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 21:05:42
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 H in 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 H in 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- 20 1.83 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 0.296 0.523 0.485- 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 0.821 0.499 0.485-
14 0.289 0.548 0.438- 5 1.09
15 0.291 0.558 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 0.266 0.464 0.493- 5 1.49 1 1.83
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
0.295966560 0.523005420 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
0.821269670 0.498899830 0.485240300
0.288685450 0.548000880 0.437973540
0.290703980 0.557770020 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
0.265516330 0.464429000 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 H in OCH3
POSCAR = vinyl-trimethoxy-silane break H in 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
0.29596656 0.52300542 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
0.82126967 0.49889983 0.48524030
0.28868545 0.54800088 0.43797354
0.29070398 0.55777002 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
0.26551633 0.46442900 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
8.87899680 10.46010840 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
24.63809010 9.97799660 9.70480600
8.66056350 10.96001760 8.75947080
8.72111940 11.15540040 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
7.96548990 9.28858000 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 620648. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1704. 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 1282
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) : 0.5079398E+03 (-0.8784914E+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 = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00529489
eigenvalues EBANDS = -262.71247217
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.93975741 eV
energy without entropy = 507.94505230 energy(sigma->0) = 507.94152238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3034033E+03 (-0.2791280E+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 = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.02225279
eigenvalues EBANDS = -566.14334726
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.53643000 eV
energy without entropy = 204.51417721 energy(sigma->0) = 204.52901240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2406268E+03 (-0.2322384E+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 = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.05360928
eigenvalues EBANDS = -806.69428371
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.09036852 eV
energy without entropy = -36.03675924 energy(sigma->0) = -36.07249876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5516764E+02 (-0.5398577E+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 = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00674917
eigenvalues EBANDS = -861.92227743
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25800379 eV
energy without entropy = -91.26475295 energy(sigma->0) = -91.26025351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2270107E+01 (-0.2256932E+01)
number of electron 53.9999997 magnetization 19.7225422
augmentation part 2.7517440 magnetization 17.8398236
Broyden mixing:
rms(total) = 0.30032E+01 rms(broyden)= 0.30012E+01
rms(prec ) = 0.30612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6304.26684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.12196223
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00581952
eigenvalues EBANDS = -864.19145433
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.52811034 eV
energy without entropy = -93.53392986 energy(sigma->0) = -93.53005018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.5324246E+02 (-0.1331626E+02)
number of electron 53.9999986 magnetization 18.5798433
augmentation part 2.4261617 magnetization 15.6962533
Broyden mixing:
rms(total) = 0.14512E+01 rms(broyden)= 0.14503E+01
rms(prec ) = 0.14804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6420.07795218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.09816330
PAW double counting = 2475.23965833 -2466.97930742
entropy T*S EENTRO = -0.03424185
eigenvalues EBANDS = -747.01987394
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.28565072 eV
energy without entropy = -40.25140887 energy(sigma->0) = -40.27423677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2563861E+02 (-0.2966298E+01)
number of electron 53.9999982 magnetization 17.4199063
augmentation part 2.2982148 magnetization 14.6752580
Broyden mixing:
rms(total) = 0.89122E+00 rms(broyden)= 0.89083E+00
rms(prec ) = 0.90517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
1.0603 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6473.28771375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.06308554
PAW double counting = 3118.48146319 -3110.52189647
entropy T*S EENTRO = -0.03427668
eigenvalues EBANDS = -701.11282123
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.92425638 eV
energy without entropy = -65.88997970 energy(sigma->0) = -65.91283082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8153923E+01 (-0.4316419E+00)
number of electron 53.9999985 magnetization 15.7485731
augmentation part 2.3346083 magnetization 13.4043397
Broyden mixing:
rms(total) = 0.59416E+00 rms(broyden)= 0.59397E+00
rms(prec ) = 0.60387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
1.7727 0.9668 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6494.67793299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.59567870
PAW double counting = 3504.16707460 -3496.04595421
entropy T*S EENTRO = 0.00748788
eigenvalues EBANDS = -682.61243686
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.07817985 eV
energy without entropy = -74.08566773 energy(sigma->0) = -74.08067581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1240835E+02 (-0.4525926E+00)
number of electron 53.9999985 magnetization 14.6195498
augmentation part 2.3067352 magnetization 12.5224169
Broyden mixing:
rms(total) = 0.35932E+00 rms(broyden)= 0.35903E+00
rms(prec ) = 0.36333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.0189 1.0039 0.7904 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6520.72330530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.69995538
PAW double counting = 3872.76975637 -3864.59072163
entropy T*S EENTRO = 0.03147072
eigenvalues EBANDS = -660.16158726
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.48652870 eV
energy without entropy = -86.51799942 energy(sigma->0) = -86.49701894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5482296E+01 (-0.1689857E+00)
number of electron 53.9999984 magnetization 13.5497888
augmentation part 2.2819453 magnetization 11.4611034
Broyden mixing:
rms(total) = 0.28488E+00 rms(broyden)= 0.28468E+00
rms(prec ) = 0.28902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.0451 1.4525 0.7975 0.7975 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6527.70697814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.75080337
PAW double counting = 3941.32372232 -3933.09662490
entropy T*S EENTRO = 0.03489207
eigenvalues EBANDS = -654.76254211
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.96882435 eV
energy without entropy = -92.00371642 energy(sigma->0) = -91.98045504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2944858E+01 (-0.1432794E+00)
number of electron 53.9999987 magnetization 12.9861201
augmentation part 2.2910688 magnetization 10.9366740
Broyden mixing:
rms(total) = 0.28622E+00 rms(broyden)= 0.28580E+00
rms(prec ) = 0.29144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.1468 1.5226 0.7077 0.7077 0.5621 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6527.98361191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.50807691
PAW double counting = 3927.37704036 -3919.09627733
entropy T*S EENTRO = 0.03135191
eigenvalues EBANDS = -655.23816509
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.91368211 eV
energy without entropy = -94.94503402 energy(sigma->0) = -94.92413275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1168606E+01 (-0.2597152E-01)
number of electron 53.9999986 magnetization 11.2564040
augmentation part 2.2807722 magnetization 9.2182070
Broyden mixing:
rms(total) = 0.20685E+00 rms(broyden)= 0.20682E+00
rms(prec ) = 0.20945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
2.1940 2.1940 0.8449 0.8449 0.6360 0.6511 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.38676811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.56949204
PAW double counting = 3922.74707172 -3914.46257448
entropy T*S EENTRO = 0.02500126
eigenvalues EBANDS = -654.06241382
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08228835 eV
energy without entropy = -96.10728961 energy(sigma->0) = -96.09062210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3517740E+01 (-0.1472745E+00)
number of electron 53.9999985 magnetization 9.7251898
augmentation part 2.2790121 magnetization 7.6985822
Broyden mixing:
rms(total) = 0.17227E+00 rms(broyden)= 0.17181E+00
rms(prec ) = 0.17508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.6154 2.6154 0.9737 0.9737 0.7997 0.6234 0.5631 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.91524756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.54208697
PAW double counting = 3871.80951320 -3863.48481099
entropy T*S EENTRO = 0.02344442
eigenvalues EBANDS = -654.06291700
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.60002794 eV
energy without entropy = -99.62347235 energy(sigma->0) = -99.60784274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1843077E+01 (-0.7039275E-01)
number of electron 53.9999986 magnetization 8.4943172
augmentation part 2.2745559 magnetization 6.4844047
Broyden mixing:
rms(total) = 0.11241E+00 rms(broyden)= 0.11222E+00
rms(prec ) = 0.11339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
3.7529 2.4991 1.2757 0.9076 0.9076 0.6495 0.6495 0.5773 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.78689697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.98392488
PAW double counting = 3857.77529426 -3849.44897673
entropy T*S EENTRO = 0.01869666
eigenvalues EBANDS = -652.47304978
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.44310465 eV
energy without entropy = -101.46180131 energy(sigma->0) = -101.44933687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9254881E+00 (-0.2387632E-01)
number of electron 53.9999986 magnetization 7.0299272
augmentation part 2.2741646 magnetization 5.0356455
Broyden mixing:
rms(total) = 0.82201E-01 rms(broyden)= 0.82065E-01
rms(prec ) = 0.82720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
5.2244 2.2821 1.7359 0.9694 0.8854 0.8854 0.5817 0.5817 0.6779 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6532.12248598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.11446325
PAW double counting = 3848.87792823 -3840.55092685
entropy T*S EENTRO = 0.01612974
eigenvalues EBANDS = -652.19160414
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.36859271 eV
energy without entropy = -102.38472245 energy(sigma->0) = -102.37396929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8768782E+00 (-0.1077987E-01)
number of electron 53.9999986 magnetization 6.2402088
augmentation part 2.2719610 magnetization 4.2544823
Broyden mixing:
rms(total) = 0.60851E-01 rms(broyden)= 0.60774E-01
rms(prec ) = 0.61301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
5.7330 2.1221 2.1221 1.0544 0.9953 0.9953 0.5816 0.5816 0.7088 0.7088
0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.94977529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.22397919
PAW double counting = 3845.81338495 -3837.48798095
entropy T*S EENTRO = 0.01421599
eigenvalues EBANDS = -652.34719783
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.24547091 eV
energy without entropy = -103.25968690 energy(sigma->0) = -103.25020957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4467839E+00 (-0.1536209E-02)
number of electron 53.9999986 magnetization 5.2914817
augmentation part 2.2707082 magnetization 3.3063226
Broyden mixing:
rms(total) = 0.48395E-01 rms(broyden)= 0.48389E-01
rms(prec ) = 0.48720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
6.3276 2.3700 2.3700 1.3246 1.0043 1.0043 0.5815 0.5815 0.7659 0.7659
0.6222 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6531.46269996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76674195
PAW double counting = 3848.82598545 -3840.49879107
entropy T*S EENTRO = 0.01464053
eigenvalues EBANDS = -652.82603471
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.69225478 eV
energy without entropy = -103.70689531 energy(sigma->0) = -103.69713496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4451383E+00 (-0.1106846E-02)
number of electron 53.9999986 magnetization 4.2830082
augmentation part 2.2713280 magnetization 2.2982385
Broyden mixing:
rms(total) = 0.36426E-01 rms(broyden)= 0.36418E-01
rms(prec ) = 0.36672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6213
7.3391 2.6986 2.4826 1.5794 1.1412 0.9814 0.9814 0.5810 0.5810 0.7257
0.7257 0.6302 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6530.43865258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.29206340
PAW double counting = 3848.55114930 -3840.22015324
entropy T*S EENTRO = 0.01447025
eigenvalues EBANDS = -653.82417324
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.13739309 eV
energy without entropy = -104.15186333 energy(sigma->0) = -104.14221650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3611513E+00 (-0.7698079E-03)
number of electron 53.9999986 magnetization 3.5424392
augmentation part 2.2703903 magnetization 1.5564602
Broyden mixing:
rms(total) = 0.26790E-01 rms(broyden)= 0.26782E-01
rms(prec ) = 0.27042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
8.4884 3.6198 2.1814 2.1814 1.2127 0.9851 0.9851 0.5813 0.5813 0.7205
0.7205 0.7451 0.6212 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6529.67544441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.91075180
PAW double counting = 3849.69206358 -3841.36106049
entropy T*S EENTRO = 0.01431207
eigenvalues EBANDS = -654.56706996
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.49854437 eV
energy without entropy = -104.51285645 energy(sigma->0) = -104.50331506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1725340E+00 (-0.3470300E-03)
number of electron 53.9999986 magnetization 3.0804231
augmentation part 2.2706725 magnetization 1.0935283
Broyden mixing:
rms(total) = 0.17873E-01 rms(broyden)= 0.17866E-01
rms(prec ) = 0.18053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
9.8518 4.3066 2.2395 2.2395 1.3616 1.0501 0.9467 0.9467 0.5812 0.5812
0.7130 0.7130 0.7160 0.6243 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.97194424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.72195633
PAW double counting = 3849.71705468 -3841.38570777
entropy T*S EENTRO = 0.01457582
eigenvalues EBANDS = -655.25491623
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.67107837 eV
energy without entropy = -104.68565419 energy(sigma->0) = -104.67593697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7693163E-01 (-0.1243216E-03)
number of electron 53.9999986 magnetization 2.7660727
augmentation part 2.2709877 magnetization 0.7798328
Broyden mixing:
rms(total) = 0.16193E-01 rms(broyden)= 0.16183E-01
rms(prec ) = 0.16506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
10.4022 4.4411 2.2645 2.2645 1.5861 1.2531 0.5813 0.5813 0.9396 0.9396
0.7005 0.7005 0.7562 0.7075 0.6190 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.63014587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.64325762
PAW double counting = 3849.77464056 -3841.44467081
entropy T*S EENTRO = 0.01447460
eigenvalues EBANDS = -655.59346914
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.74801000 eV
energy without entropy = -104.76248460 energy(sigma->0) = -104.75283487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3443841E-01 (-0.1083953E-03)
number of electron 53.9999986 magnetization 2.5130416
augmentation part 2.2704792 magnetization 0.5274892
Broyden mixing:
rms(total) = 0.10203E-01 rms(broyden)= 0.10195E-01
rms(prec ) = 0.10300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
11.2274 4.9257 2.4120 2.4120 2.1749 1.3369 0.5812 0.5812 0.9451 0.9451
0.7024 0.7024 0.8149 0.8149 0.6124 0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.54566423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.61474686
PAW double counting = 3850.15251644 -3841.82458644
entropy T*S EENTRO = 0.01428648
eigenvalues EBANDS = -655.68165055
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.78244841 eV
energy without entropy = -104.79673489 energy(sigma->0) = -104.78721057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2565789E-01 (-0.4187885E-04)
number of electron 53.9999986 magnetization 2.3233972
augmentation part 2.2705354 magnetization 0.3380514
Broyden mixing:
rms(total) = 0.80003E-02 rms(broyden)= 0.79950E-02
rms(prec ) = 0.81317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
11.8333 5.5110 2.8058 2.2987 2.2987 1.2359 1.2359 0.5812 0.5812 0.7218
0.7218 0.8664 0.8664 0.8981 0.7857 0.6872 0.6192 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.38348989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.59195624
PAW double counting = 3850.58656925 -3842.25876142
entropy T*S EENTRO = 0.01423182
eigenvalues EBANDS = -655.84651533
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.80810630 eV
energy without entropy = -104.82233812 energy(sigma->0) = -104.81285024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4864461E-02 (-0.2380427E-04)
number of electron 53.9999986 magnetization 2.2094062
augmentation part 2.2708892 magnetization 0.2239314
Broyden mixing:
rms(total) = 0.52823E-02 rms(broyden)= 0.52800E-02
rms(prec ) = 0.53411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
12.4965 6.2481 3.3104 2.1952 2.1952 1.6693 1.3578 0.5812 0.5812 0.9471
0.9471 0.7176 0.7176 0.8106 0.8106 0.7075 0.7075 0.6173 0.6179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.19094333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58677417
PAW double counting = 3850.62648410 -3842.29778781
entropy T*S EENTRO = 0.01431538
eigenvalues EBANDS = -656.03971631
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81297077 eV
energy without entropy = -104.82728614 energy(sigma->0) = -104.81774256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2623431E-02 (-0.8544575E-05)
number of electron 53.9999986 magnetization 2.1270402
augmentation part 2.2707005 magnetization 0.1413041
Broyden mixing:
rms(total) = 0.39120E-02 rms(broyden)= 0.39105E-02
rms(prec ) = 0.39551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
12.9682 6.7329 3.6797 2.2130 2.2130 1.8586 1.3859 1.0689 1.0689 0.5812
0.5812 0.8762 0.8762 0.7112 0.7112 0.7535 0.7535 0.6794 0.6130 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.10111984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58990254
PAW double counting = 3850.24834586 -3841.91962565
entropy T*S EENTRO = 0.01439480
eigenvalues EBANDS = -656.13014808
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81034734 eV
energy without entropy = -104.82474213 energy(sigma->0) = -104.81514560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5819855E-02 (-0.5653634E-05)
number of electron 53.9999986 magnetization 2.0684933
augmentation part 2.2706759 magnetization 0.0826166
Broyden mixing:
rms(total) = 0.27325E-02 rms(broyden)= 0.27321E-02
rms(prec ) = 0.27677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0848
13.4263 7.1287 4.0966 2.3987 2.3987 1.7994 1.5880 1.3993 0.5812 0.5812
0.9641 0.9641 0.7126 0.7126 0.7891 0.7891 0.8261 0.7286 0.6581 0.6250
0.6130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.04620436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.58405150
PAW double counting = 3850.16650541 -3841.83753031
entropy T*S EENTRO = 0.01435602
eigenvalues EBANDS = -656.18524848
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.81616719 eV
energy without entropy = -104.83052321 energy(sigma->0) = -104.82095253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8789252E-02 (-0.6954401E-05)
number of electron 53.9999986 magnetization 2.0348616
augmentation part 2.2707596 magnetization 0.0490728
Broyden mixing:
rms(total) = 0.19340E-02 rms(broyden)= 0.19319E-02
rms(prec ) = 0.19656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1316
13.8434 7.6893 4.6400 2.5734 2.2565 2.2565 1.4936 1.4936 1.0780 1.0780
0.5812 0.5812 0.8908 0.8908 0.7093 0.7093 0.7738 0.7738 0.6960 0.6446
0.6322 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01323996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.57420061
PAW double counting = 3850.10992689 -3841.78079898
entropy T*S EENTRO = 0.01437900
eigenvalues EBANDS = -656.21732704
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.82495644 eV
energy without entropy = -104.83933544 energy(sigma->0) = -104.82974944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1020790E-01 (-0.3509566E-05)
number of electron 53.9999986 magnetization 2.0202159
augmentation part 2.2708151 magnetization 0.0345304
Broyden mixing:
rms(total) = 0.14187E-02 rms(broyden)= 0.14182E-02
rms(prec ) = 0.14493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1491
14.1355 8.2094 4.9776 2.8836 2.2417 2.2417 1.5745 1.5745 1.3167 0.5812
0.5812 0.9659 0.9659 0.7137 0.7137 0.7787 0.7787 0.8658 0.7755 0.6117
0.6249 0.6582 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.00028661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.56344810
PAW double counting = 3849.96057196 -3841.63154366
entropy T*S EENTRO = 0.01439327
eigenvalues EBANDS = -656.22965044
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.83516434 eV
energy without entropy = -104.84955762 energy(sigma->0) = -104.83996210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7659670E-02 (-0.1248815E-05)
number of electron 53.9999986 magnetization 2.0097009
augmentation part 2.2707694 magnetization 0.0240350
Broyden mixing:
rms(total) = 0.83373E-03 rms(broyden)= 0.83303E-03
rms(prec ) = 0.84397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1581
14.3308 8.5119 5.2341 3.0943 2.2580 2.2580 1.7612 1.7612 1.1438 1.1438
0.5812 0.5812 1.0170 0.9136 0.9136 0.7135 0.7135 0.7941 0.7941 0.7378
0.6673 0.6137 0.6174 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01039289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.55656559
PAW double counting = 3850.07294119 -3841.74408095
entropy T*S EENTRO = 0.01437162
eigenvalues EBANDS = -656.22013162
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84282401 eV
energy without entropy = -104.85719563 energy(sigma->0) = -104.84761455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6924200E-02 (-0.1153269E-05)
number of electron 53.9999986 magnetization 2.0031623
augmentation part 2.2707217 magnetization 0.0174874
Broyden mixing:
rms(total) = 0.59442E-03 rms(broyden)= 0.59353E-03
rms(prec ) = 0.60602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1803
14.4942 8.8281 5.5398 3.4676 2.3597 2.3597 1.8998 1.4936 1.4793 1.4793
0.5812 0.5812 0.9978 0.9978 0.7135 0.7135 0.8056 0.8056 0.8303 0.8303
0.7152 0.6763 0.6245 0.6245 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01988622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.55017889
PAW double counting = 3850.20190738 -3841.87319445
entropy T*S EENTRO = 0.01435738
eigenvalues EBANDS = -656.21101422
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.84974821 eV
energy without entropy = -104.86410559 energy(sigma->0) = -104.85453401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4521569E-02 (-0.1047733E-05)
number of electron 53.9999986 magnetization 1.9998039
augmentation part 2.2707601 magnetization 0.0141008
Broyden mixing:
rms(total) = 0.38649E-03 rms(broyden)= 0.38458E-03
rms(prec ) = 0.39270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2076
14.6435 9.2014 5.9344 4.0019 2.5066 2.5066 1.9170 1.7247 1.7247 0.5812
0.5812 1.0355 1.0355 0.9884 0.9884 0.7136 0.7136 0.8278 0.8278 0.8452
0.8452 0.7282 0.6599 0.6095 0.6281 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.01824632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54549359
PAW double counting = 3850.21236305 -3841.88362191
entropy T*S EENTRO = 0.01436272
eigenvalues EBANDS = -656.21252393
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85426978 eV
energy without entropy = -104.86863250 energy(sigma->0) = -104.85905736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2069121E-02 (-0.4704066E-06)
number of electron 53.9999986 magnetization 1.9986610
augmentation part 2.2707725 magnetization 0.0129319
Broyden mixing:
rms(total) = 0.24171E-03 rms(broyden)= 0.24119E-03
rms(prec ) = 0.24760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2083
14.7337 9.4551 6.2242 4.2864 2.5640 2.5640 1.8930 1.8930 1.7173 1.1734
1.1734 0.5812 0.5812 1.0234 1.0234 0.7132 0.7132 0.8149 0.8149 0.8409
0.8409 0.7316 0.7316 0.6669 0.6109 0.6230 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02022449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54348130
PAW double counting = 3850.19599063 -3841.86723573
entropy T*S EENTRO = 0.01436477
eigenvalues EBANDS = -656.21061842
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85633890 eV
energy without entropy = -104.87070367 energy(sigma->0) = -104.86112716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9483405E-03 (-0.2365130E-06)
number of electron 53.9999986 magnetization 1.9979947
augmentation part 2.2707538 magnetization 0.0122659
Broyden mixing:
rms(total) = 0.12831E-03 rms(broyden)= 0.12728E-03
rms(prec ) = 0.13118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2165
14.8075 9.6903 6.5330 4.5302 2.6407 2.6407 2.0901 2.0901 1.4775 1.4775
1.3160 0.5812 0.5812 1.0293 1.0293 0.7136 0.7136 0.8759 0.8759 0.8251
0.8251 0.7752 0.7055 0.7055 0.6107 0.6266 0.6470 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02333606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54260822
PAW double counting = 3850.18389307 -3841.85514668
entropy T*S EENTRO = 0.01436377
eigenvalues EBANDS = -656.20757260
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85728724 eV
energy without entropy = -104.87165101 energy(sigma->0) = -104.86207517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6029766E-03 (-0.1318045E-06)
number of electron 53.9999986 magnetization 1.9978097
augmentation part 2.2707471 magnetization 0.0120920
Broyden mixing:
rms(total) = 0.80106E-04 rms(broyden)= 0.79783E-04
rms(prec ) = 0.83229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2037
14.8420 9.8407 6.7167 4.6804 3.0173 2.3608 2.3608 1.8215 1.8215 1.5953
0.5812 0.5812 1.1231 1.1231 0.9799 0.9799 0.7135 0.7135 0.8148 0.8148
0.8667 0.8417 0.8417 0.6918 0.6918 0.6097 0.6297 0.6297 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02492701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54195910
PAW double counting = 3850.17304368 -3841.84427961
entropy T*S EENTRO = 0.01436142
eigenvalues EBANDS = -656.20595084
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85789022 eV
energy without entropy = -104.87225164 energy(sigma->0) = -104.86267736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1614759E-03 (-0.4487126E-07)
number of electron 53.9999986 magnetization 1.9977596
augmentation part 2.2707521 magnetization 0.0120475
Broyden mixing:
rms(total) = 0.46023E-04 rms(broyden)= 0.45895E-04
rms(prec ) = 0.48735E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1893
14.8533 9.9054 6.7853 4.7527 3.0493 2.4419 2.4419 1.9732 1.9732 1.5337
1.1681 1.1681 0.5812 0.5812 0.9991 0.9991 0.9879 0.7136 0.7136 0.8126
0.8126 0.8521 0.8521 0.8383 0.7206 0.6643 0.6383 0.6383 0.6131 0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02530257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54174755
PAW double counting = 3850.17505179 -3841.84627302
entropy T*S EENTRO = 0.01436053
eigenvalues EBANDS = -656.20553900
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85805170 eV
energy without entropy = -104.87241222 energy(sigma->0) = -104.86283854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1194371E-03 (-0.2217098E-07)
number of electron 53.9999986 magnetization 1.9977181
augmentation part 2.2707568 magnetization 0.0120069
Broyden mixing:
rms(total) = 0.23930E-04 rms(broyden)= 0.23759E-04
rms(prec ) = 0.26277E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1829
14.8609 9.9510 6.8529 4.8390 3.1729 2.4756 2.4756 2.0757 2.0757 1.5893
1.3870 1.3870 0.5812 0.5812 0.9939 0.9939 1.0652 0.7136 0.7136 0.8890
0.8890 0.8129 0.8129 0.8546 0.7274 0.7274 0.6541 0.6541 0.6107 0.6202
0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02575228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54160178
PAW double counting = 3850.17435888 -3841.84558105
entropy T*S EENTRO = 0.01436034
eigenvalues EBANDS = -656.20506183
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85817113 eV
energy without entropy = -104.87253148 energy(sigma->0) = -104.86295792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7852429E-04 (-0.1376397E-07)
number of electron 53.9999986 magnetization 1.9977002
augmentation part 2.2707565 magnetization 0.0119876
Broyden mixing:
rms(total) = 0.16312E-04 rms(broyden)= 0.16279E-04
rms(prec ) = 0.18029E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1594
14.8639 9.9727 6.8965 4.9037 3.4455 2.4975 2.4975 2.2012 1.8176 1.8176
1.5050 1.1577 1.1577 1.0521 1.0521 0.5812 0.5812 0.7136 0.7136 0.9091
0.9091 0.8085 0.8085 0.8942 0.7422 0.7422 0.6734 0.6734 0.6560 0.6090
0.6234 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02638737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54151343
PAW double counting = 3850.17019550 -3841.84142000
entropy T*S EENTRO = 0.01436065
eigenvalues EBANDS = -656.20441491
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85824966 eV
energy without entropy = -104.87261031 energy(sigma->0) = -104.86303654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2049528E-04 (-0.4789682E-08)
number of electron 53.9999986 magnetization 1.9976935
augmentation part 2.2707557 magnetization 0.0119797
Broyden mixing:
rms(total) = 0.11606E-04 rms(broyden)= 0.11574E-04
rms(prec ) = 0.13229E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1289
14.8646 9.9786 6.9084 4.9243 3.5199 2.5665 2.5665 1.9798 1.8675 1.8675
1.5839 1.1849 1.1849 0.5812 0.5812 1.0576 1.0576 0.9786 0.9196 0.9196
0.7137 0.7137 0.8116 0.8116 0.7790 0.7790 0.7248 0.6659 0.6659 0.6107
0.6185 0.6339 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02673531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54150169
PAW double counting = 3850.17143059 -3841.84265616
entropy T*S EENTRO = 0.01436087
eigenvalues EBANDS = -656.20407487
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85827015 eV
energy without entropy = -104.87263102 energy(sigma->0) = -104.86305711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1081042E-04 (-0.2038827E-08)
number of electron 53.9999986 magnetization 1.9976898
augmentation part 2.2707555 magnetization 0.0119752
Broyden mixing:
rms(total) = 0.53960E-05 rms(broyden)= 0.53706E-05
rms(prec ) = 0.72876E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1247
14.8657 9.9833 6.9256 4.9586 3.6629 2.6014 2.6014 1.8841 1.8841 1.8372
1.8372 1.4506 1.4506 0.5812 0.5812 1.0381 1.0381 1.1103 0.9711 0.9711
0.7136 0.7136 0.8124 0.8124 0.8346 0.8346 0.7308 0.7308 0.6675 0.6675
0.6113 0.6148 0.6303 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02707794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54149960
PAW double counting = 3850.17409748 -3841.84532378
entropy T*S EENTRO = 0.01436088
eigenvalues EBANDS = -656.20374024
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85828096 eV
energy without entropy = -104.87264185 energy(sigma->0) = -104.86306793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1403845E-04 (-0.1560608E-08)
number of electron 53.9999986 magnetization 1.9976874
augmentation part 2.2707555 magnetization 0.0119728
Broyden mixing:
rms(total) = 0.47785E-05 rms(broyden)= 0.47467E-05
rms(prec ) = 0.58420E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1067
14.8662 9.9856 6.9401 4.9877 3.8485 2.4944 2.4792 2.4792 1.9150 1.9150
1.8388 1.4064 1.2835 1.2835 0.5812 0.5812 1.0192 1.0192 0.9629 0.9629
0.9488 0.7136 0.7136 0.8141 0.8141 0.8094 0.8094 0.7728 0.6782 0.6782
0.6107 0.6156 0.6332 0.6332 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02758769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54148884
PAW double counting = 3850.17548219 -3841.84671082
entropy T*S EENTRO = 0.01436082
eigenvalues EBANDS = -656.20323137
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85829500 eV
energy without entropy = -104.87265582 energy(sigma->0) = -104.86308194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2618963E-05 (-0.5430573E-09)
number of electron 53.9999986 magnetization 1.9976874
augmentation part 2.2707555 magnetization 0.0119728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4608.30871049
-Hartree energ DENC = -6528.02779095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.54148515
PAW double counting = 3850.17495565 -3841.84618482
entropy T*S EENTRO = 0.01436085
eigenvalues EBANDS = -656.20302653
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.85829762 eV
energy without entropy = -104.87265847 energy(sigma->0) = -104.86308457
--------------------------------------------------------------------------------------------------------
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 -94.3832 2 -59.4591 3 -59.2586 4 -58.9687 5 -60.4429
6 -59.3910 7 -42.6897 8 -42.5957 9 -42.7358 10 -41.5416
11 -41.7594 12 -41.3434 13 -19.2866 14 -42.8909 15 -43.0525
16 -41.9807 17 -42.1839 18 -42.1115 19 -79.6796 20 -80.8419
21 -80.0697
E-fermi : -5.0354 XC(G=0): -0.2623 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8710 1.00000
2 -24.3684 1.00000
3 -23.3641 1.00000
4 -19.2761 1.00000
5 -16.7800 1.00000
6 -16.6047 1.00000
7 -16.0361 1.00000
8 -14.8001 1.00000
9 -13.2444 1.00000
10 -11.7190 1.00000
11 -11.5186 1.00000
12 -11.3105 1.00000
13 -10.9339 1.00000
14 -10.6401 1.00000
15 -10.2981 1.00000
16 -10.0726 1.00000
17 -9.8508 1.00000
18 -9.4010 1.00000
19 -9.2214 1.00000
20 -8.4911 1.00000
21 -7.7043 1.00000
22 -7.5138 1.00000
23 -7.1992 1.00000
24 -6.7095 1.00000
25 -6.4147 1.00000
26 -6.1481 1.00000
27 -5.5903 1.00031
28 -5.2085 1.00497
29 -4.8608 -0.00645
30 -2.0917 -0.00000
31 -0.6592 -0.00000
32 -0.4156 -0.00000
33 -0.2405 -0.00000
34 -0.0225 -0.00000
35 0.0484 -0.00000
36 0.1368 -0.00000
37 0.2011 -0.00000
38 0.2601 -0.00000
39 0.2966 0.00000
40 0.3286 0.00000
41 0.3535 0.00000
42 0.3820 0.00000
43 0.4078 0.00000
44 0.4471 0.00000
45 0.4608 0.00000
46 0.4721 0.00000
47 0.5095 0.00000
48 0.5544 0.00000
49 0.5595 0.00000
50 0.5919 0.00000
51 0.6142 0.00000
52 0.6633 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8574 1.00000
2 -24.3973 1.00000
3 -23.3192 1.00000
4 -19.2699 1.00000
5 -16.6281 1.00000
6 -16.4610 1.00000
7 -15.9445 1.00000
8 -14.7820 1.00000
9 -13.0892 1.00000
10 -11.6645 1.00000
11 -11.4490 1.00000
12 -11.2619 1.00000
13 -10.8916 1.00000
14 -10.6071 1.00000
15 -10.2639 1.00000
16 -10.0389 1.00000
17 -9.7952 1.00000
18 -9.3391 1.00000
19 -9.2133 1.00000
20 -8.2882 1.00000
21 -7.5956 1.00000
22 -7.1310 1.00000
23 -6.6624 1.00000
24 -6.4709 1.00000
25 -5.9535 1.00000
26 -5.5354 1.00116
27 -4.1804 -0.00000
28 -3.5899 -0.00000
29 -2.0685 -0.00000
30 -0.5776 -0.00000
31 -0.2986 -0.00000
32 -0.1435 -0.00000
33 0.0314 -0.00000
34 0.1382 -0.00000
35 0.2335 -0.00000
36 0.2553 -0.00000
37 0.3053 0.00000
38 0.3733 0.00000
39 0.4418 0.00000
40 0.4706 0.00000
41 0.4832 0.00000
42 0.4914 0.00000
43 0.5243 0.00000
44 0.5259 0.00000
45 0.5782 0.00000
46 0.5827 0.00000
47 0.6074 0.00000
48 0.6211 0.00000
49 0.6609 0.00000
50 0.6855 0.00000
51 0.7007 0.00000
52 0.7495 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
19.698 27.491 0.007 0.025 0.009 0.013 0.047 0.016
27.491 38.371 0.010 0.035 0.012 0.017 0.065 0.023
0.007 0.010 4.357 0.003 0.000 8.129 0.006 0.000
0.025 0.035 0.003 4.365 0.000 0.006 8.143 0.001
0.009 0.012 0.000 0.000 4.357 0.000 0.001 8.130
0.013 0.017 8.129 0.006 0.000 15.177 0.010 -0.000
0.047 0.065 0.006 8.143 0.001 0.010 15.203 0.001
0.016 0.023 0.000 0.001 8.130 -0.000 0.001 15.179
pseudopotential strength for first ion, spin component: 2
19.650 27.424 0.002 0.014 0.006 0.003 0.026 0.012
27.424 38.278 0.002 0.020 0.009 0.003 0.037 0.016
0.002 0.002 4.338 -0.001 -0.001 8.095 -0.002 -0.001
0.014 0.020 -0.001 4.339 -0.001 -0.002 8.096 -0.001
0.006 0.009 -0.001 -0.001 4.340 -0.001 -0.001 8.097
0.003 0.003 8.095 -0.002 -0.001 15.113 -0.003 -0.003
0.026 0.037 -0.002 8.096 -0.001 -0.003 15.116 -0.002
0.012 0.016 -0.001 -0.001 8.097 -0.003 -0.002 15.118
total augmentation occupancy for first ion, spin component: 1
7.045 -3.329 -0.414 -2.076 -0.330 0.183 0.747 0.133
-3.329 1.886 0.440 1.326 0.211 -0.146 -0.406 -0.074
-0.414 0.440 3.837 -0.632 -0.030 -1.090 0.211 0.030
-2.076 1.326 -0.632 2.511 -0.227 0.204 -0.613 0.082
-0.330 0.211 -0.030 -0.227 3.774 0.027 0.079 -1.147
0.183 -0.146 -1.090 0.204 0.027 0.334 -0.062 -0.012
0.747 -0.406 0.211 -0.613 0.079 -0.062 0.178 -0.027
0.133 -0.074 0.030 0.082 -1.147 -0.012 -0.027 0.371
total augmentation occupancy for first ion, spin component: 2
0.379 -0.205 0.021 -0.008 0.017 -0.011 -0.006 -0.006
-0.205 0.151 0.055 0.166 0.011 -0.003 -0.017 0.001
0.021 0.055 0.121 0.178 0.014 -0.028 -0.013 -0.000
-0.008 0.166 0.178 0.493 0.014 -0.016 -0.051 0.002
0.017 0.011 0.014 0.014 0.085 -0.001 0.001 -0.027
-0.011 -0.003 -0.028 -0.016 -0.001 0.008 0.001 -0.000
-0.006 -0.017 -0.013 -0.051 0.001 0.001 0.006 -0.001
-0.006 0.001 -0.000 0.002 -0.027 -0.000 -0.001 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 1475.15396 2537.40908 595.74513 234.69082 -570.96000 -428.34983
Hartree 2010.61159 3029.57929 1487.83825 155.66644 -465.32839 -363.54380
E(xc) -212.38371 -212.11641 -213.43061 0.26444 -0.19576 -0.02725
Local -4050.03634 -6126.43073 -2660.93844 -382.91817 1035.94109 790.39047
n-local -84.30037 -81.98037 -88.51668 1.20293 -2.40533 -2.73298
augment 13.01916 12.71132 14.87740 -0.52719 0.02800 0.68408
Kinetic 845.03335 833.42773 860.26024 -15.47079 -0.73050 2.43556
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9582086 -6.4559320 -3.2205715 -7.0915139 -3.6508891 -1.1437381
in kB -0.2614498 -0.8619623 -0.4299939 -0.9468219 -0.4874477 -0.1527059
external PRESSURE = -0.5178020 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
-----------------------------------------------------------------------------------------------
-.594E+02 -.303E+02 -.163E+03 0.574E+02 0.319E+02 0.157E+03 0.595E+00 -.606E+01 0.274E+01 -.103E-04 0.592E-05 0.106E-04
0.115E+02 -.627E+02 0.105E+03 -.887E+01 0.612E+02 -.105E+03 -.392E+00 0.516E+01 -.289E+00 -.158E-05 0.107E-04 -.376E-05
-.721E+02 -.214E+03 0.150E+02 0.713E+02 0.214E+03 -.153E+02 -.112E+01 -.183E+01 0.972E-01 0.637E-06 0.109E-04 -.250E-05
0.145E+03 0.143E+03 -.118E+03 -.149E+03 -.144E+03 0.119E+03 0.549E+01 0.676E+00 -.206E+01 -.826E-05 0.809E-05 0.748E-05
-.269E+03 -.407E+02 0.304E+02 0.275E+03 0.431E+02 -.316E+02 -.833E+01 -.561E+01 0.203E+01 0.568E-05 0.858E-05 0.119E-05
0.172E+03 -.165E+03 -.261E+02 -.174E+03 0.169E+03 0.260E+02 0.157E+01 -.525E+01 -.104E+00 -.114E-04 -.130E-05 0.134E-05
0.216E+02 -.543E+01 0.885E+02 -.242E+02 0.448E+01 -.935E+02 0.229E+01 0.954E+00 0.522E+01 -.860E-06 0.299E-05 -.110E-05
0.475E+00 -.753E+02 0.381E+02 -.103E+01 0.799E+02 -.417E+02 0.117E+01 -.458E+01 0.316E+01 -.225E-06 0.533E-05 -.197E-05
-.448E+02 -.462E+02 -.507E+02 0.473E+02 0.474E+02 0.550E+02 -.334E+01 -.380E+00 -.439E+01 0.147E-05 0.388E-05 0.241E-05
0.172E+02 0.732E+02 -.463E+02 -.169E+02 -.786E+02 0.494E+02 0.765E-02 0.499E+01 -.290E+01 -.213E-05 0.107E-04 -.273E-05
0.328E+02 -.190E+02 -.744E+02 -.338E+02 0.232E+02 0.782E+02 0.750E+00 -.434E+01 -.364E+01 -.453E-06 -.589E-05 -.487E-05
0.761E+02 0.332E+02 0.272E+02 -.806E+02 -.331E+02 -.312E+02 0.436E+01 -.797E-01 0.386E+01 0.573E-05 0.274E-05 0.814E-05
0.428E+01 0.120E-01 0.223E+00 -.428E+01 -.127E-01 -.223E+00 0.892E-04 0.115E-02 0.249E-03 0.283E-05 0.814E-06 0.633E-06
-.363E+02 -.297E+02 0.693E+02 0.362E+02 0.321E+02 -.752E+02 0.142E+01 -.280E+01 0.496E+01 0.133E-05 0.421E-05 -.338E-05
-.445E+02 -.423E+02 -.523E+02 0.449E+02 0.457E+02 0.572E+02 0.895E+00 -.374E+01 -.431E+01 0.130E-05 0.427E-05 0.395E-05
0.883E+02 -.223E+02 0.233E+01 -.945E+02 0.222E+02 -.266E+01 0.577E+01 -.129E+00 0.367E+00 -.853E-05 0.200E-05 0.314E-06
0.125E+02 -.494E+02 -.703E+02 -.110E+02 0.517E+02 0.757E+02 -.159E+01 -.192E+01 -.518E+01 -.934E-06 0.426E-05 0.717E-05
0.187E+02 -.668E+02 0.453E+02 -.168E+02 0.705E+02 -.494E+02 -.223E+01 -.343E+01 0.407E+01 -.860E-06 0.602E-05 -.400E-05
-.922E+02 0.282E+03 0.719E+01 0.114E+03 -.301E+03 -.245E+02 -.223E+02 0.204E+02 0.195E+02 -.554E-04 0.518E-05 0.411E-04
-.206E+03 0.220E+03 0.480E+02 0.202E+03 -.250E+03 -.571E+02 0.674E+01 0.335E+02 0.930E+01 -.136E-06 0.688E-05 0.125E-04
0.226E+03 0.615E+02 0.796E+02 -.234E+03 -.905E+02 -.905E+02 0.818E+01 0.321E+02 0.120E+02 -.227E-04 -.302E-04 -.121E-05
-----------------------------------------------------------------------------------------------
0.145E+00 -.576E+02 -.444E+02 0.142E-12 -.284E-13 0.711E-13 -.116E+00 0.576E+02 0.444E+02 -.105E-03 0.661E-04 0.713E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -1.410289 -4.394900 -3.366572
6.51739 11.20198 9.39888 2.261341 3.678926 0.296225
7.20443 12.41264 9.64776 -1.936072 -1.823124 -0.164098
4.67563 7.91985 11.37009 1.291860 -0.213602 -0.696445
8.87900 10.46011 9.70171 -3.152716 -3.150583 0.802721
4.22472 11.37261 10.30784 -0.406118 -1.224238 -0.191455
6.06644 11.04082 8.41659 -0.344740 0.010408 0.184045
7.00989 13.28962 9.02725 0.613438 -0.011003 -0.348202
7.86121 12.48565 10.53001 -0.850524 0.778222 -0.097985
4.68474 6.97851 11.91702 0.324161 -0.408975 0.130886
4.54537 8.74628 12.07153 -0.305006 -0.090182 0.212244
3.85115 7.91867 10.65599 -0.128885 -0.015123 -0.106571
24.63809 9.97800 9.70481 -0.001798 -0.000038 0.000326
8.66056 10.96002 8.75947 1.276676 -0.409699 -0.931830
8.72112 11.15540 10.52664 1.290716 -0.392029 0.618132
3.13858 11.38956 10.24371 -0.416933 -0.198728 0.032846
4.53741 11.73186 11.28728 -0.016158 0.335934 0.273110
4.64588 12.01632 9.53308 -0.409324 0.254592 -0.013713
5.97871 8.09179 10.63755 -0.316807 1.190950 2.184715
7.96549 9.28858 9.86423 2.634550 3.031388 0.138169
4.71342 9.97175 10.11826 0.002629 3.051806 1.043451
-----------------------------------------------------------------------------------
total drift: 0.029675 0.011843 -0.011376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -104.8582976215 eV
energy without entropy= -104.8726584699 energy(sigma->0) = -104.86308457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5331636E+01 (-0.7977948E+02)
number of electron 53.9999983 magnetization 1.9978411
augmentation part 2.5337161 magnetization 0.0065049
free energy = -0.995266590716E+02 energy without entropy= -0.995325778518E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1960478E+01 (-0.3947466E+01)
number of electron 53.9999985 magnetization 1.9979693
augmentation part 2.6636781 magnetization 0.0054666
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
0.8557
free energy = -0.101487136828E+03 energy without entropy= -0.101493223918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5914110E-01 (-0.2775704E+00)
number of electron 53.9999984 magnetization 2.0040722
augmentation part 2.5808402 magnetization -0.0411693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
0.9999 0.9999
free energy = -0.101427995724E+03 energy without entropy= -0.101447266811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.3775120E-01 (-0.6473389E-01)
number of electron 53.9999984 magnetization 2.0080486
augmentation part 2.5545925 magnetization -0.0195757
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
1.4258 1.1293 0.6356
free energy = -0.101390244524E+03 energy without entropy= -0.101413583845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1836160E+00 (-0.2669577E-01)
number of electron 53.9999984 magnetization 2.0127745
augmentation part 2.5509180 magnetization -0.0289658
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
1.7912 1.1805 0.8339 0.6071
free energy = -0.101573860492E+03 energy without entropy= -0.101604048959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7528331E-01 (-0.1245944E-01)
number of electron 53.9999984 magnetization 2.0145857
augmentation part 2.5531914 magnetization -0.0106772
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
1.7855 1.2539 0.6726 0.6726 0.4996
free energy = -0.101649143801E+03 energy without entropy= -0.101674964591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2911188E-01 (-0.2150979E-02)
number of electron 53.9999984 magnetization 2.0145058
augmentation part 2.5527316 magnetization 0.0208417
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.9466 1.2195 0.7440 0.7440 0.8961 0.5957
free energy = -0.101678255680E+03 energy without entropy= -0.101699542734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3122455E-01 (-0.2704404E-02)
number of electron 53.9999984 magnetization 2.0161953
augmentation part 2.5487721 magnetization 0.0147688
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.1908 1.1304 1.1304 0.7333 0.7333 0.8142 0.5977
free energy = -0.101709480229E+03 energy without entropy= -0.101736673385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2126451E-01 (-0.7290674E-03)
number of electron 53.9999984 magnetization 2.0181602
augmentation part 2.5492451 magnetization 0.0112812
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.2262 1.7801 1.2133 0.9531 0.7312 0.5991 0.6521 0.6521
free energy = -0.101730744743E+03 energy without entropy= -0.101756942873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2016282E-01 (-0.3059335E-03)
number of electron 53.9999984 magnetization 2.0191217
augmentation part 2.5495194 magnetization 0.0203241
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
2.4251 2.1051 0.6549 0.6549 1.0423 1.0423 0.8558 0.6889 0.6013
free energy = -0.101750907561E+03 energy without entropy= -0.101775587778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.8347079E-02 (-0.9910869E-04)
number of electron 53.9999984 magnetization 2.0204585
augmentation part 2.5499506 magnetization 0.0220678
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.6741 2.0147 0.6455 0.6455 1.0961 1.0961 0.9302 0.9302 0.6147 0.6147
free energy = -0.101759254640E+03 energy without entropy= -0.101784271161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8346381E-02 (-0.4544911E-04)
number of electron 53.9999984 magnetization 2.0224350
augmentation part 2.5500618 magnetization 0.0223004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.9386 2.2139 1.6402 1.1614 0.6458 0.6458 0.9156 0.9156 0.8322 0.6006
0.6331
free energy = -0.101767601021E+03 energy without entropy= -0.101792707706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8623521E-02 (-0.7258580E-04)
number of electron 53.9999984 magnetization 2.0237405
augmentation part 2.5500601 magnetization 0.0229843
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
3.7686 2.4483 1.5880 1.4044 0.6433 0.6433 0.9812 0.9812 0.9728 0.6913
0.5994 0.6487
free energy = -0.101776224542E+03 energy without entropy= -0.101801174117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4253690E-02 (-0.3166193E-04)
number of electron 53.9999984 magnetization 2.0248926
augmentation part 2.5501607 magnetization 0.0251174
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
4.6679 2.4752 1.8569 0.6438 0.6438 1.1746 1.1746 0.9451 0.9451 0.9764
0.7090 0.6067 0.6067
free energy = -0.101780478232E+03 energy without entropy= -0.101805253932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3124783E-02 (-0.1537481E-04)
number of electron 53.9999984 magnetization 2.0256784
augmentation part 2.5501378 magnetization 0.0264179
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
5.5368 2.5115 1.8349 1.4665 1.4665 0.6438 0.6438 0.9695 0.9695 0.9471
0.7868 0.7195 0.6010 0.6010
free energy = -0.101783603015E+03 energy without entropy= -0.101808315688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1647469E-02 (-0.6177628E-05)
number of electron 53.9999984 magnetization 2.0263920
augmentation part 2.5501031 magnetization 0.0272358
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
6.2410 2.6452 2.0272 2.0272 0.6438 0.6438 1.1957 1.1957 0.9270 0.9270
0.9474 0.8005 0.6704 0.6050 0.6050
free energy = -0.101785250484E+03 energy without entropy= -0.101809942177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1119963E-02 (-0.2838422E-05)
number of electron 53.9999984 magnetization 2.0269087
augmentation part 2.5501372 magnetization 0.0276663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
6.7905 3.0065 2.1231 2.1231 1.3127 1.3127 0.6438 0.6438 0.9803 0.9803
0.8538 0.8538 0.8130 0.6510 0.6029 0.6078
free energy = -0.101786370447E+03 energy without entropy= -0.101811049589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6762069E-03 (-0.1473249E-05)
number of electron 53.9999984 magnetization 2.0273362
augmentation part 2.5501518 magnetization 0.0281195
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
7.2902 3.3861 2.4158 1.8120 1.8120 0.6438 0.6438 1.1672 1.1672 0.9283
0.9283 0.9380 0.8387 0.7309 0.6387 0.6022 0.6086
free energy = -0.101787046654E+03 energy without entropy= -0.101811706916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3480781E-03 (-0.6490229E-06)
number of electron 53.9999984 magnetization 2.0276951
augmentation part 2.5501287 magnetization 0.0284551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6134
7.7849 3.8264 2.5498 1.9587 1.9587 1.2824 1.2824 0.6438 0.6438 0.9855
0.9855 0.8624 0.8624 0.8626 0.7057 0.6013 0.6126 0.6323
free energy = -0.101787394732E+03 energy without entropy= -0.101812064100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2197090E-03 (-0.3328164E-06)
number of electron 53.9999984 magnetization 2.0279640
augmentation part 2.5501112 magnetization 0.0286919
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
8.1372 4.2624 2.6061 2.1707 1.6884 1.6884 0.6438 0.6438 1.1778 1.1778
0.9320 0.9320 1.0038 0.8264 0.8264 0.6835 0.6030 0.6055 0.6324
free energy = -0.101787614441E+03 energy without entropy= -0.101812296191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1046522E-03 (-0.1592318E-06)
number of electron 53.9999984 magnetization 2.0281575
augmentation part 2.5501260 magnetization 0.0288783
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.4002 4.6512 2.6269 2.4086 1.7173 1.7173 1.2542 1.2542 0.6438 0.6438
0.9858 0.9858 0.9296 0.9296 0.8056 0.8056 0.6735 0.6014 0.6092 0.6267
free energy = -0.101787719093E+03 energy without entropy= -0.101812401615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3907688E-04 (-0.6856513E-07)
number of electron 53.9999984 magnetization 2.0283830
augmentation part 2.5501373 magnetization 0.0291159
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
8.5881 5.0873 2.7588 2.4174 1.7960 1.6481 1.6481 1.2111 1.2111 0.6438
0.6438 1.0639 0.9384 0.9384 0.8568 0.8568 0.7409 0.6708 0.6005 0.6171
0.6171
free energy = -0.101787758170E+03 energy without entropy= -0.101812436209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3786520E-04 (-0.5901533E-07)
number of electron 53.9999984 magnetization 2.0285350
augmentation part 2.5501319 magnetization 0.0292663
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.7897 5.7885 3.2057 2.4670 2.1034 1.6756 1.6756 1.2391 1.2391 0.6438
0.6438 0.9504 0.9504 1.0307 1.0307 0.8328 0.8328 0.7190 0.6589 0.6017
0.6130 0.6192
free energy = -0.101787796035E+03 energy without entropy= -0.101812473853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2062082E-04 (-0.2752277E-07)
number of electron 53.9999984 magnetization 2.0286551
augmentation part 2.5501277 magnetization 0.0293815
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.9223 6.0689 3.4760 2.5061 1.9784 1.9784 1.3647 1.3647 1.2277 1.2277
0.6438 0.6438 1.1357 0.9364 0.9364 0.8663 0.8663 0.7805 0.7087 0.6447
0.6033 0.6060 0.6275
free energy = -0.101787816656E+03 energy without entropy= -0.101812495018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5040967E-05 (-0.1221361E-07)
number of electron 53.9999984 magnetization 2.0286551
augmentation part 2.5501277 magnetization 0.0293815
free energy = -0.101787821697E+03 energy without entropy= -0.101812500358E+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 -94.1915 2 -58.3580 3 -58.6279 4 -59.4883 5 -62.0088
6 -58.9389 7 -41.4254 8 -41.4235 9 -41.7460 10 -41.4956
11 -41.2802 12 -41.3073 13 -19.6261 14 -42.0281 15 -42.4348
16 -41.3179 17 -40.8205 18 -40.9201 19 -80.9183 20 -83.4866
21 -79.7446
E-fermi : -3.7282 XC(G=0): -0.2581 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.4871 1.00000
2 -26.2389 1.00000
3 -25.1543 1.00000
4 -20.1494 1.00000
5 -17.2402 1.00000
6 -16.1671 1.00000
7 -15.8995 1.00000
8 -14.9635 1.00000
9 -13.8511 1.00000
10 -13.2986 1.00000
11 -12.7799 1.00000
12 -12.3911 1.00000
13 -11.7369 1.00000
14 -11.4368 1.00000
15 -11.2050 1.00000
16 -11.0015 1.00000
17 -10.3447 1.00000
18 -9.8981 1.00000
19 -9.6354 1.00000
20 -7.8668 1.00000
21 -7.7206 1.00000
22 -7.4907 1.00000
23 -7.4023 1.00000
24 -7.0324 1.00000
25 -6.6012 1.00000
26 -5.8904 1.00000
27 -5.2184 1.00000
28 -3.9311 1.02658
29 -3.5476 -0.01193
30 -0.5678 -0.00000
31 -0.5083 -0.00000
32 -0.2398 -0.00000
33 -0.1423 -0.00000
34 -0.0961 -0.00000
35 0.0618 -0.00000
36 0.1863 -0.00000
37 0.2502 -0.00000
38 0.3197 -0.00000
39 0.3380 -0.00000
40 0.3812 -0.00000
41 0.3989 -0.00000
42 0.4048 -0.00000
43 0.4219 -0.00000
44 0.4354 -0.00000
45 0.5079 -0.00000
46 0.5294 -0.00000
47 0.5378 -0.00000
48 0.5922 -0.00000
49 0.6142 -0.00000
50 0.6216 -0.00000
51 0.6876 -0.00000
52 0.6941 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.4194 1.00000
2 -26.1650 1.00000
3 -25.1193 1.00000
4 -20.0489 1.00000
5 -17.1621 1.00000
6 -16.0982 1.00000
7 -15.8780 1.00000
8 -14.8510 1.00000
9 -13.7633 1.00000
10 -13.2229 1.00000
11 -12.7045 1.00000
12 -12.2775 1.00000
13 -11.6831 1.00000
14 -11.3687 1.00000
15 -11.1456 1.00000
16 -10.9278 1.00000
17 -10.2954 1.00000
18 -9.8816 1.00000
19 -9.5564 1.00000
20 -7.7011 1.00000
21 -7.6116 1.00000
22 -7.3122 1.00000
23 -6.9539 1.00000
24 -6.5487 1.00000
25 -5.8227 1.00000
26 -5.0168 1.00000
27 -3.3694 -0.01465
28 -2.5496 -0.00000
29 -0.4713 -0.00000
30 -0.4273 -0.00000
31 -0.1924 -0.00000
32 -0.0532 -0.00000
33 -0.0064 -0.00000
34 0.0958 -0.00000
35 0.2228 -0.00000
36 0.2518 -0.00000
37 0.3244 -0.00000
38 0.3651 -0.00000
39 0.4118 -0.00000
40 0.4449 -0.00000
41 0.4500 -0.00000
42 0.4718 -0.00000
43 0.5140 -0.00000
44 0.5148 -0.00000
45 0.5393 -0.00000
46 0.5902 -0.00000
47 0.6122 -0.00000
48 0.6428 -0.00000
49 0.6579 -0.00000
50 0.7009 -0.00000
51 0.7165 -0.00000
52 0.7427 -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
19.697 27.489 -0.022 -0.009 0.019 -0.042 -0.017 0.035
27.489 38.367 -0.031 -0.013 0.026 -0.058 -0.024 0.049
-0.022 -0.031 4.364 0.004 0.000 8.141 0.008 0.000
-0.009 -0.013 0.004 4.369 -0.001 0.008 8.151 -0.001
0.019 0.026 0.000 -0.001 4.366 0.000 -0.001 8.145
-0.042 -0.058 8.141 0.008 0.000 15.198 0.015 0.001
-0.017 -0.024 0.008 8.151 -0.001 0.015 15.217 -0.003
0.035 0.049 0.000 -0.001 8.145 0.001 -0.003 15.206
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.026 -0.027 0.012 -0.049 -0.051 0.022
27.412 38.262 -0.036 -0.038 0.016 -0.068 -0.071 0.030
-0.026 -0.036 4.347 -0.001 0.001 8.110 -0.002 0.001
-0.027 -0.038 -0.001 4.339 -0.005 -0.002 8.097 -0.009
0.012 0.016 0.001 -0.005 4.343 0.001 -0.009 8.103
-0.049 -0.068 8.110 -0.002 0.001 15.140 -0.004 0.002
-0.051 -0.071 -0.002 8.097 -0.009 -0.004 15.116 -0.016
0.022 0.030 0.001 -0.009 8.103 0.002 -0.016 15.128
total augmentation occupancy for first ion, spin component: 1
9.578 -5.058 -2.974 -0.789 -1.400 1.109 0.209 0.500
-5.058 3.088 2.010 0.663 0.866 -0.691 -0.138 -0.263
-2.974 2.010 6.023 -0.925 0.552 -1.926 0.327 -0.155
-0.789 0.663 -0.925 2.102 -0.198 0.330 -0.504 0.125
-1.400 0.866 0.552 -0.198 4.540 -0.165 0.113 -1.459
1.109 -0.691 -1.926 0.330 -0.165 0.652 -0.116 0.060
0.209 -0.138 0.327 -0.504 0.113 -0.116 0.142 -0.046
0.500 -0.263 -0.155 0.125 -1.459 0.060 -0.046 0.498
total augmentation occupancy for first ion, spin component: 2
0.530 -0.383 -0.023 -0.035 -0.037 0.009 -0.034 -0.009
-0.383 0.367 0.076 0.242 0.115 -0.017 0.003 0.003
-0.023 0.076 0.143 0.105 0.051 -0.050 0.004 -0.004
-0.035 0.242 0.105 0.372 0.148 -0.005 -0.040 0.002
-0.037 0.115 0.051 0.148 0.137 -0.009 -0.006 -0.025
0.009 -0.017 -0.050 -0.005 -0.009 0.018 -0.004 0.001
-0.034 0.003 0.004 -0.040 -0.006 -0.004 0.007 -0.001
-0.009 0.003 -0.004 0.002 -0.025 0.001 -0.001 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 1572.92963 2718.23034 500.66312 292.30308 -625.28079 -457.03335
Hartree 2066.01346 3080.81658 1528.25210 136.86398 -500.44351 -362.75515
E(xc) -216.43180 -216.03796 -217.64068 0.39616 -0.29877 -0.10239
Local -4187.17937 -6318.91124 -2635.79558 -397.45367 1125.83027 813.31752
n-local -89.11134 -88.33032 -94.93544 -0.34522 -2.20961 -0.56964
augment 12.93303 12.41505 16.63195 -0.88589 0.43897 0.55947
Kinetic 858.64839 853.97146 896.52877 -12.00499 5.53376 2.21550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.7461440 43.0980689 -5.3516225 18.8734624 3.5703174 -4.3680511
in kB 2.5028872 5.7542291 -0.7145207 2.5198861 0.4766901 -0.5831994
external PRESSURE = 2.5141985 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
-----------------------------------------------------------------------------------------------
-.690E+02 -.222E+02 -.784E+02 0.636E+02 0.253E+02 0.848E+02 0.312E+01 0.214E+01 -.677E+01 -.212E-04 -.345E-04 -.384E-04
0.351E+02 -.175E+02 0.110E+03 -.451E+02 -.610E+01 -.113E+03 -.322E+01 -.207E+01 -.445E+01 -.278E-04 -.544E-04 -.115E-04
-.918E+02 -.268E+03 -.117E+01 0.101E+03 0.289E+03 0.487E+01 0.371E+01 0.510E+01 0.194E+01 -.230E-04 -.628E-04 -.171E-04
0.165E+03 0.157E+03 -.114E+03 -.174E+03 -.158E+03 0.118E+03 0.643E+01 0.143E+01 -.219E+01 -.228E-05 -.358E-04 -.430E-04
-.325E+03 -.129E+03 0.457E+02 0.340E+03 0.153E+03 -.502E+02 -.522E+01 -.686E+01 0.113E+01 -.405E-04 -.295E-04 -.212E-04
0.195E+03 -.196E+03 -.253E+02 -.198E+03 0.205E+03 0.262E+02 0.288E+01 -.462E+01 0.222E+00 -.161E-04 -.381E-04 -.379E-05
0.232E+02 0.490E-01 0.838E+02 -.243E+02 -.269E+00 -.855E+02 0.205E+01 0.133E+01 0.348E+01 -.330E-05 -.740E-05 0.277E-05
-.546E+01 -.763E+02 0.368E+02 0.545E+01 0.793E+02 -.388E+02 0.379E+00 -.386E+01 0.249E+01 -.668E-05 -.609E-05 -.699E-05
-.454E+02 -.507E+02 -.488E+02 0.473E+02 0.518E+02 0.519E+02 -.282E+01 -.895E+00 -.349E+01 -.109E-05 -.101E-04 0.924E-06
0.191E+02 0.723E+02 -.460E+02 -.190E+02 -.766E+02 0.484E+02 0.342E+00 0.450E+01 -.288E+01 -.238E-05 0.176E-05 -.170E-04
0.366E+02 -.165E+02 -.735E+02 -.377E+02 0.194E+02 0.764E+02 0.102E+01 -.376E+01 -.331E+01 -.591E-05 -.490E-05 -.145E-04
0.760E+02 0.324E+02 0.258E+02 -.793E+02 -.323E+02 -.288E+02 0.427E+01 -.142E+00 0.313E+01 0.694E-05 -.290E-05 0.404E-06
0.428E+01 0.215E-01 0.226E+00 -.428E+01 -.214E-01 -.226E+00 -.202E-02 0.192E-03 0.198E-04 0.132E-05 0.176E-05 0.248E-05
-.444E+02 -.309E+02 0.660E+02 0.455E+02 0.317E+02 -.686E+02 0.252E+00 -.244E+01 0.346E+01 -.671E-05 -.733E-05 -.193E-05
-.520E+02 -.458E+02 -.492E+02 0.534E+02 0.481E+02 0.522E+02 -.227E-01 -.351E+01 -.314E+01 -.746E-05 -.499E-05 -.733E-05
0.899E+02 -.241E+02 0.215E+01 -.961E+02 0.243E+02 -.242E+01 0.566E+01 -.492E+00 0.277E+00 -.517E-05 -.345E-05 0.190E-05
0.127E+02 -.518E+02 -.690E+02 -.119E+02 0.538E+02 0.727E+02 -.147E+01 -.184E+01 -.431E+01 -.809E-05 -.466E-05 0.198E-07
0.204E+02 -.680E+02 0.439E+02 -.192E+02 0.712E+02 -.470E+02 -.194E+01 -.324E+01 0.340E+01 -.458E-05 -.707E-05 -.192E-05
-.111E+03 0.282E+03 -.559E+01 0.136E+03 -.310E+03 -.491E+01 -.248E+02 0.246E+02 0.984E+01 0.144E-05 -.657E-04 -.647E-04
-.152E+03 0.290E+03 0.266E+02 0.121E+03 -.352E+03 -.231E+02 0.232E+02 0.453E+02 -.139E+01 -.713E-04 -.145E-03 0.316E-04
0.200E+03 0.790E+02 0.637E+02 -.204E+03 -.117E+03 -.728E+02 0.559E+01 0.333E+02 0.891E+01 -.304E-04 -.337E-04 -.435E-04
-----------------------------------------------------------------------------------------------
-.195E+02 -.839E+02 -.634E+01 0.568E-13 -.327E-12 0.142E-13 0.195E+02 0.839E+02 0.635E+01 -.274E-03 -.555E-03 -.253E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37924 9.64891 10.53888 -2.295439 5.180017 -0.378003
6.62648 11.37947 9.41317 -13.182797 -25.674675 -7.740499
7.11103 12.32469 9.63985 12.671526 26.099479 5.639678
4.73795 7.90954 11.33649 -2.531915 -0.083026 1.870749
8.72690 10.30812 9.74043 9.301963 17.456964 -3.426066
4.20513 11.31355 10.29861 -0.226037 4.566049 1.143027
6.04981 11.04132 8.42547 0.890747 1.110823 1.730813
7.03948 13.28909 9.01045 0.364642 -0.877574 0.490575
7.82018 12.52320 10.52529 -0.974432 0.179218 -0.360504
4.70038 6.95878 11.92334 0.505555 0.229696 -0.472625
4.53066 8.74193 12.08177 -0.075929 -0.818676 -0.421374
3.84493 7.91794 10.65085 0.886476 -0.057402 0.128770
24.63800 9.97799 9.70482 -0.001280 0.000864 -0.000598
8.72215 10.94025 8.71452 1.297065 -1.593328 0.870436
8.78339 11.13649 10.55646 1.375912 -1.230936 -0.115604
3.11847 11.37998 10.24529 -0.559661 -0.321320 0.009537
4.53663 11.74807 11.30045 -0.626567 0.209579 -0.641009
4.62613 12.02860 9.53242 -0.705488 -0.040751 0.343057
5.96343 8.14925 10.74295 1.009021 -3.319199 -0.662825
8.09259 9.43482 9.87090 -8.356499 -16.621078 2.148735
4.71355 10.11898 10.16860 1.233136 -4.394726 -0.156269
-----------------------------------------------------------------------------------
total drift: 0.019628 -0.013221 0.010531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.7878216968 eV
energy without entropy= -101.8125003578 energy(sigma->0) = -101.79604792
d Force =-0.6700436E+01[-0.194E+02, 0.597E+01] d Energy =-0.3070476E+01-0.363E+01
d Force =-0.1898115E+03[-0.224E+03,-0.155E+03] d Ewald =-0.1835147E+03-0.630E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.070476 1 .order 6.700436 -5.966731 19.367603
(g-gl).g = 0.597E+01 g.g = 0.597E+01 gl.gl = 0.000E+00
g(Force) = 0.597E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.44813 (harmonic = 0.23552) maximal distance =0.07953461
next E = -106.521906 (d E = -1.66361)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4538741E+01 (-0.2664879E+02)
number of electron 53.9999937 magnetization 2.0124661
augmentation part 2.4348493 magnetization 0.2640748
free energy = -0.106326557573E+03 energy without entropy= -0.106322181712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.2059352E+00 (-0.1588998E+01)
number of electron 53.9999936 magnetization 2.0131867
augmentation part 2.3875231 magnetization 0.0065916
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
0.5032
free energy = -0.106120622352E+03 energy without entropy= -0.106132843577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1917851E+00 (-0.1267240E+00)
number of electron 53.9999936 magnetization 2.0122975
augmentation part 2.3851762 magnetization 0.0424468
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
0.6301 0.6301
free energy = -0.106312407433E+03 energy without entropy= -0.106282166236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3272803E-01 (-0.1551661E+00)
number of electron 53.9999937 magnetization 2.0122369
augmentation part 2.3991559 magnetization 0.0597249
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
0.7483 0.4951 0.4951
free energy = -0.106345135467E+03 energy without entropy= -0.106321394861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) : 0.1087484E+00 (-0.4410572E-01)
number of electron 53.9999937 magnetization 2.0103609
augmentation part 2.3899222 magnetization 0.0459895
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
1.2864 1.2864 0.4960 0.4960
free energy = -0.106236387031E+03 energy without entropy= -0.106187942825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8316588E-02 (-0.1286309E-01)
number of electron 53.9999937 magnetization 2.0092316
augmentation part 2.3854197 magnetization 0.0374205
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
1.9537 1.3074 0.4922 0.4922 0.7037
free energy = -0.106244703619E+03 energy without entropy= -0.106211331186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1679272E-01 (-0.8689655E-02)
number of electron 53.9999937 magnetization 2.0087043
augmentation part 2.3884676 magnetization 0.0417961
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
2.2209 1.1554 0.4962 0.4962 0.7553 0.7553
free energy = -0.106261496336E+03 energy without entropy= -0.106215638170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1209744E-01 (-0.8259740E-03)
number of electron 53.9999937 magnetization 2.0078491
augmentation part 2.3876744 magnetization 0.0405377
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.3397 1.2047 1.2047 0.4953 0.4953 0.7701 0.6582
free energy = -0.106273593773E+03 energy without entropy= -0.106227620679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1102398E-01 (-0.2748343E-03)
number of electron 53.9999937 magnetization 2.0070856
augmentation part 2.3888748 magnetization 0.0403917
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
2.4003 1.4229 1.4229 0.4953 0.4953 0.8110 0.8110 0.6165
free energy = -0.106284617751E+03 energy without entropy= -0.106238015926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6866024E-02 (-0.7208168E-04)
number of electron 53.9999937 magnetization 2.0061758
augmentation part 2.3885869 magnetization 0.0392511
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.4146 2.0175 0.4954 0.4954 1.1392 1.1392 0.8604 0.7429 0.6207
free energy = -0.106291483775E+03 energy without entropy= -0.106245031122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6110342E-02 (-0.5572975E-04)
number of electron 53.9999937 magnetization 2.0055463
augmentation part 2.3881164 magnetization 0.0386786
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.6120 2.1943 1.1912 1.1912 0.4954 0.4954 0.8362 0.8362 0.6577 0.6447
free energy = -0.106297594116E+03 energy without entropy= -0.106251248385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3549438E-02 (-0.1905994E-04)
number of electron 53.9999937 magnetization 2.0043088
augmentation part 2.3881404 magnetization 0.0374604
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.8849 2.3551 0.4954 0.4954 1.3011 1.3011 1.0853 1.0853 0.8322 0.6776
0.6154
free energy = -0.106301143555E+03 energy without entropy= -0.106254821122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5515369E-02 (-0.3683484E-04)
number of electron 53.9999937 magnetization 2.0036021
augmentation part 2.3882199 magnetization 0.0366716
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
3.7722 2.5359 1.7799 0.4954 0.4954 1.1426 1.1426 0.8962 0.8962 0.8258
0.6336 0.6336
free energy = -0.106306658924E+03 energy without entropy= -0.106260400259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2272585E-02 (-0.1448821E-04)
number of electron 53.9999937 magnetization 2.0031231
augmentation part 2.3880594 magnetization 0.0362555
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.5169 2.4920 1.8844 0.4954 0.4954 1.1674 1.1674 1.0069 1.0069 0.7824
0.7824 0.6243 0.6243
free energy = -0.106308931509E+03 energy without entropy= -0.106262630393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1283284E-02 (-0.4602767E-05)
number of electron 53.9999937 magnetization 2.0025608
augmentation part 2.3879787 magnetization 0.0357111
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
5.0108 2.5613 1.8532 0.4954 0.4954 1.4281 1.1771 1.1771 0.9403 0.9403
0.8148 0.7344 0.6249 0.6249
free energy = -0.106310214793E+03 energy without entropy= -0.106263916795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1313642E-02 (-0.3510837E-05)
number of electron 53.9999937 magnetization 2.0021170
augmentation part 2.3880099 magnetization 0.0352332
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
5.6897 2.7173 1.9601 1.9601 1.1825 1.1825 0.4954 0.4954 0.9881 0.9881
0.8223 0.8223 0.6784 0.6255 0.6255
free energy = -0.106311528435E+03 energy without entropy= -0.106265264014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7675810E-03 (-0.1479157E-05)
number of electron 53.9999937 magnetization 2.0017527
augmentation part 2.3880075 magnetization 0.0348730
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
6.4655 2.7029 2.4598 1.8284 0.4954 0.4954 1.1800 1.1172 1.1172 0.9655
0.9655 0.8292 0.8292 0.6665 0.6237 0.6237
free energy = -0.106312296016E+03 energy without entropy= -0.106266026897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4477878E-03 (-0.8904930E-06)
number of electron 53.9999937 magnetization 2.0014322
augmentation part 2.3879920 magnetization 0.0345574
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
7.2183 3.0003 2.5516 1.6959 1.6959 0.4954 0.4954 1.1742 1.1742 0.9795
0.9795 0.8455 0.8455 0.7944 0.6554 0.6209 0.6209
free energy = -0.106312743804E+03 energy without entropy= -0.106266472267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2675186E-03 (-0.4475754E-06)
number of electron 53.9999937 magnetization 2.0011463
augmentation part 2.3879829 magnetization 0.0342717
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
7.7000 3.4551 2.2390 2.2390 1.8403 0.4954 0.4954 1.2358 1.0930 1.0930
0.9656 0.9656 0.8653 0.8653 0.7271 0.6569 0.6181 0.6181
free energy = -0.106313011322E+03 energy without entropy= -0.106266736424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1624289E-03 (-0.2724785E-06)
number of electron 53.9999937 magnetization 2.0009643
augmentation part 2.3879910 magnetization 0.0340967
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
8.0756 4.0287 2.4140 2.4140 1.6582 1.4563 0.4954 0.4954 1.1694 1.1694
0.9758 0.9758 0.8723 0.8432 0.8432 0.7080 0.6474 0.6211 0.6211
free energy = -0.106313173751E+03 energy without entropy= -0.106266892366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6465774E-04 (-0.1114402E-06)
number of electron 53.9999937 magnetization 2.0007944
augmentation part 2.3879979 magnetization 0.0339280
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
8.3215 4.4334 2.6506 2.0709 2.0709 1.4591 1.4591 0.4954 0.4954 0.9766
0.9766 1.1005 1.1005 0.8725 0.8725 0.7530 0.7017 0.6296 0.6296 0.6171
free energy = -0.106313238409E+03 energy without entropy= -0.106266959384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4291664E-04 (-0.5272470E-07)
number of electron 53.9999937 magnetization 2.0006560
augmentation part 2.3879980 magnetization 0.0337873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
8.5651 5.0645 2.7663 2.2997 2.2997 1.4884 1.4884 0.4954 0.4954 1.1588
1.1588 0.9801 0.9801 0.9105 0.9105 0.8055 0.8055 0.6801 0.6270 0.6270
0.6177
free energy = -0.106313281326E+03 energy without entropy= -0.106267005029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2298253E-04 (-0.2832478E-07)
number of electron 53.9999937 magnetization 2.0005623
augmentation part 2.3879970 magnetization 0.0336936
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
8.7300 5.5326 2.9434 2.6356 1.8426 1.5929 1.4519 1.4519 0.4954 0.4954
0.9824 0.9824 1.1240 1.1240 0.9040 0.9040 0.7702 0.7702 0.6674 0.6273
0.6273 0.6180
free energy = -0.106313304308E+03 energy without entropy= -0.106267026908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1318578E-04 (-0.1133450E-07)
number of electron 53.9999937 magnetization 2.0004407
augmentation part 2.3879960 magnetization 0.0335728
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
8.8019 5.9640 3.1960 2.6194 1.9897 1.9897 1.5324 1.5324 0.4954 0.4954
1.1686 1.1686 0.9807 0.9807 0.9456 0.9456 0.8326 0.8326 0.7351 0.6603
0.6257 0.6257 0.6177
free energy = -0.106313317494E+03 energy without entropy= -0.106267039674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1595587E-04 (-0.1040190E-07)
number of electron 53.9999937 magnetization 2.0003848
augmentation part 2.3879945 magnetization 0.0335168
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
8.9073 6.3627 3.6205 2.4583 2.4583 2.0104 1.4590 1.4590 0.4954 0.4954
1.2166 1.2166 0.9805 0.9805 1.0152 0.9399 0.9399 0.8005 0.8005 0.7129
0.6560 0.6237 0.6237 0.6176
free energy = -0.106313333450E+03 energy without entropy= -0.106267056311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5019102E-05 (-0.3358860E-08)
number of electron 53.9999937 magnetization 2.0003848
augmentation part 2.3879945 magnetization 0.0335168
free energy = -0.106313338469E+03 energy without entropy= -0.106267061215E+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 -94.3507 2 -58.9867 3 -58.9550 4 -59.1763 5 -60.8153
6 -59.1926 7 -42.1838 8 -42.1385 9 -42.3579 10 -41.4962
11 -41.5399 12 -41.2968 13 -20.3254 14 -42.5004 15 -42.7284
16 -41.7207 17 -41.6162 18 -41.6249 19 -80.1701 20 -81.5023
21 -79.8382
E-fermi : -4.5615 XC(G=0): -0.2529 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6855 1.00000
2 -25.0680 1.00000
3 -24.2283 1.00000
4 -19.6936 1.00000
5 -16.7381 1.00000
6 -16.2831 1.00000
7 -16.0483 1.00000
8 -14.3563 1.00000
9 -13.6970 1.00000
10 -12.1131 1.00000
11 -11.9708 1.00000
12 -11.4950 1.00000
13 -11.2632 1.00000
14 -10.8433 1.00000
15 -10.5356 1.00000
16 -10.4293 1.00000
17 -10.1022 1.00000
18 -9.7298 1.00000
19 -9.5383 1.00000
20 -8.3776 1.00000
21 -7.5291 1.00000
22 -7.5044 1.00000
23 -7.1671 1.00000
24 -6.8679 1.00000
25 -6.5205 1.00000
26 -6.3300 1.00000
27 -5.6010 1.00000
28 -4.6117 0.70540
29 -4.5112 0.29460
30 -1.2713 -0.00000
31 -0.5686 -0.00000
32 -0.3293 -0.00000
33 -0.2072 -0.00000
34 -0.0265 -0.00000
35 0.0414 -0.00000
36 0.1767 -0.00000
37 0.2260 -0.00000
38 0.2824 -0.00000
39 0.3293 -0.00000
40 0.3458 -0.00000
41 0.3737 -0.00000
42 0.3894 -0.00000
43 0.4181 -0.00000
44 0.4435 -0.00000
45 0.4821 -0.00000
46 0.5060 -0.00000
47 0.5387 -0.00000
48 0.5503 -0.00000
49 0.5620 -0.00000
50 0.6020 -0.00000
51 0.6278 -0.00000
52 0.6603 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5837 1.00000
2 -25.0356 1.00000
3 -24.1974 1.00000
4 -19.6720 1.00000
5 -16.5861 1.00000
6 -16.2699 1.00000
7 -15.8921 1.00000
8 -14.3114 1.00000
9 -13.5501 1.00000
10 -12.0310 1.00000
11 -11.8898 1.00000
12 -11.4419 1.00000
13 -11.2188 1.00000
14 -10.7822 1.00000
15 -10.4558 1.00000
16 -10.3601 1.00000
17 -10.0573 1.00000
18 -9.6646 1.00000
19 -9.5296 1.00000
20 -8.1392 1.00000
21 -7.4323 1.00000
22 -7.1116 1.00000
23 -6.8196 1.00000
24 -6.4289 1.00000
25 -6.2706 1.00000
26 -5.5037 1.00000
27 -3.5654 -0.00000
28 -3.4449 -0.00000
29 -1.2342 -0.00000
30 -0.4860 -0.00000
31 -0.2351 -0.00000
32 -0.1096 -0.00000
33 0.0385 -0.00000
34 0.1506 -0.00000
35 0.2797 -0.00000
36 0.3018 -0.00000
37 0.3405 -0.00000
38 0.4282 -0.00000
39 0.4754 -0.00000
40 0.4913 -0.00000
41 0.5127 -0.00000
42 0.5232 -0.00000
43 0.5502 -0.00000
44 0.5600 -0.00000
45 0.6019 -0.00000
46 0.6234 -0.00000
47 0.6527 -0.00000
48 0.6884 -0.00000
49 0.7009 -0.00000
50 0.7283 -0.00000
51 0.7590 -0.00000
52 0.7764 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
19.698 27.490 -0.004 0.015 0.015 -0.008 0.027 0.028
27.490 38.369 -0.005 0.020 0.021 -0.011 0.037 0.039
-0.004 -0.005 4.357 0.004 -0.000 8.129 0.007 -0.000
0.015 0.020 0.004 4.365 0.000 0.007 8.144 0.000
0.015 0.021 -0.000 0.000 4.358 -0.000 0.000 8.132
-0.008 -0.011 8.129 0.007 -0.000 15.177 0.014 -0.000
0.027 0.037 0.007 8.144 0.000 0.014 15.205 0.000
0.028 0.039 -0.000 0.000 8.132 -0.000 0.000 15.183
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.008 0.002 0.011 -0.016 0.003 0.021
27.420 38.273 -0.012 0.003 0.016 -0.023 0.005 0.029
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0.002 0.003 -0.000 4.338 -0.001 -0.000 8.095 -0.002
0.011 0.016 -0.000 -0.001 4.340 -0.001 -0.002 8.098
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0.003 0.005 -0.000 8.095 -0.002 -0.000 15.113 -0.004
0.021 0.029 -0.001 -0.002 8.098 -0.001 -0.004 15.119
total augmentation occupancy for first ion, spin component: 1
7.877 -3.879 -1.303 -1.606 -0.684 0.505 0.559 0.268
-3.879 2.233 0.974 1.071 0.402 -0.333 -0.311 -0.142
-1.303 0.974 4.622 -0.644 0.172 -1.383 0.222 -0.035
-1.606 1.071 -0.644 2.230 -0.226 0.217 -0.525 0.093
-0.684 0.402 0.172 -0.226 4.228 -0.039 0.088 -1.327
0.505 -0.333 -1.383 0.217 -0.039 0.443 -0.069 0.012
0.559 -0.311 0.222 -0.525 0.088 -0.069 0.149 -0.031
0.268 -0.142 -0.035 0.093 -1.327 0.012 -0.031 0.440
total augmentation occupancy for first ion, spin component: 2
0.416 -0.248 0.013 -0.013 0.002 -0.006 -0.014 -0.004
-0.248 0.198 0.050 0.170 0.037 -0.005 -0.008 -0.001
0.013 0.050 0.123 0.137 0.023 -0.034 -0.005 -0.002
-0.013 0.170 0.137 0.446 0.038 -0.010 -0.039 0.002
0.002 0.037 0.023 0.038 0.094 -0.004 -0.001 -0.027
-0.006 -0.005 -0.034 -0.010 -0.004 0.011 -0.001 0.000
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-0.004 -0.001 -0.002 0.002 -0.027 0.000 -0.001 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 1523.11630 2609.62985 549.67672 256.85980 -595.41440 -441.77199
Hartree 2038.35386 3052.93508 1501.08080 147.05277 -482.13533 -364.51655
E(xc) -213.84856 -213.51374 -214.95662 0.33849 -0.24497 -0.05127
Local -4120.71117 -6211.55721 -2639.58604 -389.72445 1077.58498 803.12293
n-local -86.90064 -85.24705 -92.44158 0.54102 -2.47316 -1.99966
augment 13.31767 13.15088 15.82286 -0.44555 0.19493 0.60279
Kinetic 848.85618 839.03446 873.63929 -15.14343 2.50987 2.02352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.1277945 5.3764267 -5.8204334 -0.5213441 0.0219352 -2.5902267
in kB 0.4176068 0.7178324 -0.7771139 -0.0696071 0.0029287 -0.3458335
external PRESSURE = 0.1194418 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
-----------------------------------------------------------------------------------------------
-.636E+02 -.255E+02 -.130E+03 0.594E+02 0.277E+02 0.128E+03 0.256E+01 -.316E+01 -.455E+00 0.515E-04 -.195E-04 -.200E-04
0.215E+02 -.457E+02 0.106E+03 -.223E+02 0.393E+02 -.105E+03 -.112E+01 0.261E+01 -.164E+01 0.727E-04 0.553E-04 -.281E-04
-.803E+02 -.236E+03 0.897E+01 0.818E+02 0.241E+03 -.858E+01 0.502E+00 0.633E+00 0.631E+00 0.521E-04 0.109E-04 -.198E-04
0.153E+03 0.149E+03 -.116E+03 -.159E+03 -.150E+03 0.119E+03 0.596E+01 0.102E+01 -.211E+01 0.222E-04 -.170E-04 0.338E-05
-.289E+03 -.709E+02 0.358E+02 0.295E+03 0.781E+02 -.377E+02 -.744E+01 -.639E+01 0.161E+01 0.516E-04 -.716E-05 -.673E-05
0.181E+03 -.178E+03 -.260E+02 -.183E+03 0.183E+03 0.264E+02 0.219E+01 -.509E+01 0.353E-01 -.726E-05 0.398E-04 -.811E-05
0.226E+02 -.269E+01 0.866E+02 -.246E+02 0.195E+01 -.899E+02 0.224E+01 0.121E+01 0.444E+01 0.954E-05 0.791E-05 -.738E-05
-.229E+01 -.760E+02 0.375E+02 0.208E+01 0.797E+02 -.404E+02 0.779E+00 -.433E+01 0.286E+01 0.751E-05 0.355E-05 -.293E-05
-.453E+02 -.484E+02 -.499E+02 0.474E+02 0.495E+02 0.536E+02 -.317E+01 -.646E+00 -.403E+01 0.124E-04 -.658E-07 -.566E-05
0.181E+02 0.728E+02 -.462E+02 -.179E+02 -.777E+02 0.490E+02 0.168E+00 0.477E+01 -.290E+01 0.180E-05 0.112E-04 -.313E-05
0.345E+02 -.179E+02 -.740E+02 -.356E+02 0.215E+02 0.775E+02 0.890E+00 -.407E+01 -.349E+01 0.133E-05 -.164E-04 -.191E-05
0.761E+02 0.328E+02 0.266E+02 -.801E+02 -.327E+02 -.301E+02 0.433E+01 -.115E+00 0.353E+01 0.895E-05 -.396E-05 0.854E-05
0.428E+01 0.163E-01 0.224E+00 -.428E+01 -.167E-01 -.225E+00 -.666E-03 0.815E-03 0.153E-03 -.302E-05 -.723E-06 -.832E-06
-.404E+02 -.308E+02 0.683E+02 0.410E+02 0.324E+02 -.725E+02 0.794E+00 -.271E+01 0.434E+01 0.837E-05 -.679E-05 0.202E-04
-.482E+02 -.444E+02 -.513E+02 0.491E+02 0.473E+02 0.553E+02 0.375E+00 -.373E+01 -.386E+01 0.120E-04 -.118E-04 -.206E-04
0.890E+02 -.231E+02 0.224E+01 -.952E+02 0.232E+02 -.254E+01 0.574E+01 -.288E+00 0.326E+00 -.106E-04 0.250E-05 -.310E-05
0.126E+02 -.505E+02 -.697E+02 -.114E+02 0.527E+02 0.743E+02 -.154E+01 -.190E+01 -.479E+01 0.460E-05 0.103E-04 0.743E-05
0.195E+02 -.674E+02 0.446E+02 -.179E+02 0.708E+02 -.482E+02 -.210E+01 -.335E+01 0.377E+01 0.864E-05 0.151E-04 -.107E-04
-.100E+03 0.281E+03 0.253E+01 0.124E+03 -.305E+03 -.185E+02 -.233E+02 0.238E+02 0.169E+02 -.511E-04 -.475E-04 0.497E-04
-.187E+03 0.245E+03 0.388E+02 0.175E+03 -.283E+03 -.450E+02 0.124E+02 0.375E+02 0.635E+01 0.231E-03 0.990E-04 -.426E-04
0.216E+03 0.682E+02 0.728E+02 -.224E+03 -.101E+03 -.836E+02 0.799E+01 0.330E+02 0.115E+02 -.605E-05 -.408E-04 -.310E-04
-----------------------------------------------------------------------------------------------
-.823E+01 -.688E+02 -.330E+02 0.853E-13 0.711E-13 -.284E-13 0.824E+01 0.688E+02 0.330E+02 0.478E-03 0.837E-04 -.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41678 9.76592 10.62851 -1.714168 -0.934711 -2.591737
6.56628 11.28152 9.40528 -1.971148 -3.794225 -1.521892
7.16257 12.37323 9.64422 1.933523 5.246687 1.022235
4.70356 7.91523 11.35504 -0.160167 0.001767 0.391362
8.81084 10.39200 9.71906 -1.261627 0.796312 -0.220834
4.21594 11.34615 10.30370 0.028417 0.631436 0.408840
6.05899 11.04105 8.42057 0.230171 0.465144 1.053972
7.02315 13.28938 9.01972 0.561141 -0.534425 0.019385
7.84282 12.50248 10.52790 -1.038992 0.494213 -0.352788
4.69175 6.96967 11.91985 0.415544 -0.111588 -0.143456
4.53878 8.74433 12.07612 -0.231661 -0.453080 -0.090583
3.84836 7.91834 10.65369 0.335203 -0.027802 0.015966
24.63805 9.97800 9.70481 -0.001156 0.000489 -0.000242
8.68816 10.95116 8.73933 1.455150 -1.095213 0.140379
8.74902 11.14693 10.54000 1.304355 -0.797439 0.175255
3.12957 11.38527 10.24442 -0.457993 -0.254916 0.020920
4.53706 11.73913 11.29318 -0.304206 0.251363 -0.226996
4.63703 12.02182 9.53278 -0.540873 0.082901 0.168221
5.97187 8.11754 10.68478 0.479830 0.097996 0.898426
8.02245 9.35412 9.86722 0.818448 -0.524002 0.157500
4.71348 10.03773 10.14082 0.120209 0.459093 0.676066
-----------------------------------------------------------------------------------
total drift: 0.016288 -0.001575 0.000241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.3133384689 eV
energy without entropy= -106.2670612152 energy(sigma->0) = -106.29791272
d Force = 0.5420811E+01[ 0.153E+00, 0.107E+02] d Energy = 0.4525517E+01 0.895E+00
d Force = 0.1107376E+03[ 0.978E+02, 0.124E+03] d Ewald = 0.1094000E+03 0.134E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3906289E+01 (-0.4245272E+02)
number of electron 54.0000002 magnetization 2.0002861
augmentation part 2.5270226 magnetization 0.0156839
free energy = -0.102407044500E+03 energy without entropy= -0.102413983346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1452795E+01 (-0.1903466E+01)
number of electron 54.0000005 magnetization 2.0002697
augmentation part 2.6134923 magnetization 0.0094333
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
0.8498
free energy = -0.103859839527E+03 energy without entropy= -0.103865641147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.5139026E-01 (-0.9886710E-01)
number of electron 54.0000004 magnetization 2.0002457
augmentation part 2.5659674 magnetization 0.0086442
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
1.0351 1.0351
free energy = -0.103808449262E+03 energy without entropy= -0.103814287019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7215110E-01 (-0.3641458E-01)
number of electron 54.0000004 magnetization 2.0002281
augmentation part 2.5530080 magnetization 0.0113809
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
1.4443 1.3364 0.6635
free energy = -0.103880600366E+03 energy without entropy= -0.103886659799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1252402E+00 (-0.2121328E-01)
number of electron 54.0000004 magnetization 2.0002472
augmentation part 2.5505685 magnetization 0.0156529
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.0272 1.1688 0.8979 0.6242
free energy = -0.104005840559E+03 energy without entropy= -0.104013234403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5070663E-01 (-0.5371896E-02)
number of electron 54.0000004 magnetization 2.0002799
augmentation part 2.5493946 magnetization 0.0175443
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.1558 1.0112 1.0112 0.9858 0.5978
free energy = -0.104056547185E+03 energy without entropy= -0.104065128040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2448719E-01 (-0.8280599E-03)
number of electron 54.0000004 magnetization 2.0003018
augmentation part 2.5473260 magnetization 0.0184044
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.2304 1.3034 1.3034 0.8747 0.8747 0.5969
free energy = -0.104081034372E+03 energy without entropy= -0.104089500542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2537522E-01 (-0.6580920E-03)
number of electron 54.0000004 magnetization 2.0003068
augmentation part 2.5470181 magnetization 0.0187351
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.3724 1.4054 1.4054 0.9576 0.9576 0.6925 0.6080
free energy = -0.104106409589E+03 energy without entropy= -0.104114565971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8216627E-02 (-0.8262643E-04)
number of electron 54.0000004 magnetization 2.0003189
augmentation part 2.5475137 magnetization 0.0186930
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.5903 1.6994 1.3099 0.9779 0.9779 0.9735 0.6063 0.6718
free energy = -0.104114626216E+03 energy without entropy= -0.104122835333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6423065E-02 (-0.5338038E-04)
number of electron 54.0000004 magnetization 2.0003340
augmentation part 2.5476579 magnetization 0.0186117
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.6591 2.0802 1.1788 1.1788 0.9783 0.9783 0.8105 0.6086 0.6545
free energy = -0.104121049281E+03 energy without entropy= -0.104129436064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4416414E-02 (-0.2760493E-04)
number of electron 54.0000004 magnetization 2.0003575
augmentation part 2.5478046 magnetization 0.0186334
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
3.0154 2.2369 1.3850 1.3850 0.9991 0.9991 0.8484 0.8172 0.6135 0.6381
free energy = -0.104125465695E+03 energy without entropy= -0.104133849226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5989263E-02 (-0.5473200E-04)
number of electron 54.0000004 magnetization 2.0003737
augmentation part 2.5477359 magnetization 0.0186209
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
4.0576 2.4213 1.8521 0.9793 0.9793 1.0506 1.0506 1.0618 0.7302 0.6099
0.6431
free energy = -0.104131454958E+03 energy without entropy= -0.104139782289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2948633E-02 (-0.2579633E-04)
number of electron 54.0000004 magnetization 2.0003876
augmentation part 2.5477410 magnetization 0.0186020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
4.6945 2.5778 1.6847 1.3269 0.9559 0.9559 1.0792 1.0792 0.8279 0.7177
0.6206 0.6206
free energy = -0.104134403592E+03 energy without entropy= -0.104142776451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1676503E-02 (-0.7414640E-05)
number of electron 54.0000004 magnetization 2.0004016
augmentation part 2.5477366 magnetization 0.0186232
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
5.4137 2.6418 1.8125 1.8125 0.9486 0.9486 1.1703 0.9921 0.9921 0.7999
0.6924 0.6141 0.6141
free energy = -0.104136080095E+03 energy without entropy= -0.104144479639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1291028E-02 (-0.5929002E-05)
number of electron 54.0000004 magnetization 2.0004116
augmentation part 2.5477681 magnetization 0.0186345
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
6.1379 2.6519 2.3526 1.5042 1.5042 0.9436 0.9436 1.0272 1.0272 0.8695
0.8695 0.6725 0.6148 0.6148
free energy = -0.104137371122E+03 energy without entropy= -0.104145768110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6444925E-03 (-0.2241201E-05)
number of electron 54.0000004 magnetization 2.0004204
augmentation part 2.5477930 magnetization 0.0186394
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
6.8305 2.9631 2.5704 1.6193 1.6193 0.9451 0.9451 1.1380 0.9714 0.9714
0.8883 0.7476 0.6158 0.6253 0.6496
free energy = -0.104138015615E+03 energy without entropy= -0.104146406152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5143011E-03 (-0.1165883E-05)
number of electron 54.0000004 magnetization 2.0004281
augmentation part 2.5477827 magnetization 0.0186462
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
7.3639 3.4085 2.5741 1.9265 1.3987 1.3987 0.9430 0.9430 1.0564 1.0564
0.9057 0.8495 0.7268 0.6417 0.6192 0.6192
free energy = -0.104138529916E+03 energy without entropy= -0.104146921961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2476589E-03 (-0.6707843E-06)
number of electron 54.0000004 magnetization 2.0004342
augmentation part 2.5477672 magnetization 0.0186530
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
7.8198 3.9853 2.5677 2.2191 1.5161 1.5161 0.9453 0.9453 1.0205 1.0205
0.9633 0.9633 0.7987 0.6928 0.6444 0.6148 0.6148
free energy = -0.104138777575E+03 energy without entropy= -0.104147173248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1381306E-03 (-0.3185964E-06)
number of electron 54.0000004 magnetization 2.0004386
augmentation part 2.5477606 magnetization 0.0186570
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
8.1393 4.3403 2.5018 2.5018 1.5755 1.5755 0.9435 0.9435 1.0650 1.0650
1.0636 0.9772 0.8291 0.8291 0.6899 0.6139 0.6249 0.6249
free energy = -0.104138915705E+03 energy without entropy= -0.104147310479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6949136E-04 (-0.1156236E-06)
number of electron 54.0000004 magnetization 2.0004426
augmentation part 2.5477652 magnetization 0.0186603
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
8.4370 4.5897 2.6352 2.6352 1.8993 1.3188 1.3188 0.9466 0.9466 1.0636
1.0636 1.0085 1.0085 0.8856 0.7567 0.6762 0.6145 0.6225 0.6225
free energy = -0.104138985197E+03 energy without entropy= -0.104147378757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3430595E-04 (-0.6769905E-07)
number of electron 54.0000004 magnetization 2.0004465
augmentation part 2.5477736 magnetization 0.0186630
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
8.7185 5.0592 3.0179 2.5803 2.0822 1.5326 1.5326 0.9454 0.9454 1.0942
1.0942 1.1392 0.9279 0.9279 0.8318 0.7402 0.6526 0.6137 0.6137 0.6343
free energy = -0.104139019502E+03 energy without entropy= -0.104147414089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------