6583 0.6062 0.5102 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.22123767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80212241
PAW double counting = 3769.80112453 -3761.47565484
entropy T*S EENTRO = -0.04717153
eigenvalues EBANDS = -656.78220104
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.27144619 eV
energy without entropy = -106.22427466 energy(sigma->0) = -106.25572234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6370943E+00 (-0.5760384E-02)
number of electron 53.9999969 magnetization 4.7253532
augmentation part 2.2500435 magnetization 3.0456753
Broyden mixing:
rms(total) = 0.59985E-01 rms(broyden)= 0.55236E-01
rms(prec ) = 0.56046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
6.9173 2.1773 1.4672 1.4672 0.5092 0.5092 1.3262 0.9179 0.9179 0.5094
0.5094 0.8439 0.8439 0.6625 0.6625 0.6795 0.5718 0.5105 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.84111724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.19720858
PAW double counting = 3767.17557710 -3758.86066001
entropy T*S EENTRO = -0.05623862
eigenvalues EBANDS = -656.17488230
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.90854053 eV
energy without entropy = -106.85230191 energy(sigma->0) = -106.88979433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5948287E+00 (-0.2950857E-02)
number of electron 53.9999968 magnetization 4.1232895
augmentation part 2.2589604 magnetization 2.6290235
Broyden mixing:
rms(total) = 0.10467E+00 rms(broyden)= 0.10296E+00
rms(prec ) = 0.10728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
7.7818 2.2057 1.6715 1.6715 0.5092 0.5092 1.1227 1.1227 0.9193 0.9193
0.5094 0.5094 0.6872 0.6872 0.7143 0.7143 0.6244 0.5970 0.5101 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5112.39249837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58600080
PAW double counting = 3762.55458139 -3754.24585004
entropy T*S EENTRO = -0.06472805
eigenvalues EBANDS = -656.59244693
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.50336924 eV
energy without entropy = -107.43864119 energy(sigma->0) = -107.48179323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1625642E+00 (-0.1062505E-02)
number of electron 53.9999969 magnetization 3.5713849
augmentation part 2.2511227 magnetization 1.8929846
Broyden mixing:
rms(total) = 0.62259E-01 rms(broyden)= 0.62010E-01
rms(prec ) = 0.62871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
8.1486 2.2315 2.2315 1.3989 1.3989 0.5092 0.5092 0.9215 0.9215 1.0869
0.5094 0.5094 0.8162 0.8162 0.6464 0.6464 0.6460 0.6460 0.5975 0.5108
0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5111.56731810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.38482318
PAW double counting = 3765.99601455 -3757.68617381
entropy T*S EENTRO = -0.05429679
eigenvalues EBANDS = -657.39055440
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.66593341 eV
energy without entropy = -107.61163662 energy(sigma->0) = -107.64783448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1089248E+00 (-0.7204530E-03)
number of electron 53.9999969 magnetization 2.9508620
augmentation part 2.2530464 magnetization 1.2851883
Broyden mixing:
rms(total) = 0.35312E-01 rms(broyden)= 0.32439E-01
rms(prec ) = 0.33045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
8.9038 3.0152 2.2022 1.6847 1.6847 0.5092 0.5092 0.9211 0.9211 0.9280
0.9280 0.5094 0.5094 0.8424 0.8424 0.6633 0.6633 0.6612 0.6612 0.5942
0.5105 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.88220294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.26304186
PAW double counting = 3768.17325174 -3759.86733086
entropy T*S EENTRO = -0.05759748
eigenvalues EBANDS = -658.05559249
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.77485821 eV
energy without entropy = -107.71726073 energy(sigma->0) = -107.75565905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1492623E+00 (-0.2187621E-02)
number of electron 53.9999969 magnetization 2.5707103
augmentation part 2.2503140 magnetization 0.8813927
Broyden mixing:
rms(total) = 0.45742E-01 rms(broyden)= 0.41827E-01
rms(prec ) = 0.42907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
10.2552 4.2003 2.1019 1.6277 1.6277 0.5092 0.5092 0.9237 0.9237 0.9319
0.9319 0.9709 0.9709 0.5094 0.5094 0.8499 0.6554 0.6554 0.6649 0.6071
0.6071 0.5104 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5110.01169299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.10472430
PAW double counting = 3769.88877049 -3761.58407254
entropy T*S EENTRO = -0.05552698
eigenvalues EBANDS = -658.91789478
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.92412053 eV
energy without entropy = -107.86859355 energy(sigma->0) = -107.90561154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9695480E-01 (-0.1599862E-03)
number of electron 53.9999969 magnetization 2.3811665
augmentation part 2.2505413 magnetization 0.7013435
Broyden mixing:
rms(total) = 0.46161E-01 rms(broyden)= 0.45657E-01
rms(prec ) = 0.46390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
10.6866 4.4364 1.9758 1.5738 1.5738 0.5092 0.5092 1.2546 1.2546 0.9434
0.9434 0.8972 0.8972 0.5094 0.5094 0.8378 0.6662 0.6662 0.6954 0.6954
0.6153 0.6153 0.5105 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.61216127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.00378977
PAW double counting = 3770.27663137 -3761.97043682
entropy T*S EENTRO = -0.05587216
eigenvalues EBANDS = -659.31459819
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02107533 eV
energy without entropy = -107.96520317 energy(sigma->0) = -108.00245128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7227396E-02 (-0.1531467E-03)
number of electron 53.9999969 magnetization 2.1595804
augmentation part 2.2507013 magnetization 0.4755397
Broyden mixing:
rms(total) = 0.33967E-01 rms(broyden)= 0.33512E-01
rms(prec ) = 0.34447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
11.6977 5.1479 2.2021 2.2021 1.6951 1.6951 0.5092 0.5092 0.9151 0.9151
0.9490 0.9490 0.5094 0.5094 1.0314 0.6647 0.6647 0.8047 0.8047 0.7754
0.7046 0.5105 0.6022 0.6022 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.53724140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.99179435
PAW double counting = 3768.91397548 -3760.60539117
entropy T*S EENTRO = -0.05635475
eigenvalues EBANDS = -659.38665719
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.02830273 eV
energy without entropy = -107.97194798 energy(sigma->0) = -108.00951781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3077442E-01 (-0.5247291E-03)
number of electron 53.9999969 magnetization 2.0798596
augmentation part 2.2521468 magnetization 0.4174181
Broyden mixing:
rms(total) = 0.14600E-01 rms(broyden)= 0.10675E-01
rms(prec ) = 0.11188E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
12.5529 5.8046 2.2362 2.2362 1.7622 1.7622 0.5092 0.5092 0.9189 0.9189
1.0975 0.9183 0.9183 1.0222 1.0222 0.5094 0.5094 0.6651 0.6651 0.7339
0.7339 0.5105 0.6318 0.6051 0.6051 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.45043678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.96203514
PAW double counting = 3767.37739643 -3759.06713915
entropy T*S EENTRO = -0.05812618
eigenvalues EBANDS = -659.47437857
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.05907715 eV
energy without entropy = -108.00095097 energy(sigma->0) = -108.03970175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1809947E-01 (-0.6240681E-04)
number of electron 53.9999969 magnetization 2.0190990
augmentation part 2.2536339 magnetization 0.3859416
Broyden mixing:
rms(total) = 0.14239E-01 rms(broyden)= 0.13203E-01
rms(prec ) = 0.13523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
12.9149 5.9886 2.1589 1.9902 1.9902 0.5092 0.5092 1.5513 1.4189 1.4189
0.9198 0.9198 0.9064 0.9064 0.5094 0.5094 1.0153 0.7990 0.7990 0.6642
0.6642 0.5105 0.6255 0.6255 0.6320 0.6209 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48413415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.95153475
PAW double counting = 3768.32503734 -3760.01522359
entropy T*S EENTRO = -0.05999026
eigenvalues EBANDS = -659.44597265
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.07717661 eV
energy without entropy = -108.01718635 energy(sigma->0) = -108.05717986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.7781761E-02 (-0.2050776E-04)
number of electron 53.9999969 magnetization 1.9570806
augmentation part 2.2536929 magnetization 0.3253070
Broyden mixing:
rms(total) = 0.13300E-01 rms(broyden)= 0.13283E-01
rms(prec ) = 0.13617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
13.4688 6.4323 2.7349 1.9763 1.9763 1.8379 1.4925 1.4925 0.5092 0.5092
0.9219 0.9219 0.9050 0.9050 0.5094 0.5094 0.9462 0.9462 0.9317 0.6643
0.6643 0.7040 0.7040 0.5105 0.6078 0.6078 0.6283 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.53770718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.94684595
PAW double counting = 3770.08564643 -3761.77646391
entropy T*S EENTRO = -0.06009612
eigenvalues EBANDS = -659.39475549
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.08495837 eV
energy without entropy = -108.02486225 energy(sigma->0) = -108.06492633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4365889E-02 (-0.1603792E-04)
number of electron 53.9999969 magnetization 1.9320220
augmentation part 2.2533241 magnetization 0.2966758
Broyden mixing:
rms(total) = 0.76666E-02 rms(broyden)= 0.73512E-02
rms(prec ) = 0.76312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
13.8678 6.8152 3.3590 2.0064 2.0064 1.8920 0.5092 0.5092 1.5250 1.5250
0.9216 0.9216 1.0675 1.0675 0.9032 0.9032 0.5094 0.5094 0.6649 0.6649
0.8245 0.7446 0.7446 0.3959 0.5105 0.6397 0.6397 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.52253061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.94242001
PAW double counting = 3770.14418689 -3761.83503492
entropy T*S EENTRO = -0.05996778
eigenvalues EBANDS = -659.40996981
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.08932426 eV
energy without entropy = -108.02935648 energy(sigma->0) = -108.06933500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5783801E-02 (-0.5872278E-05)
number of electron 53.9999969 magnetization 1.9060926
augmentation part 2.2532063 magnetization 0.2690354
Broyden mixing:
rms(total) = 0.55323E-02 rms(broyden)= 0.53873E-02
rms(prec ) = 0.56378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
14.1241 7.1270 3.8658 1.9673 1.9673 1.7837 1.7837 0.5092 0.5092 1.4651
1.4651 0.9206 0.9206 0.9099 0.9099 0.5094 0.5094 1.0174 1.0174 0.9134
0.6648 0.6648 0.7549 0.7549 0.3959 0.5105 0.6309 0.6309 0.6027 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.50383175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.93667013
PAW double counting = 3769.79323230 -3761.48396295
entropy T*S EENTRO = -0.05988133
eigenvalues EBANDS = -659.42890643
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.09510806 eV
energy without entropy = -108.03522673 energy(sigma->0) = -108.07514762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8280983E-02 (-0.5081041E-05)
number of electron 53.9999969 magnetization 1.8933717
augmentation part 2.2527305 magnetization 0.2462621
Broyden mixing:
rms(total) = 0.16470E-02 rms(broyden)= 0.14851E-02
rms(prec ) = 0.15426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
14.3272 7.5144 4.4174 2.0733 2.0733 2.1530 1.9403 1.5475 1.5475 0.5092
0.5092 0.9205 0.9205 1.0549 1.0549 0.9103 0.9103 0.5094 0.5094 0.8611
0.6651 0.6651 0.7602 0.7602 0.3959 0.5105 0.6821 0.6460 0.6460 0.6022
0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.49307928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.92850118
PAW double counting = 3769.25623770 -3760.94701307
entropy T*S EENTRO = -0.05920778
eigenvalues EBANDS = -659.44039974
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.10338905 eV
energy without entropy = -108.04418127 energy(sigma->0) = -108.08365312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6646731E-02 (-0.1983434E-05)
number of electron 53.9999969 magnetization 1.8854123
augmentation part 2.2527220 magnetization 0.2374469
Broyden mixing:
rms(total) = 0.20325E-02 rms(broyden)= 0.19921E-02
rms(prec ) = 0.20711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
14.4852 7.8069 4.9471 2.4791 2.0167 2.0167 2.0301 0.5092 0.5092 1.4879
1.4879 1.2900 0.9204 0.9204 0.9129 0.9129 0.5094 0.5094 1.0156 1.0156
0.8775 0.6650 0.6650 0.7555 0.7555 0.3959 0.5105 0.6509 0.6509 0.6482
0.6024 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48208962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.92178974
PAW double counting = 3768.97857718 -3760.66947602
entropy T*S EENTRO = -0.05916068
eigenvalues EBANDS = -659.45124834
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11003578 eV
energy without entropy = -108.05087509 energy(sigma->0) = -108.09031555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4667506E-02 (-0.1173571E-05)
number of electron 53.9999969 magnetization 1.8808875
augmentation part 2.2527307 magnetization 0.2335650
Broyden mixing:
rms(total) = 0.16155E-02 rms(broyden)= 0.16147E-02
rms(prec ) = 0.16741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
14.5851 8.0782 5.3913 2.8710 2.0399 2.0399 2.0818 0.5092 0.5092 1.4934
1.4934 1.5563 0.9203 0.9203 1.0602 1.0602 0.9119 0.9119 0.5094 0.5094
0.8757 0.8757 0.6650 0.6650 0.7541 0.7541 0.3959 0.5105 0.6484 0.6484
0.6055 0.6055 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48508950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91724526
PAW double counting = 3769.11208628 -3760.80309998
entropy T*S EENTRO = -0.05920363
eigenvalues EBANDS = -659.44821367
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11470328 eV
energy without entropy = -108.05549965 energy(sigma->0) = -108.09496874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3052817E-02 (-0.1064823E-05)
number of electron 53.9999969 magnetization 1.8792867
augmentation part 2.2527729 magnetization 0.2332951
Broyden mixing:
rms(total) = 0.73427E-03 rms(broyden)= 0.66155E-03
rms(prec ) = 0.68422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
14.6818 8.6251 5.9200 3.4595 2.0552 2.0552 2.0048 2.0048 0.5092 0.5092
1.4807 1.4807 0.9204 0.9204 0.5094 0.5094 0.9123 0.9123 1.0055 1.0055
1.0151 1.0151 0.6650 0.6650 0.7488 0.7488 0.3959 0.7467 0.5105 0.6484
0.6484 0.6050 0.6050 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48758336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91437351
PAW double counting = 3769.24156703 -3760.93264719
entropy T*S EENTRO = -0.05928470
eigenvalues EBANDS = -659.44575335
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11775610 eV
energy without entropy = -108.05847140 energy(sigma->0) = -108.09799453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1230088E-02 (-0.5869727E-06)
number of electron 53.9999969 magnetization 1.8782711
augmentation part 2.2528699 magnetization 0.2341798
Broyden mixing:
rms(total) = 0.72255E-03 rms(broyden)= 0.71482E-03
rms(prec ) = 0.74879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
14.7370 8.9513 6.1872 3.7322 2.0643 2.0643 2.0113 2.0113 0.5092 0.5092
1.4469 1.4469 0.9204 0.9204 0.5094 0.5094 0.9121 0.9121 1.1446 1.1446
1.0324 0.9536 0.9536 0.6650 0.6650 0.3959 0.7497 0.7497 0.5105 0.6571
0.6571 0.6741 0.6043 0.6043 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.48323712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91309283
PAW double counting = 3769.25604939 -3760.94715570
entropy T*S EENTRO = -0.05941487
eigenvalues EBANDS = -659.44989266
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11898619 eV
energy without entropy = -108.05957132 energy(sigma->0) = -108.09918123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6109741E-03 (-0.4231922E-06)
number of electron 53.9999969 magnetization 1.8773635
augmentation part 2.2529008 magnetization 0.2336300
Broyden mixing:
rms(total) = 0.88329E-03 rms(broyden)= 0.87608E-03
rms(prec ) = 0.92458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
14.7945 9.2898 6.4799 3.9824 2.4114 2.0264 2.0264 1.9451 1.9451 0.5092
0.5092 1.4663 1.4663 0.9204 0.9204 0.5094 0.5094 0.9119 0.9119 1.1045
1.0169 1.0169 0.6650 0.6650 0.8447 0.8447 0.7528 0.7528 0.3959 0.5105
0.6816 0.6486 0.6486 0.6050 0.6050 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.47408190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91221477
PAW double counting = 3769.21965510 -3760.91070660
entropy T*S EENTRO = -0.05944301
eigenvalues EBANDS = -659.45880748
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11959716 eV
energy without entropy = -108.06015415 energy(sigma->0) = -108.09978283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3559774E-03 (-0.3450405E-06)
number of electron 53.9999969 magnetization 1.8772220
augmentation part 2.2528129 magnetization 0.2318715
Broyden mixing:
rms(total) = 0.18022E-03 rms(broyden)= 0.17228E-03
rms(prec ) = 0.17641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
14.8275 9.6349 6.6720 4.3183 2.8049 2.0332 2.0332 1.9862 1.9862 0.5092
0.5092 1.4729 1.4729 0.9204 0.9204 1.1071 1.1071 0.9117 0.9117 0.5094
0.5094 1.0205 0.8852 0.8852 0.6650 0.6650 0.3959 0.7572 0.7572 0.5105
0.6882 0.6789 0.6789 0.6044 0.6044 0.6353 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46790785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91169709
PAW double counting = 3769.20017849 -3760.89115207
entropy T*S EENTRO = -0.05933088
eigenvalues EBANDS = -659.46500988
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.11995314 eV
energy without entropy = -108.06062226 energy(sigma->0) = -108.10017618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1124912E-03 (-0.1302607E-06)
number of electron 53.9999969 magnetization 1.8772712
augmentation part 2.2528058 magnetization 0.2317067
Broyden mixing:
rms(total) = 0.23895E-03 rms(broyden)= 0.23608E-03
rms(prec ) = 0.24770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
14.8365 9.7411 6.7269 4.4370 2.7949 2.0426 2.0426 1.9728 1.9728 0.5092
0.5092 1.4735 1.4735 0.9204 0.9204 1.1311 1.1311 0.9116 0.9116 0.5094
0.5094 1.0764 0.8920 0.8920 0.6650 0.6650 0.3959 0.7718 0.7718 0.7330
0.7330 0.5105 0.6520 0.6520 0.6040 0.6040 0.6405 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46685760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91159804
PAW double counting = 3769.20015365 -3760.89111440
entropy T*S EENTRO = -0.05931534
eigenvalues EBANDS = -659.46610194
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12006563 eV
energy without entropy = -108.06075029 energy(sigma->0) = -108.10029385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3317205E-04 (-0.3773576E-07)
number of electron 53.9999969 magnetization 1.8773090
augmentation part 2.2528164 magnetization 0.2319137
Broyden mixing:
rms(total) = 0.12849E-03 rms(broyden)= 0.12780E-03
rms(prec ) = 0.13442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
14.8429 9.8709 6.7846 4.6290 2.8361 2.2294 2.0470 2.0470 1.7869 1.7869
0.5092 0.5092 1.4883 1.4883 0.9204 0.9204 0.5094 0.5094 1.1136 1.1136
0.9118 0.9118 0.9791 0.9005 0.9005 0.6650 0.6650 0.3959 0.7637 0.7637
0.8224 0.5105 0.6954 0.6557 0.6557 0.6045 0.6045 0.6405 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46654832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91156556
PAW double counting = 3769.19958159 -3760.89054905
entropy T*S EENTRO = -0.05932746
eigenvalues EBANDS = -659.46639309
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12009880 eV
energy without entropy = -108.06077135 energy(sigma->0) = -108.10032298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4779852E-04 (-0.5089557E-07)
number of electron 53.9999969 magnetization 1.8772868
augmentation part 2.2528244 magnetization 0.2320955
Broyden mixing:
rms(total) = 0.28691E-04 rms(broyden)= 0.26170E-04
rms(prec ) = 0.27358E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
14.8449 9.9439 6.8227 4.8062 3.1020 2.3376 2.0319 2.0319 1.9143 1.9143
0.5092 0.5092 1.4913 1.4913 1.1260 1.1260 0.9204 0.9204 0.5094 0.5094
0.9118 0.9118 1.0165 0.8762 0.8762 0.3959 0.6650 0.6650 0.8347 0.8347
0.7649 0.7649 0.5105 0.6921 0.6540 0.6540 0.6044 0.6044 0.6376 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46639693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91152813
PAW double counting = 3769.20568913 -3760.89666140
entropy T*S EENTRO = -0.05934139
eigenvalues EBANDS = -659.46653609
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12014660 eV
energy without entropy = -108.06080521 energy(sigma->0) = -108.10036614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1089383E-04 (-0.1578740E-07)
number of electron 53.9999969 magnetization 1.8772577
augmentation part 2.2528233 magnetization 0.2320819
Broyden mixing:
rms(total) = 0.26038E-04 rms(broyden)= 0.25966E-04
rms(prec ) = 0.26938E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
14.8467 9.9632 6.8445 4.8724 3.2779 2.0384 2.0384 2.0985 2.0985 0.5092
0.5092 1.4920 1.4920 1.5355 1.5355 0.9204 0.9204 0.5094 0.5094 0.9118
0.9118 1.0825 1.0825 0.9166 0.9166 0.9215 0.3959 0.6650 0.6650 0.8382
0.7643 0.7643 0.7602 0.5105 0.6582 0.6582 0.6578 0.6113 0.6113 0.6025
0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46636612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91151838
PAW double counting = 3769.21009941 -3760.90107265
entropy T*S EENTRO = -0.05934224
eigenvalues EBANDS = -659.46656623
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12015749 eV
energy without entropy = -108.06081526 energy(sigma->0) = -108.10037675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3926045E-05 (-0.5899135E-08)
number of electron 53.9999969 magnetization 1.8772577
augmentation part 2.2528233 magnetization 0.2320819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 3190.47237941
-Hartree energ DENC = -5109.46619377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.91150790
PAW double counting = 3769.20787561 -3760.89884815
entropy T*S EENTRO = -0.05934104
eigenvalues EBANDS = -659.46673393
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.12016142 eV
energy without entropy = -108.06082038 energy(sigma->0) = -108.10038108
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6736 2 -59.5155 3 -59.4048 4 -59.3963 5 -59.5982
6 -59.5133 7 -42.6998 8 -42.7056 9 -42.5474 10 -41.8790
11 -42.0588 12 -41.6962 13 -42.3935 14 -42.3722 15 -42.3527
16 -42.0909 17 -42.2966 18 -42.2120 19 -80.1674 20 -80.3441
21 -80.1838
E-fermi : -5.3848 XC(G=0): -0.2847 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7972 1.00000
2 -23.9357 1.00000
3 -23.8137 1.00000
4 -19.1304 1.00000
5 -16.7514 1.00000
6 -16.5458 1.00000
7 -16.5444 1.00000
8 -14.9576 1.00000
9 -12.8920 1.00000
10 -11.7509 1.00000
11 -11.2752 1.00000
12 -10.9366 1.00000
13 -10.8543 1.00000
14 -10.7794 1.00000
15 -10.7582 1.00000
16 -10.3753 1.00000
17 -10.1499 1.00000
18 -9.6566 1.00000
19 -9.6310 1.00000
20 -9.2690 1.00000
21 -7.7948 1.00000
22 -7.3613 1.00000
23 -6.8434 1.00000
24 -6.7776 1.00000
25 -6.7629 1.00000
26 -6.7415 1.00000
27 -6.1852 1.00000
28 -5.5135 0.93862
29 -2.9016 -0.00000
30 -1.5970 -0.00000
31 -0.6738 -0.00000
32 -0.4133 -0.00000
33 -0.2731 -0.00000
34 -0.2303 -0.00000
35 -0.0364 0.00000
36 0.0859 0.00000
37 0.1683 0.00000
38 0.2186 0.00000
39 0.2450 0.00000
40 0.2916 0.00000
41 0.3493 0.00000
42 0.3667 0.00000
43 0.3779 0.00000
44 0.4148 0.00000
45 0.4742 0.00000
46 0.4964 0.00000
47 0.5259 0.00000
48 0.5348 0.00000
49 0.5771 0.00000
50 0.6063 0.00000
51 0.6295 0.00000
52 0.6720 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6656 1.00000
2 -23.6464 1.00000
3 -22.9076 1.00000
4 -19.0492 1.00000
5 -16.7282 1.00000
6 -16.5103 1.00000
7 -16.2685 1.00000
8 -14.8427 1.00000
9 -12.7019 1.00000
10 -11.6837 1.00000
11 -11.2323 1.00000
12 -10.8850 1.00000
13 -10.7592 1.00000
14 -10.5202 1.00000
15 -10.5045 1.00000
16 -10.3360 1.00000
17 -10.0913 1.00000
18 -9.6222 1.00000
19 -9.2099 1.00000
20 -9.1138 1.00000
21 -7.5455 1.00000
22 -7.2083 1.00000
23 -6.7404 1.00000
24 -6.5195 1.00000
25 -6.0052 1.00005
26 -5.3942 0.53974
27 -5.3899 0.52159
28 -4.4724 -0.00000
29 -2.6965 -0.00000
30 -1.3170 -0.00000
31 -0.5659 -0.00000
32 -0.3524 -0.00000
33 -0.2019 -0.00000
34 -0.1209 -0.00000
35 -0.0050 0.00000
36 0.1593 0.00000
37 0.2067 0.00000
38 0.2464 0.00000
39 0.2802 0.00000
40 0.3316 0.00000
41 0.3708 0.00000
42 0.3814 0.00000
43 0.4155 0.00000
44 0.4415 0.00000
45 0.4856 0.00000
46 0.5222 0.00000
47 0.5533 0.00000
48 0.5687 0.00000
49 0.5743 0.00000
50 0.6163 0.00000
51 0.6490 0.00000
52 0.6760 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.740 27.550 -0.000 0.012 0.015 -0.001 0.021 0.028
27.550 38.453 -0.000 0.016 0.021 -0.001 0.029 0.038
-0.000 -0.000 4.366 0.004 -0.003 8.147 0.008 -0.005
0.012 0.016 0.004 4.372 -0.001 0.008 8.158 -0.002
0.015 0.021 -0.003 -0.001 4.369 -0.005 -0.002 8.152
-0.001 -0.001 8.147 0.008 -0.005 15.211 0.014 -0.010
0.021 0.029 0.008 8.158 -0.002 0.014 15.231 -0.003
0.028 0.038 -0.005 -0.002 8.152 -0.010 -0.003 15.221
pseudopotential strength for first ion, spin component: 2
19.689 27.478 -0.005 -0.004 0.010 -0.009 -0.008 0.018
27.478 38.354 -0.007 -0.006 0.014 -0.013 -0.011 0.025
-0.005 -0.007 4.350 -0.000 -0.002 8.116 -0.000 -0.004
-0.004 -0.006 -0.000 4.346 -0.004 -0.000 8.109 -0.008
0.010 0.014 -0.002 -0.004 4.347 -0.004 -0.008 8.112
-0.009 -0.013 8.116 -0.000 -0.004 15.152 -0.000 -0.008
-0.008 -0.011 -0.000 8.109 -0.008 -0.000 15.139 -0.014
0.018 0.025 -0.004 -0.008 8.112 -0.008 -0.014 15.145
total augmentation occupancy for first ion, spin component: 1
5.915 -2.628 -0.050 -1.613 -1.504 0.049 0.523 0.574
-2.628 1.550 0.192 1.082 1.098 -0.073 -0.283 -0.352
-0.050 0.192 3.504 -0.929 0.469 -1.008 0.277 -0.124
-1.613 1.082 -0.929 2.246 0.378 0.278 -0.496 -0.108
-1.504 1.098 0.469 0.378 2.711 -0.129 -0.112 -0.724
0.049 -0.073 -1.008 0.278 -0.129 0.309 -0.084 0.038
0.523 -0.283 0.277 -0.496 -0.112 -0.084 0.131 0.041
0.574 -0.352 -0.124 -0.108 -0.724 0.038 0.041 0.218
total augmentation occupancy for first ion, spin component: 2
0.463 -0.265 0.066 -0.051 0.020 -0.024 0.001 -0.007
-0.265 0.209 -0.008 0.276 0.062 0.010 -0.031 -0.007
0.066 -0.008 0.093 0.047 0.031 -0.039 0.008 -0.008
-0.051 0.276 0.047 0.576 0.189 0.008 -0.070 -0.015
0.020 0.062 0.031 0.189 0.127 -0.007 -0.015 -0.027
-0.024 0.010 -0.039 0.008 -0.007 0.014 -0.005 0.002
0.001 -0.031 0.008 -0.070 -0.015 -0.005 0.011 0.000
-0.007 -0.007 -0.008 -0.015 -0.027 0.002 0.000 0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1089.04961 1821.74261 279.67982 343.33493 -480.25359 -155.34953
Hartree 1707.93896 2288.47702 1113.05038 227.82854 -374.96256 -152.90666
E(xc) -212.21232 -211.64652 -212.98066 0.49328 -0.27192 0.15390
Local -3361.50567 -4668.20899 -1970.07036 -564.62081 855.10479 308.95608
n-local -84.52144 -83.07098 -87.20223 1.74762 -2.26124 -1.45317
augment 12.46780 12.13141 13.89154 -0.63418 0.05569 0.24165
Kinetic 842.89838 829.96594 860.04744 -14.48622 0.69695 -1.99638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9405333 -9.6653574 -2.6399227 -6.3368466 -1.8918763 -2.3541084
in kB -0.6596342 -1.2904680 -0.3524687 -0.8460627 -0.2525934 -0.3143083
external PRESSURE = -0.7675236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.189E+03 -.962E+01 -.954E+02 0.187E+03 0.126E+02 0.939E+02 -.127E+01 -.564E+01 0.147E+00 -.198E-04 0.231E-04 0.282E-05
-.810E+02 -.427E+01 0.881E+02 0.826E+02 0.428E+01 -.883E+02 0.292E+01 0.263E+01 -.525E+00 -.917E-05 0.220E-04 -.248E-04
-.119E+03 -.144E+03 0.107E+02 0.120E+03 0.143E+03 -.119E+02 -.235E+01 -.127E+01 0.111E+01 0.817E-05 0.360E-04 -.982E-05
0.109E+03 0.129E+03 -.105E+03 -.114E+03 -.130E+03 0.107E+03 0.620E+01 0.991E+00 -.243E+01 -.430E-04 0.180E-04 0.158E-04
-.483E+02 -.815E+02 0.122E+02 0.495E+02 0.832E+02 -.124E+02 -.317E+01 -.402E+01 0.597E+00 0.280E-04 0.114E-04 -.423E-05
0.134E+03 -.155E+03 -.227E+02 -.136E+03 0.159E+03 0.226E+02 0.147E+01 -.542E+01 -.292E-01 -.189E-04 0.480E-05 -.414E-05
0.625E+01 0.130E+01 0.804E+02 -.881E+01 -.226E+01 -.855E+02 0.228E+01 0.914E+00 0.521E+01 -.358E-05 0.428E-05 -.324E-05
-.590E+01 -.646E+02 0.360E+02 0.505E+01 0.693E+02 -.393E+02 0.105E+01 -.459E+01 0.327E+01 0.128E-05 0.110E-05 0.456E-06
-.529E+02 -.246E+02 -.441E+02 0.560E+02 0.252E+02 0.483E+02 -.339E+01 -.308E+00 -.444E+01 -.110E-05 0.600E-05 -.378E-05
0.113E+02 0.700E+02 -.439E+02 -.109E+02 -.754E+02 0.469E+02 0.386E-01 0.501E+01 -.292E+01 -.649E-05 0.153E-04 -.366E-05
0.247E+02 -.205E+02 -.706E+02 -.257E+02 0.248E+02 0.745E+02 0.764E+00 -.435E+01 -.366E+01 -.547E-05 -.764E-05 -.874E-05
0.681E+02 0.310E+02 0.283E+02 -.726E+02 -.310E+02 -.323E+02 0.440E+01 -.798E-01 0.386E+01 0.476E-05 0.567E-05 0.114E-04
-.589E+02 0.104E+02 0.132E+01 0.648E+02 -.125E+02 -.129E+01 -.547E+01 0.181E+01 -.200E-01 0.714E-05 0.353E-05 -.113E-05
0.900E+01 -.364E+02 0.539E+02 -.103E+02 0.391E+02 -.593E+02 0.118E+01 -.263E+01 0.498E+01 0.832E-05 0.250E-05 -.261E-05
0.579E+01 -.472E+02 -.445E+02 -.676E+01 0.511E+02 0.492E+02 0.850E+00 -.364E+01 -.435E+01 0.797E-05 0.281E-05 0.149E-05
0.810E+02 -.211E+02 0.266E+01 -.872E+02 0.210E+02 -.301E+01 0.578E+01 -.135E+00 0.360E+00 -.277E-05 0.191E-05 -.379E-07
0.432E+01 -.465E+02 -.679E+02 -.274E+01 0.488E+02 0.733E+02 -.159E+01 -.193E+01 -.519E+01 -.563E-05 0.183E-05 -.165E-05
0.965E+01 -.629E+02 0.448E+02 -.779E+01 0.666E+02 -.489E+02 -.223E+01 -.341E+01 0.407E+01 -.465E-05 0.250E-05 -.922E-06
-.193E+03 0.219E+03 0.423E+02 0.214E+03 -.239E+03 -.588E+02 -.200E+02 0.213E+02 0.176E+02 -.112E-03 0.109E-04 0.440E-04
0.123E+03 0.136E+03 -.179E+02 -.143E+03 -.162E+03 0.214E+02 0.216E+02 0.276E+02 -.385E+01 0.482E-04 0.148E-04 -.155E-05
0.143E+03 0.664E+02 0.854E+02 -.152E+03 -.952E+02 -.966E+02 0.920E+01 0.320E+02 0.126E+02 -.484E-04 -.269E-05 0.470E-05
-----------------------------------------------------------------------------------------------
-.183E+02 -.549E+02 -.264E+02 -.284E-13 -.284E-13 0.426E-13 0.183E+02 0.549E+02 0.264E+02 -.167E-03 0.178E-03 0.103E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -3.779437 -2.652865 -1.281383
6.51739 11.20198 9.39888 4.532355 2.634583 -0.710015
7.20443 12.41264 9.64776 -1.233826 -2.878268 -0.060906
4.67563 7.91985 11.37009 1.185599 -0.057747 -0.583431
24.58534 10.20026 9.70171 -1.954179 -2.362512 0.394871
4.22472 11.37261 10.30784 -0.474667 -1.384340 -0.186126
6.06644 11.04082 8.41659 -0.283793 -0.052440 0.174098
7.00989 13.28962 9.02725 0.206342 0.059067 -0.027875
7.86121 12.48565 10.53001 -0.323331 0.262871 -0.206564
4.68474 6.97851 11.91702 0.421033 -0.378717 0.101078
4.54537 8.74628 12.07153 -0.267206 -0.021332 0.237802
3.85115 7.91867 10.65599 -0.055326 0.011688 -0.119528
25.61973 9.86251 9.70481 0.461517 -0.267747 0.007624
24.36690 10.70017 8.75947 -0.155471 0.166633 -0.456722
24.42746 10.89555 10.52664 -0.119457 0.240924 0.376590
3.13858 11.38956 10.24371 -0.412165 -0.215905 0.011585
4.53741 11.73186 11.28728 -0.011025 0.345721 0.277276
4.64588 12.01632 9.53308 -0.364680 0.265395 -0.027691
5.97871 8.09179 10.63755 0.722663 0.903159 1.075682
23.67183 9.02873 9.86423 1.761093 2.214682 -0.337652
4.71342 9.97175 10.11826 0.143961 3.167149 1.341287
-----------------------------------------------------------------------------------
total drift: -0.000444 -0.006631 -0.011414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.1201614207 eV
energy without entropy= -108.0608203839 energy(sigma->0) = -108.10038108
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3584150E+01 (-0.6324060E+02)
number of electron 53.9999937 magnetization 1.7505891
augmentation part 2.5607196 magnetization 1.7721850
free energy = -0.104536007386E+03 energy without entropy= -0.104549956987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2802094E+00 (-0.5813753E+01)
number of electron 53.9999956 magnetization 1.6975356
augmentation part 2.3422902 magnetization 1.3428634
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
0.6325
free energy = -0.104816216741E+03 energy without entropy= -0.104708627342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4019478E+00 (-0.1931603E+01)
number of electron 53.9999937 magnetization 1.6167383
augmentation part 2.6217783 magnetization 1.5926143
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
0.9063 0.3894
free energy = -0.104414268919E+03 energy without entropy= -0.104428859182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1034530E+01 (-0.1319815E+00)
number of electron 53.9999948 magnetization 1.6275785
augmentation part 2.4039906 magnetization -0.0955540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
0.6745 0.6149 0.1862
free energy = -0.103379739055E+03 energy without entropy= -0.103318505255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1019103E+01 (-0.5300630E-01)
number of electron 53.9999948 magnetization 1.6566794
augmentation part 2.4217397 magnetization -0.1923737
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
0.7631 0.7631 0.6937 0.3311
free energy = -0.104398842021E+03 energy without entropy= -0.104356383912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5245384E+00 (-0.4977009E-01)
number of electron 53.9999947 magnetization 1.6778686
augmentation part 2.4528331 magnetization -0.1440954
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
0.9959 0.9959 0.3097 0.7336 0.7336
free energy = -0.104923380398E+03 energy without entropy= -0.104910985380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1176095E+00 (-0.1251258E-01)
number of electron 53.9999948 magnetization 1.7118287
augmentation part 2.4506542 magnetization -0.1302242
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
1.4165 1.4165 0.3151 0.8361 0.8361 0.7144
free energy = -0.105040989942E+03 energy without entropy= -0.105064716869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1989608E-02 (-0.1337498E-01)
number of electron 53.9999947 magnetization 1.7326480
augmentation part 2.4536763 magnetization -0.0458699
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
1.4525 1.4525 0.3146 0.9142 0.9142 0.7420 0.7420
free energy = -0.105039000334E+03 energy without entropy= -0.105058902815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2082320E-01 (-0.3614000E-02)
number of electron 53.9999945 magnetization 1.7233774
augmentation part 2.4723236 magnetization 0.1600248
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
1.3658 1.3658 1.5369 0.9940 0.3145 0.7410 0.7410 0.5927
free energy = -0.105059823534E+03 energy without entropy= -0.105032464227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2233368E-02 (-0.2875279E-02)
number of electron 53.9999946 magnetization 1.7249914
augmentation part 2.4638276 magnetization 0.0092078
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0155
1.5557 1.5557 1.8570 0.3145 0.8220 0.8220 0.9491 0.6317 0.6317
free energy = -0.105057590166E+03 energy without entropy= -0.105025126060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5165475E-01 (-0.1219843E-02)
number of electron 53.9999945 magnetization 1.7132158
augmentation part 2.4701557 magnetization 0.1121325
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
1.9463 1.9463 1.8459 0.9454 0.9454 0.9129 0.3144 0.6180 0.6180 0.5426
free energy = -0.105005935415E+03 energy without entropy= -0.104961534994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.9761564E-01 (-0.6424995E-02)
number of electron 53.9999943 magnetization 1.6960266
augmentation part 2.4858066 magnetization 0.4115950
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.0853 2.0853 1.8779 0.9717 0.9717 0.9077 0.3145 0.6369 0.6369 0.6214
0.6214
free energy = -0.105103551053E+03 energy without entropy= -0.105037857764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6567887E-01 (-0.2422163E-02)
number of electron 53.9999945 magnetization 1.7002255
augmentation part 2.4605599 magnetization 0.0458144
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.1007 2.1007 1.9999 0.9383 0.9383 0.3145 0.8468 0.6757 0.6757 0.5766
0.6556 0.6556
free energy = -0.105169229918E+03 energy without entropy= -0.105115109593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1791691E-01 (-0.5130317E-03)
number of electron 53.9999945 magnetization 1.6998951
augmentation part 2.4656144 magnetization 0.1046267
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
2.0805 2.0805 2.0406 0.9418 0.9418 0.3145 0.7978 0.7769 0.7769 0.6035
0.6329 0.6329 0.4260
free energy = -0.105187146826E+03 energy without entropy= -0.105128557426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3177331E-02 (-0.1449561E-03)
number of electron 53.9999945 magnetization 1.6959384
augmentation part 2.4673607 magnetization 0.1262354
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.1186 2.1186 2.1243 1.0824 0.9873 0.9873 0.9143 0.9143 0.3145 0.8209
0.5914 0.5914 0.6378 0.6378
free energy = -0.105183969494E+03 energy without entropy= -0.105124366718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1188347E-01 (-0.2341847E-03)
number of electron 53.9999945 magnetization 1.6963667
augmentation part 2.4598116 magnetization 0.0117677
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.1822 2.1822 1.3434 2.1116 0.9298 0.9298 0.9877 0.9877 0.3145 0.9098
0.6117 0.6117 0.6893 0.6893 0.5994
free energy = -0.105195852962E+03 energy without entropy= -0.105141054898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3200223E-02 (-0.4275725E-03)
number of electron 53.9999945 magnetization 1.7015042
augmentation part 2.4591732 magnetization 0.0070722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.2048 2.2048 1.5210 2.0183 1.0172 1.0172 1.2099 0.9024 0.9024 0.3145
0.9463 0.5790 0.5790 0.7787 0.6343 0.6343
free energy = -0.105199053186E+03 energy without entropy= -0.105142447089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1430749E-02 (-0.4372979E-03)
number of electron 53.9999945 magnetization 1.7068923
augmentation part 2.4623378 magnetization 0.0508288
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
1.6580 2.2037 2.2037 1.9767 1.0994 1.0994 1.0789 1.0789 0.9940 0.9940
0.3145 0.5854 0.5854 0.7735 0.7735 0.6755 0.6042
free energy = -0.105200483934E+03 energy without entropy= -0.105140104902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6114996E-02 (-0.2921956E-03)
number of electron 53.9999945 magnetization 1.7073756
augmentation part 2.4645261 magnetization 0.0777696
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
2.1910 2.1910 1.5266 1.9554 1.4105 1.0837 1.0837 0.9804 0.9804 0.3145
0.8850 0.8850 0.5854 0.5854 0.7660 0.6514 0.6130 0.6050
free energy = -0.105206598931E+03 energy without entropy= -0.105144176153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2958350E-02 (-0.3269192E-04)
number of electron 53.9999945 magnetization 1.7076450
augmentation part 2.4643828 magnetization 0.0760570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
2.1933 2.1933 1.6355 1.9393 1.4459 1.0808 1.0808 0.9679 0.9679 0.3145
0.8992 0.8992 0.5853 0.5853 0.7452 0.6520 0.6130 0.5178 0.5178
free energy = -0.105209557281E+03 energy without entropy= -0.105147232013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4939002E-03 (-0.1230282E-04)
number of electron 53.9999945 magnetization 1.7059786
augmentation part 2.4644175 magnetization 0.0755974
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.3418 2.3418 2.1457 2.1457 2.0241 1.4740 1.4740 1.0792 1.0792 0.3145
0.8850 0.8850 0.8324 0.8124 0.8124 0.5859 0.5859 0.6362 0.6362 0.5383
free energy = -0.105210051181E+03 energy without entropy= -0.105147654729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1707377E-03 (-0.6561150E-03)
number of electron 53.9999945 magnetization 1.7093457
augmentation part 2.4642917 magnetization 0.0741746
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.3575 2.3575 2.1147 2.1147 2.1595 2.1595 1.4749 1.0633 1.0633 0.3145
0.8699 0.8699 0.8551 0.8551 0.6917 0.6917 0.5877 0.5877 0.6538 0.6538
0.6126
free energy = -0.105210221919E+03 energy without entropy= -0.105147746210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3784179E-02 (-0.1553310E-03)
number of electron 53.9999944 magnetization 1.7146980
augmentation part 2.4652244 magnetization 0.0915787
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.3988 2.3988 2.1046 2.1046 2.4101 2.2810 1.5069 1.0537 1.0537 0.9423
0.9423 0.8202 0.8202 0.3145 0.8346 0.8346 0.5876 0.5876 0.7157 0.6284
0.6284 0.5680
free energy = -0.105214006098E+03 energy without entropy= -0.105150540231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4343645E-02 (-0.1141542E-03)
number of electron 53.9999944 magnetization 1.7201752
augmentation part 2.4667534 magnetization 0.1179007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.4167 2.4167 2.1044 2.1044 2.2656 2.2656 2.1168 1.0432 1.0432 1.1992
1.1992 0.8629 0.8629 0.3145 0.8630 0.8630 0.5869 0.5869 0.6586 0.6586
0.6110 0.5970 0.5970
free energy = -0.105218349743E+03 energy without entropy= -0.105153913272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5694889E-02 (-0.3938641E-04)
number of electron 53.9999944 magnetization 1.7248550
augmentation part 2.4676822 magnetization 0.1394562
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.4199 2.4199 2.1061 2.1061 2.3767 2.3767 2.2944 1.4970 1.0396 1.0396
1.0935 0.8972 0.8972 0.3145 0.8783 0.8783 0.5871 0.5871 0.6683 0.6683
0.6757 0.6380 0.6380 0.5944
free energy = -0.105224044632E+03 energy without entropy= -0.105159050126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3607945E-02 (-0.1266230E-04)
number of electron 53.9999944 magnetization 1.7305357
augmentation part 2.4668338 magnetization 0.1322386
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.4144 2.4144 3.4304 2.1066 2.1066 2.1877 2.1877 1.6453 1.0399 1.0399
1.1403 1.0067 1.0067 0.8454 0.8454 0.3145 0.5869 0.5869 0.7651 0.7651
0.6704 0.6704 0.6002 0.6385 0.6385
free energy = -0.105227652576E+03 energy without entropy= -0.105163338257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2381004E-02 (-0.1553176E-04)
number of electron 53.9999944 magnetization 1.7345787
augmentation part 2.4666798 magnetization 0.1327216
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
4.0318 2.4125 2.4125 2.1063 2.1063 2.1618 2.1618 1.6408 1.6408 1.0382
1.0382 1.0391 0.9417 0.9417 0.8685 0.8685 0.3145 0.5869 0.5869 0.6965
0.6965 0.6894 0.6894 0.6037 0.6306 0.6306
free energy = -0.105230033580E+03 energy without entropy= -0.105165850487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1276001E-02 (-0.4020376E-05)
number of electron 53.9999944 magnetization 1.7391952
augmentation part 2.4669056 magnetization 0.1401904
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
4.4851 2.4122 2.4122 2.1055 2.1055 2.5320 1.8564 1.8564 1.4370 1.4370
1.0382 1.0382 1.0115 1.0115 0.8496 0.8496 0.3145 0.5869 0.5869 0.7778
0.7778 0.6846 0.6846 0.6333 0.6333 0.6082 0.6082
free energy = -0.105231309581E+03 energy without entropy= -0.105167029795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1263574E-02 (-0.4423072E-05)
number of electron 53.9999944 magnetization 1.7427360
augmentation part 2.4665907 magnetization 0.1392544
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
5.4318 2.4123 2.4123 3.0723 2.1055 2.1055 1.8236 1.8236 1.7406 1.7406
1.0378 1.0378 0.9800 0.9800 0.8712 0.8712 0.3145 0.5869 0.5869 0.8351
0.8351 0.6975 0.6975 0.7240 0.6259 0.6259 0.6071 0.6071
free energy = -0.105232573155E+03 energy without entropy= -0.105168604342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7488556E-03 (-0.1727422E-05)
number of electron 53.9999944 magnetization 1.7455258
augmentation part 2.4665875 magnetization 0.1420694
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
5.9407 2.4123 2.4123 2.9477 2.1054 2.1054 2.2215 1.8138 1.7388 1.7388
1.0376 1.0376 1.1113 1.0170 1.0170 0.3145 0.8612 0.8612 0.5869 0.5869
0.7603 0.7603 0.7213 0.7213 0.6347 0.6347 0.6747 0.6265 0.5959
free energy = -0.105233322010E+03 energy without entropy= -0.105169393161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5181384E-03 (-0.1090477E-05)
number of electron 53.9999944 magnetization 1.7477229
augmentation part 2.4666252 magnetization 0.1443727
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
6.8847 2.4124 2.4124 2.9121 2.9121 2.1050 2.1050 2.0968 1.6378 1.4759
1.4759 1.0375 1.0375 1.0197 1.0197 0.3145 0.8689 0.8689 0.5869 0.5869
0.8488 0.8488 0.7096 0.7096 0.7111 0.7111 0.6324 0.6324 0.6057 0.6057
free energy = -0.105233840149E+03 energy without entropy= -0.105169898170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3143578E-03 (-0.5736810E-06)
number of electron 53.9999944 magnetization 1.7489916
augmentation part 2.4666212 magnetization 0.1452434
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
7.5001 2.4124 2.4124 2.9325 2.9325 2.1048 2.1048 2.4052 1.6059 1.6059
1.4938 1.0372 1.0372 1.0427 1.0427 0.3145 0.8652 0.8652 0.9119 0.9119
0.5869 0.5869 0.7041 0.7041 0.7417 0.7417 0.6331 0.6331 0.6308 0.6308
0.5988
free energy = -0.105234154507E+03 energy without entropy= -0.105170202056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1614264E-03 (-0.2204919E-06)
number of electron 53.9999944 magnetization 1.7511782
augmentation part 2.4666554 magnetization 0.1479099
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
7.9045 2.4124 2.4124 3.1799 2.7025 2.7025 2.1048 2.1048 1.7038 1.5119
1.5119 1.0370 1.0370 1.1931 1.1931 0.9886 0.9886 0.8653 0.8653 0.3145
0.5869 0.5869 0.8242 0.8242 0.7052 0.7052 0.6997 0.6307 0.6307 0.5997
0.6337 0.6255
free energy = -0.105234315933E+03 energy without entropy= -0.105170333054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2396867E-03 (-0.1341968E-06)
number of electron 53.9999944 magnetization 1.7524701
augmentation part 2.4667134 magnetization 0.1501502
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
8.3559 3.9159 2.4124 2.4124 2.6896 2.6896 2.1048 2.1048 2.2173 1.4819
1.4819 1.0371 1.0371 1.2120 1.2120 1.0257 1.0257 0.3145 0.8636 0.8636
0.5869 0.5869 0.8600 0.8600 0.7040 0.7040 0.7375 0.6331 0.6331 0.6649
0.6649 0.6065 0.6065
free energy = -0.105234555620E+03 energy without entropy= -0.105170532156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1338770E-03 (-0.6971692E-07)
number of electron 53.9999944 magnetization 1.7537029
augmentation part 2.4666924 magnetization 0.1511374
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
8.8774 4.5914 2.4124 2.4124 2.1049 2.1049 2.6139 2.6139 2.6237 1.5987
1.5987 1.0370 1.0370 1.3509 1.1782 1.1782 0.3145 0.8636 0.8636 0.9715
0.9715 0.5869 0.5869 0.8393 0.7068 0.7068 0.7654 0.7654 0.6333 0.6333
0.6383 0.6383 0.6018 0.6079
free energy = -0.105234689497E+03 energy without entropy= -0.105170676649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1063709E-03 (-0.4254052E-07)
number of electron 53.9999944 magnetization 1.7546425
augmentation part 2.4666691 magnetization 0.1517234
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
9.7907 5.4915 2.4124 2.4124 3.2388 2.1049 2.1049 2.3004 2.3004 2.2325
1.4461 1.4461 1.0370 1.0370 1.2724 1.2724 0.3145 0.9863 0.9863 0.8635
0.8635 0.5869 0.5869 0.8400 0.8400 0.7046 0.7046 0.7520 0.7042 0.6360
0.6360 0.6449 0.6449 0.6000 0.6058
free energy = -0.105234795868E+03 energy without entropy= -0.105170794485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6357040E-04 (-0.2492752E-07)
number of electron 53.9999944 magnetization 1.7554611
augmentation part 2.4666865 magnetization 0.1527663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
10.2395 6.0763 2.4124 2.4124 2.1049 2.1049 2.8028 2.8028 2.3643 2.3643
1.5214 1.5214 1.0370 1.0370 1.2374 1.2374 0.3145 1.0370 1.0370 0.8640
0.8640 0.9511 0.9511 0.5869 0.5869 0.7053 0.7053 0.7652 0.7652 0.6511
0.6511 0.6268 0.6268 0.5959 0.6182 0.6182
free energy = -0.105234859438E+03 energy without entropy= -0.105170847327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5481905E-04 (-0.2252984E-07)
number of electron 53.9999944 magnetization 1.7561670
augmentation part 2.4666850 magnetization 0.1534394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
10.8446 6.6511 2.4124 2.4124 3.1679 3.1679 2.1049 2.1049 2.1619 2.1619
1.8935 1.4477 1.4477 1.0370 1.0370 1.2406 1.2406 0.3145 0.9640 0.9640
0.8643 0.8643 0.9767 0.5869 0.5869 0.8150 0.8150 0.7038 0.7038 0.6893
0.6893 0.6310 0.6310 0.6324 0.6324 0.5998 0.6080
free energy = -0.105234914257E+03 energy without entropy= -0.105170908456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3817805E-04 (-0.1770412E-07)
number of electron 53.9999944 magnetization 1.7565689
augmentation part 2.4666805 magnetization 0.1537933
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
11.4887 7.1160 2.4124 2.4124 3.4946 2.1049 2.1049 2.6747 2.6747 2.1627
1.8576 1.6228 1.6228 1.0370 1.0370 1.2363 1.2363 0.9967 0.9967 0.3145
0.8637 0.8637 0.9311 0.9311 0.5869 0.5869 0.8221 0.7053 0.7053 0.7585
0.7585 0.6336 0.6336 0.6284 0.6284 0.5960 0.6160 0.6160
free energy = -0.105234952435E+03 energy without entropy= -0.105170948786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1853987E-04 (-0.1185093E-07)
number of electron 53.9999944 magnetization 1.7569287
augmentation part 2.4666727 magnetization 0.1540492
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
11.8887 7.3091 2.4124 2.4124 3.3970 3.3970 2.1049 2.1049 2.3074 2.3074
2.3193 1.5083 1.5083 1.0370 1.0370 1.2233 1.2233 0.3145 1.0479 1.0479
0.9670 0.9670 0.8631 0.8631 0.5869 0.5869 0.8132 0.8132 0.7059 0.7059
0.7296 0.7296 0.6337 0.6337 0.6390 0.6390 0.6039 0.6039 0.5649
free energy = -0.105234970975E+03 energy without entropy= -0.105170969067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1527918E-04 (-0.6400885E-08)
number of electron 53.9999944 magnetization 1.7572157
augmentation part 2.4666804 magnetization 0.1544560
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
12.5064 7.6242 4.2035 2.4124 2.4124 3.0404 2.1049 2.1049 2.4373 2.4373
2.3947 1.5703 1.5703 1.0370 1.0370 1.2238 1.2238 1.0757 1.0757 0.9955
0.9955 0.3145 0.8623 0.8623 0.9026 0.9026 0.5869 0.5869 0.7057 0.7057
0.7555 0.7555 0.6593 0.6593 0.6319 0.6319 0.6178 0.6178 0.5993 0.5519
free energy = -0.105234986254E+03 energy without entropy= -0.105170979094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9603674E-05 (-0.2772283E-08)
number of electron 53.9999944 magnetization 1.7572157
augmentation part 2.4666804 magnetization 0.1544560
free energy = -0.105234995858E+03 energy without entropy= -0.105170986511E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -94.6264 2 -59.5567 3 -59.4308 4 -60.1303 5 -59.7448
6 -59.8550 7 -42.1973 8 -42.0664 9 -42.3371 10 -42.1180
11 -42.2014 12 -42.0027 13 -41.4894 14 -41.4898 15 -41.2971
16 -42.1479 17 -41.6590 18 -41.6522 19 -81.2240 20 -80.1091
21 -81.1508
E-fermi : -4.8148 XC(G=0): -0.2758 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9923 1.00000
2 -26.2600 1.00000
3 -25.8554 1.00000
4 -20.8267 1.00000
5 -17.1695 1.00000
6 -17.0261 1.00000
7 -15.3118 1.00000
8 -14.2699 1.00000
9 -13.5009 1.00000
10 -12.3910 1.00000
11 -12.2769 1.00000
12 -12.0697 1.00000
13 -11.7332 1.00000
14 -11.1326 1.00000
15 -11.0662 1.00000
16 -10.9519 1.00000
17 -10.7264 1.00000
18 -10.5668 1.00000
19 -10.1826 1.00000
20 -8.7654 1.00000
21 -8.5436 1.00000
22 -7.8470 1.00000
23 -7.7229 1.00000
24 -7.0931 1.00000
25 -6.7095 1.00000
26 -5.8242 1.00000
27 -5.6353 1.00000
28 -4.9180 0.87885
29 -2.1291 -0.00000
30 -0.8584 -0.00000
31 -0.5207 -0.00000
32 -0.4470 -0.00000
33 -0.3407 -0.00000
34 -0.2728 -0.00000
35 -0.0658 -0.00000
36 0.1244 -0.00000
37 0.1692 -0.00000
38 0.1924 -0.00000
39 0.2672 -0.00000
40 0.3062 -0.00000
41 0.3445 -0.00000
42 0.3819 -0.00000
43 0.4399 -0.00000
44 0.4591 -0.00000
45 0.5023 -0.00000
46 0.5526 0.00000
47 0.5828 0.00000
48 0.5937 0.00000
49 0.6001 0.00000
50 0.6154 0.00000
51 0.6507 0.00000
52 0.6735 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.9452 1.00000
2 -25.7712 1.00000
3 -25.6308 1.00000
4 -20.7258 1.00000
5 -17.1473 1.00000
6 -17.0052 1.00000
7 -14.9646 1.00000
8 -14.1630 1.00000
9 -13.4072 1.00000
10 -12.3402 1.00000
11 -12.1596 1.00000
12 -12.0179 1.00000
13 -11.6381 1.00000
14 -11.0692 1.00000
15 -10.6130 1.00000
16 -10.5635 1.00000
17 -10.5506 1.00000
18 -10.5472 1.00000
19 -9.7845 1.00000
20 -8.6652 1.00000
21 -8.4391 1.00000
22 -7.7439 1.00000
23 -7.6053 1.00000
24 -6.9932 1.00000
25 -6.5269 1.00000
26 -4.8492 0.64332
27 -4.8096 0.47783
28 -3.7936 -0.00000
29 -1.8373 -0.00000
30 -0.7876 -0.00000
31 -0.4461 -0.00000
32 -0.3153 -0.00000
33 -0.2474 -0.00000
34 -0.2031 -0.00000
35 -0.0122 -0.00000
36 0.1470 -0.00000
37 0.1962 -0.00000
38 0.2402 -0.00000
39 0.2776 -0.00000
40 0.3171 -0.00000
41 0.3473 -0.00000
42 0.3943 -0.00000
43 0.4240 -0.00000
44 0.4327 -0.00000
45 0.4748 -0.00000
46 0.5349 0.00000
47 0.5457 0.00000
48 0.5645 0.00000
49 0.5793 0.00000
50 0.5866 0.00000
51 0.6355 0.00000
52 0.6497 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.755 27.570 -0.009 0.003 0.002 -0.017 0.006 0.004
27.570 38.481 -0.012 0.005 0.003 -0.023 0.008 0.005
-0.009 -0.012 4.377 0.004 -0.002 8.166 0.007 -0.005
0.003 0.005 0.004 4.380 0.000 0.007 8.171 0.001
0.002 0.003 -0.002 0.000 4.377 -0.005 0.001 8.167
-0.017 -0.023 8.166 0.007 -0.005 15.245 0.012 -0.008
0.006 0.008 0.007 8.171 0.001 0.012 15.255 0.001
0.004 0.005 -0.005 0.001 8.167 -0.008 0.001 15.247
pseudopotential strength for first ion, spin component: 2
19.711 27.508 -0.013 -0.014 -0.001 -0.024 -0.025 -0.002
27.508 38.396 -0.018 -0.019 -0.001 -0.034 -0.035 -0.003
-0.013 -0.018 4.362 -0.001 -0.002 8.139 -0.001 -0.004
-0.014 -0.019 -0.001 4.355 -0.003 -0.001 8.126 -0.005
-0.001 -0.001 -0.002 -0.003 4.360 -0.004 -0.005 8.135
-0.024 -0.034 8.139 -0.001 -0.004 15.195 -0.002 -0.007
-0.025 -0.035 -0.001 8.126 -0.005 -0.002 15.171 -0.010
-0.002 -0.003 -0.004 -0.005 8.135 -0.007 -0.010 15.187
total augmentation occupancy for first ion, spin component: 1
8.756 -4.438 -2.090 -1.161 -3.022 0.802 0.375 1.152
-4.438 2.662 1.432 0.830 2.037 -0.504 -0.219 -0.698
-2.090 1.432 5.521 -0.710 0.133 -1.765 0.247 0.015
-1.161 0.830 -0.710 2.048 0.634 0.248 -0.471 -0.208
-3.022 2.037 0.133 0.634 4.308 0.010 -0.212 -1.307
0.802 -0.504 -1.765 0.248 0.010 0.596 -0.084 -0.011
0.375 -0.219 0.247 -0.471 -0.212 -0.084 0.129 0.078
1.152 -0.698 0.015 -0.208 -1.307 -0.011 0.078 0.431
total augmentation occupancy for first ion, spin component: 2
0.422 -0.261 0.014 -0.011 -0.001 -0.003 -0.025 0.001
-0.261 0.217 0.036 0.222 0.057 -0.005 -0.006 -0.009
0.014 0.036 0.112 0.097 0.036 -0.040 0.002 -0.007
-0.011 0.222 0.097 0.447 0.168 -0.003 -0.045 -0.014
-0.001 0.057 0.036 0.168 0.103 -0.006 -0.009 -0.029
-0.003 -0.005 -0.040 -0.003 -0.006 0.014 -0.004 0.001
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0.001 -0.009 -0.007 -0.014 -0.029 0.001 -0.000 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1153.73772 1975.81201 212.87674 345.41612 -466.19373 -177.10042
Hartree 1764.83886 2321.54985 1142.71646 206.88322 -379.65896 -163.29497
E(xc) -215.39969 -214.56088 -216.16085 0.55788 -0.27400 0.10903
Local -3480.57937 -4819.37140 -1953.85114 -530.71025 850.84555 343.16353
n-local -87.12350 -87.36582 -91.90722 -0.32528 -2.10146 0.10130
augment 12.86330 12.30577 15.22027 -0.50081 0.22710 0.08049
Kinetic 857.29721 845.76678 884.18778 -8.62516 5.49993 -3.63472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5786781 35.0804624 -5.9738247 12.6957152 8.3444323 -0.5757689
in kB 0.8783507 4.6837601 -0.7975939 1.6950656 1.1141050 -0.0768737
external PRESSURE = 1.5881723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 12000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
30.000000000 20.000000000 20.000000000 0.033333333 0.050000000 0.050000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.197E+03 -.293E+02 -.668E+02 0.194E+03 0.302E+02 0.684E+02 0.299E+01 0.133E+01 -.234E+01 0.346E-06 0.357E-04 0.307E-04
-.693E+02 0.662E+02 0.105E+03 0.597E+02 -.912E+02 -.113E+03 -.342E+01 -.496E+01 -.234E+01 -.926E-05 -.529E-04 0.653E-04
-.136E+03 -.201E+03 -.107E+02 0.147E+03 0.226E+03 0.173E+02 0.298E+01 0.599E+01 0.157E+01 -.287E-04 -.697E-04 0.243E-04
0.117E+03 0.138E+03 -.988E+02 -.124E+03 -.140E+03 0.102E+03 0.624E+01 0.162E+01 -.224E+01 0.519E-04 0.660E-04 -.810E-05
-.890E+02 -.134E+03 0.191E+02 0.952E+02 0.142E+03 -.199E+02 -.136E+01 -.205E+01 0.968E-01 0.754E-04 0.147E-03 -.294E-04
0.159E+03 -.189E+03 -.177E+02 -.163E+03 0.200E+03 0.185E+02 0.343E+01 -.490E+01 0.371E+00 0.693E-04 -.683E-04 0.914E-05
0.110E+02 0.490E+01 0.741E+02 -.119E+02 -.535E+01 -.757E+02 0.244E+01 0.109E+01 0.334E+01 0.486E-05 -.841E-06 0.228E-04
-.913E+01 -.648E+02 0.317E+02 0.890E+01 0.667E+02 -.329E+02 0.413E+00 -.353E+01 0.212E+01 -.327E-05 -.894E-05 0.704E-05
-.532E+02 -.308E+02 -.434E+02 0.554E+02 0.316E+02 0.464E+02 -.304E+01 -.960E+00 -.367E+01 -.905E-05 -.124E-04 0.237E-05
0.126E+02 0.687E+02 -.430E+02 -.123E+02 -.729E+02 0.454E+02 0.276E+00 0.457E+01 -.283E+01 0.643E-05 0.195E-04 -.423E-05
0.281E+02 -.173E+02 -.697E+02 -.291E+02 0.203E+02 0.728E+02 0.109E+01 -.377E+01 -.344E+01 0.150E-04 0.877E-05 -.970E-05
0.674E+02 0.304E+02 0.269E+02 -.708E+02 -.304E+02 -.300E+02 0.429E+01 -.608E-01 0.323E+01 0.147E-04 0.129E-04 0.520E-05
-.578E+02 0.482E+01 0.196E+01 0.613E+02 -.559E+01 -.207E+01 -.422E+01 0.855E+00 0.401E-01 0.352E-04 0.102E-04 -.467E-05
0.470E+01 -.385E+02 0.507E+02 -.509E+01 0.405E+02 -.539E+02 0.500E+00 -.234E+01 0.366E+01 0.681E-05 0.271E-04 -.317E-04
0.173E+01 -.489E+02 -.408E+02 -.198E+01 0.517E+02 0.436E+02 0.271E+00 -.314E+01 -.316E+01 0.843E-05 0.324E-04 0.200E-04
0.827E+02 -.234E+02 0.285E+01 -.890E+02 0.236E+02 -.316E+01 0.577E+01 -.582E+00 0.283E+00 0.112E-04 -.401E-05 0.222E-05
0.451E+01 -.499E+02 -.659E+02 -.380E+01 0.520E+02 0.695E+02 -.144E+01 -.191E+01 -.426E+01 0.126E-04 -.105E-04 -.205E-06
0.100E+02 -.642E+02 0.434E+02 -.886E+01 0.671E+02 -.462E+02 -.190E+01 -.324E+01 0.332E+01 0.108E-04 -.887E-05 0.473E-05
-.201E+03 0.227E+03 0.381E+02 0.226E+03 -.256E+03 -.510E+02 -.252E+02 0.265E+02 0.130E+02 0.240E-04 0.150E-03 0.744E-04
0.159E+03 0.183E+03 -.237E+02 -.195E+03 -.230E+03 0.299E+02 0.316E+02 0.408E+02 -.549E+01 -.199E-04 -.614E-04 0.784E-06
0.124E+03 0.828E+02 0.733E+02 -.132E+03 -.120E+03 -.857E+02 0.920E+01 0.335E+02 0.119E+02 0.941E-04 0.299E-05 0.515E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.848E+02 -.132E+02 -.114E-12 0.711E-13 0.142E-13 0.309E+02 0.848E+02 0.131E+02 0.371E-03 0.215E-03 0.232E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26494 9.73296 10.63947 0.423947 2.181169 -0.739072
6.73604 11.32908 9.36462 -13.011255 -30.002902 -10.261798
7.14491 12.27379 9.64483 13.551487 30.310715 8.163029
4.73283 7.91706 11.34195 -1.117123 -0.430146 0.974939
24.49106 10.08629 9.72076 4.896028 6.399839 -0.731898
4.20182 11.30583 10.29886 -0.564873 5.819077 1.169862
6.05275 11.03829 8.42499 1.499789 0.647136 1.775266
7.01984 13.29247 9.02590 0.185877 -1.723086 0.974473
7.84561 12.49833 10.52005 -0.875063 -0.178894 -0.671316
4.70505 6.96024 11.92190 0.545952 0.376224 -0.484264
4.53248 8.74525 12.08301 0.071200 -0.703749 -0.343645
3.84848 7.91923 10.65022 0.865862 -0.027085 0.131801
25.64199 9.84959 9.70517 -0.674057 0.089387 -0.069766
24.35940 10.70821 8.73744 0.108302 -0.395450 0.466763
24.42170 10.90718 10.54480 0.023749 -0.373761 -0.356451
3.11870 11.37915 10.24427 -0.560665 -0.394350 -0.019363
4.53688 11.74854 11.30065 -0.727495 0.202092 -0.713345
4.62828 12.02912 9.53174 -0.754419 -0.266137 0.459947
6.01358 8.13536 10.68945 -0.188836 -1.698812 0.086154
23.75679 9.13557 9.84794 -4.346447 -5.721387 0.678465
4.72037 10.12454 10.18297 0.648043 -4.109882 -0.489781
-----------------------------------------------------------------------------------
total drift: -0.002186 0.009081 -0.030608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -105.2349958578 eV
energy without entropy= -105.1709865107 energy(sigma->0) = -105.21365941
d Force =-0.5154819E+01[-0.151E+02, 0.477E+01] d Energy =-0.2885166E+01-0.227E+01
d Force =-0.1548856E+03[-0.185E+03,-0.125E+03] d Ewald =-0.1519544E+03-0.293E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 2.885166 1 .order 5.154819 -4.773118 15.082756
(g-gl).g = 0.477E+01 g.g = 0.477E+01 gl.gl = 0.000E+00
g(Force) = 0.477E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40576 (harmonic = 0.24039) maximal distance =0.08871977
next E = -109.240142 (d E = -1.11998)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3707088E+01 (-0.2394688E+02)
number of electron 53.9999962 magnetization 1.7737461
augmentation part 2.3320856 magnetization -0.0229888
free energy = -0.108942074224E+03 energy without entropy= -0.108890127575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2103301E+00 (-0.1027984E+01)
number of electron 53.9999961 magnetization 1.7580431
augmentation part 2.3682857 magnetization 0.5103493
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
0.5744
free energy = -0.109152404346E+03 energy without entropy= -0.109088041441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6350518E-01 (-0.7016788E-01)
number of electron 53.9999957 magnetization 1.7652680
augmentation part 2.3187367 magnetization -0.0265025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
0.5715 0.3173
free energy = -0.109215909528E+03 energy without entropy= -0.109197517983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.1919821E-02 (-0.9367652E-02)
number of electron 53.9999955 magnetization 1.7700194
augmentation part 2.3220562 magnetization -0.0303243
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
0.5768 0.3641 0.0809
free energy = -0.109213989707E+03 energy without entropy= -0.109234852901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1916777E-01 (-0.2395578E-02)
number of electron 53.9999955 magnetization 1.8195993
augmentation part 2.3216603 magnetization -0.0280542
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
1.1097 1.1097 0.6631 0.4603
free energy = -0.109194821940E+03 energy without entropy= -0.109220897931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6310846E-01 (-0.3259137E-01)
number of electron 53.9999964 magnetization 1.7916272
augmentation part 2.4117703 magnetization 1.1825350
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
1.1996 1.1996 0.6479 0.6479 0.3782
free energy = -0.109131713481E+03 energy without entropy= -0.109081043440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1529084E-01 (-0.3267464E-01)
number of electron 53.9999956 magnetization 1.8053121
augmentation part 2.3136214 magnetization -0.0401352
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
2.0150 1.2529 0.6544 0.6544 0.7439 0.3477
free energy = -0.109116422642E+03 energy without entropy= -0.109147321894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5339397E-01 (-0.6399872E-02)
number of electron 53.9999958 magnetization 1.8074547
augmentation part 2.3183655 magnetization 0.0118071
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.1061 1.0778 0.6466 0.6466 0.7006 0.5664 0.3775
free energy = -0.109169816609E+03 energy without entropy= -0.109195021399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6736884E-02 (-0.8425653E-03)
number of electron 53.9999959 magnetization 1.8062174
augmentation part 2.3205216 magnetization 0.0219752
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
2.1668 0.6413 0.6413 0.9119 0.9119 0.6740 0.3637 0.4995
free energy = -0.109176553493E+03 energy without entropy= -0.109205593573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.7042711E-02 (-0.2368830E-03)
number of electron 53.9999958 magnetization 1.8056871
augmentation part 2.3201066 magnetization 0.0181363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
1.6641 2.2254 0.6278 0.6278 0.9551 0.9551 0.8450 0.3593 0.6215
free energy = -0.109169510782E+03 energy without entropy= -0.109198176588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.8197701E-02 (-0.2100982E-02)
number of electron 53.9999956 magnetization 1.8113542
augmentation part 2.3216015 magnetization 0.0286477
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.0147 2.2239 1.1121 1.1121 0.6305 0.6305 0.3602 0.7661 0.7661 0.6617
free energy = -0.109161313081E+03 energy without entropy= -0.109191562491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4963028E-02 (-0.6749909E-03)
number of electron 53.9999955 magnetization 1.8213859
augmentation part 2.3227655 magnetization 0.0418062
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
2.1672 2.2793 1.3583 1.3583 0.6328 0.6328 0.3600 0.8516 0.8516 0.8110
0.6322
free energy = -0.109166276109E+03 energy without entropy= -0.109195759971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4247662E-02 (-0.4242974E-03)
number of electron 53.9999954 magnetization 1.8275408
augmentation part 2.3261493 magnetization 0.0917883
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.2093 2.2490 1.4986 1.4986 0.6334 0.6334 0.9987 0.7991 0.7991 0.3600
0.6386 0.5518
free energy = -0.109170523771E+03 energy without entropy= -0.109185063669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7123342E-02 (-0.5754643E-04)
number of electron 53.9999955 magnetization 1.8335141
augmentation part 2.3303059 magnetization 0.1592982
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.2376 2.2736 1.5883 1.5883 0.6345 0.6345 1.0504 0.7897 0.7897 0.3600
0.7109 0.7109 0.6379
free energy = -0.109177647113E+03 energy without entropy= -0.109180408470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6645178E-02 (-0.1469148E-03)
number of electron 53.9999955 magnetization 1.8394966
augmentation part 2.3310179 magnetization 0.1808923
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.2702 2.3923 1.6376 1.6376 1.1608 1.1608 0.6328 0.6328 1.0774 0.3600
0.9118 0.7443 0.6443 0.5811
free energy = -0.109184292291E+03 energy without entropy= -0.109186050222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4600805E-02 (-0.2122170E-03)
number of electron 53.9999954 magnetization 1.8438060
augmentation part 2.3297930 magnetization 0.1790382
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.2824 2.5353 1.9521 1.5763 1.5763 0.6329 0.6329 1.0246 1.0246 1.0366
0.3600 0.7098 0.7098 0.6383 0.6383
free energy = -0.109188893096E+03 energy without entropy= -0.109192890448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2805000E-02 (-0.6501291E-04)
number of electron 53.9999954 magnetization 1.8480554
augmentation part 2.3299045 magnetization 0.1892778
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.2907 3.0698 2.0200 1.8749 1.8749 0.6330 0.6330 1.1079 0.9204 0.9204
0.8393 0.8393 0.3600 0.7299 0.6517 0.5901
free energy = -0.109191698096E+03 energy without entropy= -0.109194798083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2002838E-02 (-0.6788263E-04)
number of electron 53.9999953 magnetization 1.8520549
augmentation part 2.3292897 magnetization 0.1857226
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
4.1367 2.2957 2.1308 2.1308 1.9360 0.6329 0.6329 1.1883 0.9126 0.9126
0.9425 0.9425 0.3600 0.7089 0.6481 0.6481 0.6237
free energy = -0.109193700933E+03 energy without entropy= -0.109198129698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1796295E-02 (-0.4868472E-04)
number of electron 53.9999953 magnetization 1.8552099
augmentation part 2.3287174 magnetization 0.1818835
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.2619 2.2976 2.2424 1.9027 1.9027 0.6329 0.6329 1.1772 1.1772 0.9889
0.9889 0.3600 0.8258 0.8258 0.7655 0.7655 0.6376 0.5982
free energy = -0.109195497228E+03 energy without entropy= -0.109201170647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1100442E-02 (-0.3131152E-04)
number of electron 53.9999953 magnetization 1.8587491
augmentation part 2.3287772 magnetization 0.1865056
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
7.2994 2.2988 2.5549 1.7362 1.7362 1.6790 1.4503 0.6329 0.6329 1.0049
1.0049 0.8470 0.8470 0.3600 0.7878 0.7878 0.6276 0.6276 0.6199
free energy = -0.109196597670E+03 energy without entropy= -0.109202087822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6518495E-03 (-0.4270656E-04)
number of electron 53.9999953 magnetization 1.8596088
augmentation part 2.3288315 magnetization 0.1884566
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
7.6879 2.2989 2.5610 1.7444 1.7444 1.7451 1.4054 0.6329 0.6329 1.0152
1.0152 0.8435 0.8435 0.3600 0.7902 0.7902 0.6197 0.6197 0.6231 0.2253
free energy = -0.109197249520E+03 energy without entropy= -0.109202501689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.6311515E-03 (-0.5933985E-05)
number of electron 53.9999953 magnetization 1.8609471
augmentation part 2.3288046 magnetization 0.1895498
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
8.3602 2.2992 2.5523 1.8915 1.7947 1.7947 1.2842 1.0629 1.0629 0.6329
0.6329 0.7781 0.7781 0.3600 0.7501 0.7501 0.8205 0.8205 0.6257 0.6165
0.6165
free energy = -0.109197880671E+03 energy without entropy= -0.109203157289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------