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 21:04:53
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 molecule
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 molecule
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- 13 1.09 14 1.09 15 1.09 20 1.49
6 0.141 0.569 0.515- 16 1.09 17 1.09 18 1.09 21 1.50
7 0.202 0.552 0.421- 2 1.09
8 0.234 0.664 0.451- 3 1.09
9 0.262 0.624 0.527- 3 1.10
10 0.156 0.349 0.596- 4 1.09
11 0.152 0.437 0.604- 4 1.09
12 0.128 0.396 0.533- 4 1.09
13 0.330 0.506 0.485- 5 1.09
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
0.330446200 0.506117860 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 molecule
POSCAR = vinyl-trimethoxy-silane molecule
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
0.33044620 0.50611786 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
9.91338600 10.12235720 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 620649. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1705. 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) : 0.5160401E+03 (-0.8820218E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.02346793
eigenvalues EBANDS = -265.85099140
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.04006162 eV
energy without entropy = 516.06352955 energy(sigma->0) = 516.04788427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3114870E+03 (-0.2887330E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00613215
eigenvalues EBANDS = -577.35536362
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.55302518 eV
energy without entropy = 204.55915733 energy(sigma->0) = 204.55506923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2452588E+03 (-0.2348813E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.03457993
eigenvalues EBANDS = -822.65484057
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.70573969 eV
energy without entropy = -40.74031962 energy(sigma->0) = -40.71726633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5449642E+02 (-0.5262460E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00611831
eigenvalues EBANDS = -877.12279952
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20216026 eV
energy without entropy = -95.20827857 energy(sigma->0) = -95.20419970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1685903E+01 (-0.1678427E+01)
number of electron 54.0000004 magnetization 19.5880731
augmentation part 2.8079681 magnetization 19.6165028
Broyden mixing:
rms(total) = 0.31761E+01 rms(broyden)= 0.31742E+01
rms(prec ) = 0.32371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00618048
eigenvalues EBANDS = -878.80876497
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88806353 eV
energy without entropy = -96.89424401 energy(sigma->0) = -96.89012369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5859092E+02 (-0.1431368E+02)
number of electron 53.9999992 magnetization 18.4362195
augmentation part 2.4677808 magnetization 16.3331955
Broyden mixing:
rms(total) = 0.15134E+01 rms(broyden)= 0.15125E+01
rms(prec ) = 0.15439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6587.34441000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.76152980
PAW double counting = 2514.08488767 -2505.97860972
entropy T*S EENTRO = 0.00900627
eigenvalues EBANDS = -751.86081744
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.29714709 eV
energy without entropy = -38.30615335 energy(sigma->0) = -38.30014918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3113503E+02 (-0.3896081E+01)
number of electron 53.9999987 magnetization 17.4953377
augmentation part 2.2854146 magnetization 15.5939854
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
0.8421 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6641.89139559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 208.18925386
PAW double counting = 3162.38986233 -3154.52327971
entropy T*S EENTRO = 0.00858500
eigenvalues EBANDS = -706.63646891
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.43217669 eV
energy without entropy = -69.44076169 energy(sigma->0) = -69.43503836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6444575E+01 (-0.4821443E+00)
number of electron 53.9999990 magnetization 15.7791472
augmentation part 2.3436993 magnetization 13.8395570
Broyden mixing:
rms(total) = 0.64915E+00 rms(broyden)= 0.64891E+00
rms(prec ) = 0.65958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
1.4423 1.0217 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6655.29304136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.42864616
PAW double counting = 3474.31783848 -3466.28059485
entropy T*S EENTRO = 0.01944660
eigenvalues EBANDS = -695.10031347
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.87675211 eV
energy without entropy = -75.89619871 energy(sigma->0) = -75.88323431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1426155E+02 (-0.6413233E+00)
number of electron 53.9999991 magnetization 14.8450678
augmentation part 2.3887817 magnetization 12.9510736
Broyden mixing:
rms(total) = 0.42923E+00 rms(broyden)= 0.42890E+00
rms(prec ) = 0.44070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
1.7749 0.9700 0.6740 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6680.38712153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.93487438
PAW double counting = 3903.70651166 -3895.53300811
entropy T*S EENTRO = 0.01758160
eigenvalues EBANDS = -673.90840752
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13830318 eV
energy without entropy = -90.15588478 energy(sigma->0) = -90.14416371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.4398936E+01 (-0.1940550E+00)
number of electron 53.9999990 magnetization 13.9514667
augmentation part 2.3233534 magnetization 12.3782055
Broyden mixing:
rms(total) = 0.31702E+00 rms(broyden)= 0.31657E+00
rms(prec ) = 0.32085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
2.0122 1.0183 0.7190 0.6391 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6692.40642874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.98216499
PAW double counting = 4007.16961711 -3999.02580085
entropy T*S EENTRO = -0.01786192
eigenvalues EBANDS = -663.27019564
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.53723871 eV
energy without entropy = -94.51937679 energy(sigma->0) = -94.53128474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3426461E+01 (-0.9729761E-01)
number of electron 53.9999991 magnetization 12.9365372
augmentation part 2.3161190 magnetization 11.6757889
Broyden mixing:
rms(total) = 0.26786E+00 rms(broyden)= 0.26765E+00
rms(prec ) = 0.27001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.0191 1.0535 1.0535 0.6390 0.6390 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6697.04788551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.42659583
PAW double counting = 4044.92295243 -4036.73596477
entropy T*S EENTRO = -0.04762588
eigenvalues EBANDS = -659.51303839
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.96369996 eV
energy without entropy = -97.91607408 energy(sigma->0) = -97.94782467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1991791E+01 (-0.6521220E-01)
number of electron 53.9999993 magnetization 13.2248996
augmentation part 2.3264558 magnetization 12.5942001
Broyden mixing:
rms(total) = 0.30405E+00 rms(broyden)= 0.30327E+00
rms(prec ) = 0.30558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.0941 1.2889 0.8531 0.6548 0.6459 0.6459 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6700.33082135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93977403
PAW double counting = 4046.37035982 -4038.15262655
entropy T*S EENTRO = -0.04281484
eigenvalues EBANDS = -656.77062853
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95549108 eV
energy without entropy = -99.91267625 energy(sigma->0) = -99.94121947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.9538095E+00 (-0.1847767E-01)
number of electron 53.9999992 magnetization 13.4724013
augmentation part 2.3230275 magnetization 12.5599779
Broyden mixing:
rms(total) = 0.28497E+00 rms(broyden)= 0.28493E+00
rms(prec ) = 0.28715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
1.6357 1.9756 1.6425 0.6385 0.6385 0.7795 0.7795 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6699.13696545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.77474254
PAW double counting = 4048.05761409 -4039.83859183
entropy T*S EENTRO = -0.05296969
eigenvalues EBANDS = -657.83677756
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00168157 eV
energy without entropy = -98.94871188 energy(sigma->0) = -98.98402500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4278584E-02 (-0.5330456E-01)
number of electron 53.9999991 magnetization 13.5815163
augmentation part 2.3180350 magnetization 12.0942592
Broyden mixing:
rms(total) = 0.25992E+00 rms(broyden)= 0.25907E+00
rms(prec ) = 0.26116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.6247 1.9514 1.9514 0.6335 0.6335 0.7709 0.7709 0.7848 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6696.67140044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.64606426
PAW double counting = 4019.65751672 -4011.40873593
entropy T*S EENTRO = -0.03439338
eigenvalues EBANDS = -660.22627771
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00596015 eV
energy without entropy = -98.97156677 energy(sigma->0) = -98.99449569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5715344E+00 (-0.1452546E+00)
number of electron 53.9999990 magnetization 13.5192764
augmentation part 2.3267334 magnetization 11.6454734
Broyden mixing:
rms(total) = 0.39134E+00 rms(broyden)= 0.39083E+00
rms(prec ) = 0.39293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.3123 1.9504 1.9504 0.6335 0.6335 0.8099 0.8099 0.7346 0.5531 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.11624913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.07859094
PAW double counting = 3972.88042490 -3964.57382791
entropy T*S EENTRO = 0.01753847
eigenvalues EBANDS = -663.89523812
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.57749451 eV
energy without entropy = -99.59503298 energy(sigma->0) = -99.58334067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2840014E+00 (-0.8486601E-02)
number of electron 53.9999990 magnetization 13.3412836
augmentation part 2.3269728 magnetization 11.4782415
Broyden mixing:
rms(total) = 0.37280E+00 rms(broyden)= 0.37278E+00
rms(prec ) = 0.37484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
2.3935 1.9763 1.9763 0.6304 0.6304 0.8075 0.8075 0.7441 0.5074 0.2872
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.46068436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.84284766
PAW double counting = 3974.48013942 -3966.17535667
entropy T*S EENTRO = 0.01532141
eigenvalues EBANDS = -663.59502971
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86149593 eV
energy without entropy = -99.87681733 energy(sigma->0) = -99.86660306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3154435E+00 (-0.9682067E-02)
number of electron 53.9999990 magnetization 13.1021343
augmentation part 2.3291898 magnetization 11.2006358
Broyden mixing:
rms(total) = 0.41755E+00 rms(broyden)= 0.41752E+00
rms(prec ) = 0.42014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
2.2659 1.9741 1.9741 0.5052 0.7979 0.7794 0.7794 0.6309 0.6309 0.5185
0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.09928113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.56064010
PAW double counting = 3973.60667717 -3965.27864422
entropy T*S EENTRO = 0.02321192
eigenvalues EBANDS = -664.02080955
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17693938 eV
energy without entropy = -100.20015130 energy(sigma->0) = -100.18467669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3301973E+00 (-0.3341765E-02)
number of electron 53.9999989 magnetization 10.4975577
augmentation part 2.3268730 magnetization 8.5967244
Broyden mixing:
rms(total) = 0.39433E+00 rms(broyden)= 0.39433E+00
rms(prec ) = 0.39702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.1281 2.1281 1.3050 1.3050 0.8124 0.8124 0.9738 0.9738 0.6303 0.6303
0.6448 0.5886 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.71540371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.30080451
PAW double counting = 3987.74791776 -3979.41583716
entropy T*S EENTRO = 0.02302391
eigenvalues EBANDS = -663.47890835
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50713671 eV
energy without entropy = -100.53016062 energy(sigma->0) = -100.51481135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3444497E+01 (-0.1757653E+00)
number of electron 53.9999991 magnetization 9.3307189
augmentation part 2.3113699 magnetization 7.7992080
Broyden mixing:
rms(total) = 0.29158E+00 rms(broyden)= 0.29112E+00
rms(prec ) = 0.29246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.4575 2.4575 1.3305 1.3305 0.7669 0.7669 1.0354 0.9369 0.6232 0.6232
0.5914 0.5914 0.6581 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6700.76421428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51259896
PAW double counting = 4081.89939745 -4073.55500044
entropy T*S EENTRO = -0.02822576
eigenvalues EBANDS = -657.04745555
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.95163328 eV
energy without entropy = -103.92340752 energy(sigma->0) = -103.94222469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1332422E+01 (-0.5613570E-01)
number of electron 53.9999991 magnetization 7.6016708
augmentation part 2.3046474 magnetization 6.1902401
Broyden mixing:
rms(total) = 0.29751E+00 rms(broyden)= 0.29741E+00
rms(prec ) = 0.29995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
4.1029 2.3217 1.2264 1.2264 0.8739 0.8739 1.2067 0.9269 0.6656 0.6656
0.7098 0.6158 0.6158 0.5441 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.60331213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.43008764
PAW double counting = 4077.89186609 -4069.53591159
entropy T*S EENTRO = -0.03838467
eigenvalues EBANDS = -655.45966665
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28405497 eV
energy without entropy = -105.24567030 energy(sigma->0) = -105.27126008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9535179E+00 (-0.8715874E-01)
number of electron 53.9999993 magnetization 6.6703939
augmentation part 2.3112076 magnetization 6.1304322
Broyden mixing:
rms(total) = 0.36332E+00 rms(broyden)= 0.36211E+00
rms(prec ) = 0.36492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
4.8259 2.3236 1.1767 1.1767 0.9226 0.9226 1.1043 1.0002 0.8486 0.6535
0.6535 0.5708 0.5708 0.6271 0.5181 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6705.91787917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.74153039
PAW double counting = 4077.12148813 -4068.77965140
entropy T*S EENTRO = -0.04404614
eigenvalues EBANDS = -652.39028103
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.23757290 eV
energy without entropy = -106.19352675 energy(sigma->0) = -106.22289085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4902013E+00 (-0.1704811E-01)
number of electron 53.9999993 magnetization 5.4052227
augmentation part 2.3027817 magnetization 5.1963651
Broyden mixing:
rms(total) = 0.39611E+00 rms(broyden)= 0.39575E+00
rms(prec ) = 0.39976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
5.3243 2.2753 1.1278 1.1278 0.9814 0.9814 1.1072 1.1072 0.6968 0.6968
0.7568 0.6302 0.6302 0.6337 0.5439 0.5359 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6707.02630714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.31999084
PAW double counting = 4081.81239826 -4073.47467765
entropy T*S EENTRO = -0.01355077
eigenvalues EBANDS = -651.37689412
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.72777424 eV
energy without entropy = -106.71422347 energy(sigma->0) = -106.72325732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3363317E+00 (-0.3689704E-01)
number of electron 53.9999993 magnetization 5.5766539
augmentation part 2.2768720 magnetization 5.4793084
Broyden mixing:
rms(total) = 0.36778E+00 rms(broyden)= 0.36747E+00
rms(prec ) = 0.37631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
5.2903 2.3053 1.1345 1.1345 0.9451 0.9451 1.0865 1.0865 0.7697 0.7697
0.7811 0.6339 0.6339 0.6218 0.5541 0.5421 0.5421 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6709.58201569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.14949170
PAW double counting = 4093.56506343 -4085.23603725
entropy T*S EENTRO = 0.02015701
eigenvalues EBANDS = -649.01203151
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.06410598 eV
energy without entropy = -107.08426300 energy(sigma->0) = -107.07082499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2526851E+00 (-0.5981701E-02)
number of electron 53.9999993 magnetization 5.6054064
augmentation part 2.2794493 magnetization 5.5990421
Broyden mixing:
rms(total) = 0.42425E+00 rms(broyden)= 0.42423E+00
rms(prec ) = 0.43216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
5.2728 2.2873 1.1359 1.1359 0.9525 0.9525 1.0984 1.0984 0.7737 0.7737
0.7825 0.6299 0.6299 0.5583 0.5583 0.6226 0.5630 0.4628 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6708.79988955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.37049404
PAW double counting = 4102.23825973 -4093.90000636
entropy T*S EENTRO = 0.02670476
eigenvalues EBANDS = -649.77824980
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.81142086 eV
energy without entropy = -106.83812562 energy(sigma->0) = -106.82032245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.5751312E-01 (-0.5052087E-03)
number of electron 53.9999993 magnetization 5.0734418
augmentation part 2.2824743 magnetization 5.0676564
Broyden mixing:
rms(total) = 0.40601E+00 rms(broyden)= 0.40601E+00
rms(prec ) = 0.41331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
5.4268 2.2205 1.1169 1.1169 0.8194 0.8194 1.2910 0.9572 0.9572 0.9315
0.9315 0.8578 0.8578 0.6381 0.6381 0.5483 0.5483 0.6225 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6708.73880120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.41437960
PAW double counting = 4094.86053359 -4086.52604097
entropy T*S EENTRO = 0.02684433
eigenvalues EBANDS = -649.82208943
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.75390774 eV
energy without entropy = -106.78075206 energy(sigma->0) = -106.76285585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3239663E+00 (-0.9268932E-02)
number of electron 53.9999993 magnetization 3.4777405
augmentation part 2.2822238 magnetization 3.3936680
Broyden mixing:
rms(total) = 0.29195E+00 rms(broyden)= 0.29191E+00
rms(prec ) = 0.29740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
6.8219 2.2356 1.1094 1.1094 1.5930 1.5930 0.8564 0.8564 0.8991 0.8991
0.9090 0.9090 0.6821 0.6821 0.5703 0.5703 0.6538 0.6538 0.7080 0.5694
0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6709.16591599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.08195637
PAW double counting = 4057.89562632 -4049.57656321
entropy T*S EENTRO = 0.02343125
eigenvalues EBANDS = -649.36767516
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.07787408 eV
energy without entropy = -107.10130533 energy(sigma->0) = -107.08568449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7123195E+00 (-0.2485285E-01)
number of electron 53.9999993 magnetization 2.9627480
augmentation part 2.2708010 magnetization 2.9624145
Broyden mixing:
rms(total) = 0.23372E+00 rms(broyden)= 0.23355E+00
rms(prec ) = 0.24031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
7.1063 2.1352 1.1099 1.1099 1.5470 1.5470 0.8728 0.8728 0.9152 0.9152
1.1206 0.6888 0.6888 0.7733 0.7733 0.5853 0.5853 0.6098 0.6098 0.5765
0.5765 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.07577245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.38853376
PAW double counting = 4012.25491630 -4003.95099434
entropy T*S EENTRO = 0.01624033
eigenvalues EBANDS = -648.45438350
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.79019356 eV
energy without entropy = -107.80643390 energy(sigma->0) = -107.79560701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1748278E+00 (-0.7035591E-02)
number of electron 53.9999993 magnetization 2.6028016
augmentation part 2.2669816 magnetization 2.5727747
Broyden mixing:
rms(total) = 0.23751E+00 rms(broyden)= 0.23744E+00
rms(prec ) = 0.24320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
7.4476 1.9836 1.1104 1.1104 1.5855 1.5855 0.8861 0.8861 0.9299 0.9299
1.2022 0.7153 0.7153 0.7976 0.7976 0.6187 0.6187 0.5229 0.5229 0.5681
0.5681 0.5168 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.65875579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.21058911
PAW double counting = 3992.56862659 -3984.27878810
entropy T*S EENTRO = 0.02005962
eigenvalues EBANDS = -647.85801916
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96502140 eV
energy without entropy = -107.98508102 energy(sigma->0) = -107.97170794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1863603E+00 (-0.5570221E-02)
number of electron 53.9999993 magnetization 2.6330995
augmentation part 2.2787564 magnetization 2.5359539
Broyden mixing:
rms(total) = 0.22038E+00 rms(broyden)= 0.22033E+00
rms(prec ) = 0.22285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
7.4410 1.1092 1.1092 1.9049 1.8589 1.8589 0.8550 0.8550 1.3208 1.1138
1.1138 0.9369 0.9369 0.8559 0.6426 0.6426 0.5635 0.5635 0.6903 0.6304
0.6304 0.5343 0.5343 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.03258161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97956928
PAW double counting = 3962.68653157 -3954.40542072
entropy T*S EENTRO = 0.02144545
eigenvalues EBANDS = -648.43219197
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.15138167 eV
energy without entropy = -108.17282712 energy(sigma->0) = -108.15853016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4581624E+00 (-0.3145074E-01)
number of electron 53.9999994 magnetization 2.2750674
augmentation part 2.3078861 magnetization 2.2778800
Broyden mixing:
rms(total) = 0.10236E+00 rms(broyden)= 0.10190E+00
rms(prec ) = 0.10352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
8.1583 2.3512 2.3512 1.1093 1.1093 1.5408 0.8567 0.8567 1.1803 1.1803
0.9425 0.9425 0.9558 0.8341 0.8341 0.6245 0.6245 0.7041 0.5529 0.5529
0.6065 0.5428 0.5428 0.3842 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6706.03207870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.43255387
PAW double counting = 3904.80010800 -3896.53532908
entropy T*S EENTRO = 0.01633913
eigenvalues EBANDS = -652.32240357
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.60954403 eV
energy without entropy = -108.62588316 energy(sigma->0) = -108.61499041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2157109E+00 (-0.2445308E-02)
number of electron 53.9999994 magnetization 1.9144520
augmentation part 2.3127078 magnetization 1.9219168
Broyden mixing:
rms(total) = 0.14017E+00 rms(broyden)= 0.14013E+00
rms(prec ) = 0.14238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
8.7700 2.8560 2.4295 1.1093 1.1093 0.8596 0.8596 1.2252 1.2252 0.9392
0.9392 1.1924 1.1924 0.7359 0.7359 0.6855 0.6855 0.5695 0.5695 0.6502
0.6502 0.6757 0.6265 0.5083 0.5083 0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6705.40556529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.20232978
PAW double counting = 3892.62206550 -3884.36511455
entropy T*S EENTRO = 0.01606226
eigenvalues EBANDS = -652.92629900
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.82525496 eV
energy without entropy = -108.84131723 energy(sigma->0) = -108.83060905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8209070E-01 (-0.1325558E-02)
number of electron 53.9999994 magnetization 1.5380490
augmentation part 2.3124861 magnetization 1.5426160
Broyden mixing:
rms(total) = 0.12945E+00 rms(broyden)= 0.12943E+00
rms(prec ) = 0.13224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
9.7562 3.7905 2.2685 1.1093 1.1093 0.8595 0.8595 1.2197 1.2197 1.1067
1.1067 0.9395 0.9395 0.9667 0.9667 0.8881 0.8075 0.6410 0.6410 0.5611
0.5611 0.6516 0.5513 0.5513 0.5187 0.5187 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6704.77604431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.11690174
PAW double counting = 3899.46905238 -3891.21420738
entropy T*S EENTRO = 0.01661860
eigenvalues EBANDS = -653.55093304
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.90734567 eV
energy without entropy = -108.92396427 energy(sigma->0) = -108.91288520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9287792E-01 (-0.2579907E-02)
number of electron 53.9999995 magnetization 1.3522018
augmentation part 2.3154755 magnetization 1.3394964
Broyden mixing:
rms(total) = 0.11164E+00 rms(broyden)= 0.11159E+00
rms(prec ) = 0.11476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
10.1983 3.8052 2.1758 1.1093 1.1093 1.4291 1.4291 0.8570 0.8570 0.9287
0.9287 1.1472 1.1472 1.2248 0.8405 0.8405 0.8428 0.6243 0.6243 0.6640
0.5794 0.5794 0.5857 0.5857 0.5435 0.5435 0.4579 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.46819686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99176517
PAW double counting = 3911.34531299 -3903.08486161
entropy T*S EENTRO = 0.01757826
eigenvalues EBANDS = -654.83308788
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.00022359 eV
energy without entropy = -109.01780185 energy(sigma->0) = -109.00608301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3100167E-01 (-0.1558109E-02)
number of electron 53.9999994 magnetization 1.1430211
augmentation part 2.3117270 magnetization 1.1290702
Broyden mixing:
rms(total) = 0.68435E-01 rms(broyden)= 0.68408E-01
rms(prec ) = 0.70313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
10.4537 3.6601 2.1322 1.1093 1.1093 1.6798 1.6798 0.8563 0.8563 1.3243
0.9340 0.9340 1.0247 1.0247 0.9119 0.9119 0.8127 0.6431 0.6431 0.6775
0.6775 0.6910 0.5637 0.5637 0.5966 0.5966 0.4869 0.4869 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.40522816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.95753308
PAW double counting = 3927.40030044 -3919.13264349
entropy T*S EENTRO = 0.01798364
eigenvalues EBANDS = -654.90043710
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.03122526 eV
energy without entropy = -109.04920890 energy(sigma->0) = -109.03721981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4786556E-01 (-0.1110613E-02)
number of electron 53.9999994 magnetization 0.7208821
augmentation part 2.3056859 magnetization 0.7189879
Broyden mixing:
rms(total) = 0.32930E-01 rms(broyden)= 0.32878E-01
rms(prec ) = 0.33640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
11.1769 4.2986 1.1093 1.1093 2.0460 1.7281 1.7281 0.8563 0.8563 1.3174
1.3174 0.9313 0.9313 1.3094 0.8829 0.8829 0.9895 0.9895 0.6340 0.6340
0.6392 0.6392 0.5644 0.5644 0.6583 0.6498 0.5268 0.5268 0.4805 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.62599485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.92180466
PAW double counting = 3937.68929044 -3929.41869040
entropy T*S EENTRO = 0.01797554
eigenvalues EBANDS = -654.69474254
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.07909082 eV
energy without entropy = -109.09706636 energy(sigma->0) = -109.08508267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8458005E-01 (-0.3304799E-03)
number of electron 53.9999994 magnetization 0.4287873
augmentation part 2.3041484 magnetization 0.4309971
Broyden mixing:
rms(total) = 0.17979E-01 rms(broyden)= 0.17939E-01
rms(prec ) = 0.18269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
11.8895 5.3406 2.0970 1.1093 1.1093 1.7271 1.7271 1.7320 1.7320 0.8562
0.8562 0.9337 0.9337 0.9162 0.9162 0.9844 0.9844 0.9290 0.7223 0.7223
0.6398 0.6398 0.5637 0.5637 0.6258 0.6258 0.6267 0.5544 0.5096 0.4813
0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.10316622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.83754059
PAW double counting = 3945.02455678 -3936.75110697
entropy T*S EENTRO = 0.01819466
eigenvalues EBANDS = -655.22095605
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.16367087 eV
energy without entropy = -109.18186554 energy(sigma->0) = -109.16973576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4285268E-01 (-0.3214855E-03)
number of electron 53.9999994 magnetization 0.2745449
augmentation part 2.3035832 magnetization 0.2858970
Broyden mixing:
rms(total) = 0.13532E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.13692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
12.4699 5.5776 2.5298 1.1093 1.1093 1.7796 1.7796 1.7931 1.7931 0.8562
0.8562 0.9336 0.9336 1.0018 1.0018 0.9477 0.9477 0.9123 0.7888 0.7888
0.6300 0.6300 0.6327 0.6327 0.5653 0.5653 0.6371 0.6195 0.5461 0.5019
0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.97681332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80273910
PAW double counting = 3944.29812691 -3936.02674584
entropy T*S EENTRO = 0.01818038
eigenvalues EBANDS = -655.35327712
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20652355 eV
energy without entropy = -109.22470393 energy(sigma->0) = -109.21258368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1195816E-01 (-0.1539411E-03)
number of electron 53.9999994 magnetization 0.1967642
augmentation part 2.3030299 magnetization 0.2121205
Broyden mixing:
rms(total) = 0.15308E-01 rms(broyden)= 0.15273E-01
rms(prec ) = 0.15378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
12.7166 5.8526 3.2263 1.1093 1.1093 1.8136 1.8136 1.9141 1.9141 0.8562
0.8562 0.9334 0.9334 1.0798 1.0798 0.8879 0.8879 0.9149 0.8663 0.8663
0.6395 0.6395 0.6704 0.6704 0.5638 0.5638 0.6387 0.6387 0.6092 0.5288
0.5288 0.4828 0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.99573807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79603598
PAW double counting = 3943.10663166 -3934.83560234
entropy T*S EENTRO = 0.01803755
eigenvalues EBANDS = -655.33911281
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21848171 eV
energy without entropy = -109.23651925 energy(sigma->0) = -109.22449422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4199609E-03 (-0.2287983E-03)
number of electron 53.9999994 magnetization 0.0758811
augmentation part 2.3042481 magnetization 0.0877385
Broyden mixing:
rms(total) = 0.21914E-01 rms(broyden)= 0.21904E-01
rms(prec ) = 0.22288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
13.4616 6.5467 3.9091 1.1093 1.1093 1.7796 1.7796 2.0519 2.0519 0.8562
0.8562 0.9332 0.9332 1.1387 1.1387 0.8943 0.8943 1.0343 0.8288 0.8288
0.6378 0.6378 0.7398 0.7398 0.5642 0.5642 0.6527 0.6527 0.6346 0.6346
0.5449 0.5122 0.4824 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.82487479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79766194
PAW double counting = 3938.93880708 -3930.66837620
entropy T*S EENTRO = 0.01823142
eigenvalues EBANDS = -655.51161745
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21890167 eV
energy without entropy = -109.23713309 energy(sigma->0) = -109.22497881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5868523E-03 (-0.1313557E-03)
number of electron 53.9999994 magnetization 0.0202182
augmentation part 2.3028470 magnetization 0.0320258
Broyden mixing:
rms(total) = 0.95389E-02 rms(broyden)= 0.95230E-02
rms(prec ) = 0.96941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
14.0562 6.9782 4.2335 2.1052 2.1052 1.7912 1.7912 1.1093 1.1093 0.8562
0.8562 0.9333 0.9333 1.1469 1.1469 1.2092 0.8929 0.8929 0.8523 0.8523
0.6392 0.6392 0.7192 0.7192 0.7001 0.7001 0.5640 0.5640 0.6364 0.6364
0.5833 0.5503 0.5107 0.4823 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.82521738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80147012
PAW double counting = 3944.64621213 -3936.37311984
entropy T*S EENTRO = 0.01838110
eigenvalues EBANDS = -655.51848099
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21948852 eV
energy without entropy = -109.23786962 energy(sigma->0) = -109.22561556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4883832E-02 (-0.7405263E-04)
number of electron 53.9999994 magnetization -0.0135315
augmentation part 2.3019954 magnetization -0.0018141
Broyden mixing:
rms(total) = 0.35220E-02 rms(broyden)= 0.34934E-02
rms(prec ) = 0.35862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
14.4914 7.3609 4.5924 2.1566 2.1566 1.7960 1.7960 1.1093 1.1093 0.8562
0.8562 1.4204 0.9332 0.9332 1.1658 1.1658 0.8912 0.8912 0.8593 0.8593
0.8073 0.8073 0.6393 0.6393 0.7128 0.7128 0.5642 0.5642 0.6469 0.6469
0.6056 0.6056 0.5436 0.5127 0.4825 0.4825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.80298207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79649443
PAW double counting = 3948.38086485 -3940.10582956
entropy T*S EENTRO = 0.01836621
eigenvalues EBANDS = -655.54255254
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.22437235 eV
energy without entropy = -109.24273857 energy(sigma->0) = -109.23049442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6739474E-02 (-0.2097200E-04)
number of electron 53.9999994 magnetization -0.0294418
augmentation part 2.3014490 magnetization -0.0185112
Broyden mixing:
rms(total) = 0.79469E-02 rms(broyden)= 0.79442E-02
rms(prec ) = 0.81059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
14.7184 7.7778 4.5774 2.5525 1.1093 1.1093 1.8028 1.8028 1.9339 1.9339
0.8562 0.8562 0.9332 0.9332 1.1744 1.1744 0.8921 0.8921 1.0384 0.8719
0.8719 0.6402 0.6402 0.7048 0.7048 0.7342 0.7342 0.5641 0.5641 0.6377
0.6377 0.6028 0.6028 0.5482 0.5113 0.4824 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78101902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78955345
PAW double counting = 3949.95571618 -3941.67977052
entropy T*S EENTRO = 0.01836815
eigenvalues EBANDS = -655.56522640
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23111183 eV
energy without entropy = -109.24947997 energy(sigma->0) = -109.23723454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7240100E-02 (-0.6545788E-05)
number of electron 53.9999994 magnetization -0.0397943
augmentation part 2.3017545 magnetization -0.0294244
Broyden mixing:
rms(total) = 0.70488E-02 rms(broyden)= 0.70479E-02
rms(prec ) = 0.71442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
14.8553 7.9687 4.6633 2.7175 1.1093 1.1093 1.7994 1.7994 2.0678 2.0678
0.8562 0.8562 1.1979 1.1979 0.9332 0.9332 0.8919 0.8919 1.0559 1.0004
1.0004 0.7240 0.7240 0.7274 0.7274 0.6405 0.6405 0.5641 0.5641 0.6408
0.6408 0.6374 0.6374 0.4825 0.4825 0.5637 0.5578 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.74455795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78110198
PAW double counting = 3949.47354537 -3941.19774703
entropy T*S EENTRO = 0.01838454
eigenvalues EBANDS = -655.60034517
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23835193 eV
energy without entropy = -109.25673646 energy(sigma->0) = -109.24448011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5240703E-02 (-0.5455796E-05)
number of electron 53.9999994 magnetization -0.0483632
augmentation part 2.3020750 magnetization -0.0376233
Broyden mixing:
rms(total) = 0.43656E-02 rms(broyden)= 0.43638E-02
rms(prec ) = 0.44123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
14.9582 8.1865 4.4841 3.3396 2.2821 2.2821 1.7986 1.7986 1.1093 1.1093
0.8562 0.8562 1.2094 1.2094 0.9332 0.9332 1.1703 1.0707 1.0707 0.8914
0.8914 0.7368 0.7368 0.7957 0.7957 0.6396 0.6396 0.5641 0.5641 0.6507
0.6507 0.6739 0.6739 0.5935 0.5935 0.4824 0.4824 0.5484 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.74239847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.77559137
PAW double counting = 3948.62220550 -3940.34685225
entropy T*S EENTRO = 0.01839263
eigenvalues EBANDS = -655.60179774
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.24359263 eV
energy without entropy = -109.26198526 energy(sigma->0) = -109.24972351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5221088E-02 (-0.4684680E-05)
number of electron 53.9999994 magnetization -0.0630050
augmentation part 2.3022493 magnetization -0.0521954
Broyden mixing:
rms(total) = 0.29393E-02 rms(broyden)= 0.29368E-02
rms(prec ) = 0.29654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
15.1407 8.6431 4.6470 4.4658 2.3167 2.3167 1.1093 1.1093 1.7980 1.7980
0.8562 0.8562 0.9332 0.9332 1.1917 1.1917 1.2305 1.2305 1.1782 0.8901
0.8901 0.8404 0.8404 0.7322 0.7322 0.6396 0.6396 0.7196 0.7196 0.5641
0.5641 0.6446 0.6446 0.6509 0.5943 0.5943 0.4825 0.4825 0.5495 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.73655333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76967321
PAW double counting = 3947.87173353 -3939.59668818
entropy T*S EENTRO = 0.01837792
eigenvalues EBANDS = -655.60662320
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.24881372 eV
energy without entropy = -109.26719164 energy(sigma->0) = -109.25493969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3852736E-02 (-0.2993140E-05)
number of electron 53.9999994 magnetization -0.0653022
augmentation part 2.3021156 magnetization -0.0538881
Broyden mixing:
rms(total) = 0.18612E-02 rms(broyden)= 0.18603E-02
rms(prec ) = 0.19083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
15.2508 9.1851 5.2509 4.5867 2.3522 2.3522 1.1093 1.1093 1.7987 1.7987
1.6212 0.8562 0.8562 0.9332 0.9332 1.1980 1.1980 1.1273 1.0887 1.0887
0.8903 0.8903 0.7393 0.7393 0.7791 0.7791 0.6394 0.6394 0.7115 0.7115
0.5641 0.5641 0.6422 0.6422 0.6213 0.5948 0.5948 0.4825 0.4825 0.5456
0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77032685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76650010
PAW double counting = 3947.53974518 -3939.26497972
entropy T*S EENTRO = 0.01833986
eigenvalues EBANDS = -655.57321136
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25266645 eV
energy without entropy = -109.27100632 energy(sigma->0) = -109.25877974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1453953E-02 (-0.9328394E-06)
number of electron 53.9999994 magnetization -0.0662820
augmentation part 2.3022099 magnetization -0.0548997
Broyden mixing:
rms(total) = 0.97998E-03 rms(broyden)= 0.97934E-03
rms(prec ) = 0.10121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
15.3294 9.5573 5.7781 4.4280 2.4469 1.1093 1.1093 1.8000 1.8000 2.1000
2.1000 0.8562 0.8562 0.9332 0.9332 1.1967 1.1967 1.1295 1.1295 0.8906
0.8906 1.1021 0.8430 0.8430 0.7367 0.7367 0.6396 0.6396 0.7450 0.7450
0.5641 0.5641 0.6417 0.6417 0.6857 0.4825 0.4825 0.5120 0.5463 0.6166
0.6145 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77603256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76502107
PAW double counting = 3947.18580455 -3938.91125627
entropy T*S EENTRO = 0.01832899
eigenvalues EBANDS = -655.56725253
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25412041 eV
energy without entropy = -109.27244940 energy(sigma->0) = -109.26023007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6519817E-03 (-0.7166377E-06)
number of electron 53.9999994 magnetization -0.0663116
augmentation part 2.3023059 magnetization -0.0548848
Broyden mixing:
rms(total) = 0.38680E-03 rms(broyden)= 0.38508E-03
rms(prec ) = 0.39289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
15.3825 9.9548 6.1141 4.4702 2.5024 2.2552 2.2552 1.8002 1.8002 1.1093
1.1093 1.5871 0.8562 0.8562 0.9332 0.9332 1.1960 1.1960 1.0587 1.0587
0.8903 0.8903 1.0228 0.8278 0.8278 0.7349 0.7349 0.6395 0.6395 0.7127
0.7127 0.5641 0.5641 0.6437 0.6437 0.6824 0.4825 0.4825 0.5121 0.5458
0.5995 0.5995 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77915026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76430618
PAW double counting = 3946.88784732 -3938.61339847
entropy T*S EENTRO = 0.01832831
eigenvalues EBANDS = -655.56397182
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25477239 eV
energy without entropy = -109.27310070 energy(sigma->0) = -109.26088183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5007193E-03 (-0.8649538E-06)
number of electron 53.9999994 magnetization -0.0669093
augmentation part 2.3024046 magnetization -0.0554848
Broyden mixing:
rms(total) = 0.94531E-03 rms(broyden)= 0.94419E-03
rms(prec ) = 0.96503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
15.4194 10.1970 6.3292 4.5575 2.5849 2.3907 2.3907 1.7998 1.7998 1.1093
1.1093 0.8562 0.8562 1.6175 0.9332 0.9332 1.1944 1.1944 0.8904 0.8904
1.0164 1.0164 0.9790 0.9790 0.7405 0.7405 0.8346 0.6396 0.6396 0.7505
0.7505 0.5641 0.5641 0.6436 0.6436 0.7032 0.7032 0.4825 0.4825 0.5120
0.6131 0.6131 0.5471 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77782490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76358675
PAW double counting = 3946.63702227 -3938.36260004
entropy T*S EENTRO = 0.01833418
eigenvalues EBANDS = -655.56505769
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25527311 eV
energy without entropy = -109.27360729 energy(sigma->0) = -109.26138450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1780400E-03 (-0.1909628E-06)
number of electron 53.9999994 magnetization -0.0679526
augmentation part 2.3023946 magnetization -0.0565073
Broyden mixing:
rms(total) = 0.84935E-03 rms(broyden)= 0.84924E-03
rms(prec ) = 0.87339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
15.4047 10.2085 6.3871 4.4974 2.5583 2.5583 1.2036 1.2036 1.8811 1.8811
0.7669 0.7669 0.9623 0.9623 1.3969 1.3969 1.0870 1.0870 0.8674 0.8674
0.9595 0.9595 0.9834 0.6754 0.6754 0.7359 0.7359 0.5930 0.5930 0.5960
0.5960 0.4754 0.4754 0.6545 0.6545 0.5295 0.5295 0.6035 0.6035 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78035749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76345629
PAW double counting = 3946.72976930 -3938.45531109
entropy T*S EENTRO = 0.01833848
eigenvalues EBANDS = -655.56261296
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25545115 eV
energy without entropy = -109.27378963 energy(sigma->0) = -109.26156397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9109499E-04 (-0.1602165E-06)
number of electron 53.9999994 magnetization -0.0685604
augmentation part 2.3023336 magnetization -0.0570569
Broyden mixing:
rms(total) = 0.36497E-03 rms(broyden)= 0.36445E-03
rms(prec ) = 0.37657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
15.4277 10.2249 6.4698 4.3870 2.7930 2.7930 1.1837 1.1837 1.8715 1.8715
0.7844 0.7844 1.6026 0.9586 0.9586 1.4107 1.0866 1.0866 1.0960 0.9780
0.9780 0.8136 0.8136 0.7114 0.7114 0.5923 0.5923 0.7266 0.7266 0.4730
0.4730 0.6643 0.6643 0.6163 0.6163 0.6597 0.6597 0.5330 0.5330 0.5888
0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78515790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76352010
PAW double counting = 3946.92183464 -3938.64732374
entropy T*S EENTRO = 0.01833993
eigenvalues EBANDS = -655.55802161
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25554224 eV
energy without entropy = -109.27388218 energy(sigma->0) = -109.26165555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8064732E-04 (-0.9254126E-07)
number of electron 53.9999994 magnetization -0.0685869
augmentation part 2.3023004 magnetization -0.0570410
Broyden mixing:
rms(total) = 0.14594E-03 rms(broyden)= 0.14499E-03
rms(prec ) = 0.14899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
15.4468 10.2778 6.6428 4.3229 3.4655 2.7553 1.2006 1.2006 1.8613 1.8613
1.5881 0.7678 0.7678 0.9579 0.9579 1.2681 1.2681 1.0941 1.0941 1.0791
1.0791 0.8473 0.8473 0.8490 0.8490 0.6771 0.6771 0.5837 0.5837 0.6191
0.6191 0.4741 0.4741 0.6822 0.6822 0.6390 0.6390 0.6566 0.5327 0.5327
0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78889254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76354374
PAW double counting = 3946.99421977 -3938.71969901
entropy T*S EENTRO = 0.01833958
eigenvalues EBANDS = -655.55440076
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25562289 eV
energy without entropy = -109.27396247 energy(sigma->0) = -109.26173608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4508344E-04 (-0.2843635E-07)
number of electron 53.9999994 magnetization -0.0688089
augmentation part 2.3023102 magnetization -0.0572561
Broyden mixing:
rms(total) = 0.19153E-03 rms(broyden)= 0.19144E-03
rms(prec ) = 0.19630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
15.4616 10.3079 6.7570 4.1215 4.1215 2.7104 1.1808 1.1808 1.8637 1.8637
1.6252 1.6252 0.7764 0.7764 0.9680 0.9680 1.0837 1.0837 1.0881 1.0881
1.1828 0.8293 0.8293 0.9499 0.9499 0.6943 0.6943 0.5791 0.5791 0.7014
0.7014 0.6313 0.6313 0.4725 0.4725 0.6631 0.6631 0.6423 0.6423 0.5332
0.5332 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78940180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76348525
PAW double counting = 3946.96163048 -3938.68712735
entropy T*S EENTRO = 0.01834033
eigenvalues EBANDS = -655.55386122
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25566797 eV
energy without entropy = -109.27400830 energy(sigma->0) = -109.26178142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2172039E-04 (-0.1727540E-07)
number of electron 53.9999994 magnetization -0.0691068
augmentation part 2.3023071 magnetization -0.0575426
Broyden mixing:
rms(total) = 0.16450E-03 rms(broyden)= 0.16437E-03
rms(prec ) = 0.16753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
15.4789 10.2903 6.8499 4.2982 4.2982 2.7521 1.1752 1.1752 1.8715 1.8715
1.8439 1.8439 0.7454 0.7454 1.0008 1.0008 1.0783 1.0783 1.0650 1.0650
1.1015 1.1015 0.8467 0.8467 0.9714 0.6920 0.6920 0.7782 0.7782 0.5821
0.5821 0.6822 0.6822 0.6138 0.6138 0.4707 0.4707 0.6311 0.6311 0.5376
0.5376 0.5996 0.5996 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79042622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76347887
PAW double counting = 3946.97411227 -3938.69960950
entropy T*S EENTRO = 0.01834070
eigenvalues EBANDS = -655.55285215
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25568969 eV
energy without entropy = -109.27403040 energy(sigma->0) = -109.26180326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1114167E-04 (-0.1920821E-07)
number of electron 53.9999994 magnetization -0.0688193
augmentation part 2.3022936 magnetization -0.0572396
Broyden mixing:
rms(total) = 0.12317E-03 rms(broyden)= 0.12291E-03
rms(prec ) = 0.12409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
15.1404 10.0129 6.7501 4.2884 4.2884 2.4455 2.0137 2.0137 1.0320 1.0320
1.7811 1.7811 0.8763 0.8763 1.0955 1.0955 1.1010 1.1010 0.5992 0.5992
0.8412 0.8412 0.8748 0.8748 0.8020 0.8020 0.4434 0.4434 0.4404 0.7102
0.7102 0.6404 0.6404 0.6191 0.6191 0.5437 0.6347 0.6347 0.6043 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79190725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76350091
PAW double counting = 3947.01465830 -3938.74014104
entropy T*S EENTRO = 0.01833963
eigenvalues EBANDS = -655.55141771
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25570084 eV
energy without entropy = -109.27404047 energy(sigma->0) = -109.26181405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5649014E-05 (-0.8537903E-08)
number of electron 53.9999994 magnetization -0.0688193
augmentation part 2.3022936 magnetization -0.0572396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79117150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76346315
PAW double counting = 3947.00249289 -3938.72797055
entropy T*S EENTRO = 0.01833951
eigenvalues EBANDS = -655.55212632
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25570649 eV
energy without entropy = -109.27404599 energy(sigma->0) = -109.26181966
--------------------------------------------------------------------------------------------------------
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 -94.5154 2 -59.2421 3 -58.8213 4 -59.0183 5 -59.2782
6 -59.4283 7 -42.5596 8 -42.2787 9 -42.3956 10 -41.5531
11 -41.8649 12 -41.3995 13 -41.7956 14 -41.8917 15 -42.3106
16 -42.0207 17 -42.2479 18 -42.0973 19 -79.7446 20 -80.2912
21 -80.3103
E-fermi : -5.3275 XC(G=0): -0.2483 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6947 1.00000
2 -24.1609 1.00000
3 -23.4060 1.00000
4 -18.8912 1.00000
5 -16.6857 1.00000
6 -16.6351 1.00000
7 -16.0570 1.00000
8 -14.5592 1.00000
9 -13.0439 1.00000
10 -11.7851 1.00000
11 -11.2921 1.00000
12 -11.1521 1.00000
13 -10.7062 1.00000
14 -10.5819 1.00000
15 -10.2556 1.00000
16 -10.1759 1.00000
17 -9.6590 1.00000
18 -9.5727 1.00000
19 -9.1235 1.00000
20 -9.0864 1.00000
21 -7.6163 1.00000
22 -7.4626 1.00000
23 -6.6780 1.00000
24 -6.5206 1.00000
25 -6.2900 1.00000
26 -5.7490 1.00556
27 -5.4700 0.96402
28 -4.8872 -0.00395
29 -1.7976 -0.00000
30 -0.5700 -0.00000
31 -0.4015 -0.00000
32 -0.1944 -0.00000
33 -0.0053 -0.00000
34 0.1113 0.00000
35 0.1881 0.00000
36 0.2192 0.00000
37 0.2899 0.00000
38 0.3171 0.00000
39 0.3855 0.00000
40 0.4418 0.00000
41 0.4534 0.00000
42 0.4668 0.00000
43 0.4892 0.00000
44 0.4969 0.00000
45 0.5204 0.00000
46 0.5638 0.00000
47 0.5715 0.00000
48 0.5970 0.00000
49 0.6562 0.00000
50 0.6699 0.00000
51 0.6904 0.00000
52 0.7259 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7825 1.00000
2 -24.2713 1.00000
3 -23.4032 1.00000
4 -18.9518 1.00000
5 -16.7083 1.00000
6 -16.6579 1.00000
7 -16.0637 1.00000
8 -14.6227 1.00000
9 -13.0192 1.00000
10 -11.8009 1.00000
11 -11.3250 1.00000
12 -11.1899 1.00000
13 -10.7218 1.00000
14 -10.6289 1.00000
15 -10.2592 1.00000
16 -10.1955 1.00000
17 -9.6851 1.00000
18 -9.5888 1.00000
19 -9.1688 1.00000
20 -9.0930 1.00000
21 -7.6267 1.00000
22 -7.4514 1.00000
23 -6.7445 1.00000
24 -6.6724 1.00000
25 -6.3050 1.00000
26 -5.7587 1.00468
27 -5.5379 1.02969
28 -4.5681 -0.00000
29 -1.8318 -0.00000
30 -0.5496 -0.00000
31 -0.3526 -0.00000
32 -0.1579 -0.00000
33 0.0074 0.00000
34 0.1236 0.00000
35 0.2073 0.00000
36 0.2360 0.00000
37 0.2989 0.00000
38 0.3405 0.00000
39 0.4153 0.00000
40 0.4588 0.00000
41 0.4702 0.00000
42 0.4744 0.00000
43 0.4993 0.00000
44 0.5098 0.00000
45 0.5307 0.00000
46 0.5748 0.00000
47 0.5891 0.00000
48 0.6047 0.00000
49 0.6582 0.00000
50 0.6722 0.00000
51 0.6941 0.00000
52 0.7274 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
19.702 27.496 0.011 0.032 0.003 0.020 0.060 0.006
27.496 38.378 0.015 0.045 0.004 0.028 0.083 0.008
0.011 0.015 4.354 0.002 0.000 8.125 0.004 0.001
0.032 0.045 0.002 4.362 0.001 0.004 8.139 0.002
0.003 0.004 0.000 0.001 4.354 0.001 0.002 8.124
0.020 0.028 8.125 0.004 0.001 15.169 0.008 0.001
0.060 0.083 0.004 8.139 0.002 0.008 15.196 0.003
0.006 0.008 0.001 0.002 8.124 0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.676 27.460 0.008 0.025 0.002 0.014 0.047 0.004
27.460 38.329 0.011 0.035 0.003 0.019 0.065 0.005
0.008 0.011 4.344 -0.000 -0.000 8.106 -0.000 -0.000
0.025 0.035 -0.000 4.349 0.000 -0.000 8.114 0.000
0.002 0.003 -0.000 0.000 4.345 -0.000 0.000 8.107
0.014 0.019 8.106 -0.000 -0.000 15.134 -0.001 -0.001
0.047 0.065 -0.000 8.114 0.000 -0.001 15.149 0.001
0.004 0.005 -0.000 0.000 8.107 -0.001 0.001 15.137
total augmentation occupancy for first ion, spin component: 1
6.976 -3.276 -0.418 -2.020 -0.375 0.188 0.743 0.145
-3.276 1.859 0.441 1.259 0.271 -0.146 -0.394 -0.090
-0.418 0.441 3.838 -0.639 -0.037 -1.082 0.213 0.027
-2.020 1.259 -0.639 2.371 -0.221 0.203 -0.601 0.076
-0.375 0.271 -0.037 -0.221 3.791 0.026 0.079 -1.138
0.188 -0.146 -1.082 0.203 0.026 0.331 -0.062 -0.011
0.743 -0.394 0.213 -0.601 0.079 -0.062 0.176 -0.025
0.145 -0.090 0.027 0.076 -1.138 -0.011 -0.025 0.366
total augmentation occupancy for first ion, spin component: 2
0.180 -0.103 -0.014 0.028 -0.003 0.001 -0.015 -0.000
-0.103 0.093 0.063 0.075 0.019 -0.007 -0.002 -0.002
-0.014 0.063 0.060 0.124 0.014 -0.009 -0.012 0.000
0.028 0.075 0.124 0.179 0.035 -0.016 -0.013 -0.003
-0.003 0.019 0.014 0.035 0.048 -0.000 -0.002 -0.014
0.001 -0.007 -0.009 -0.016 -0.000 0.002 0.002 -0.000
-0.015 -0.002 -0.012 -0.013 -0.002 0.002 -0.000 0.000
-0.000 -0.002 0.000 -0.003 -0.014 -0.000 0.000 0.005
------------------------ 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 1571.15586 2586.79671 618.89895 221.09879 -575.29453 -444.22479
Hartree 2079.56369 3097.58391 1525.64539 153.66255 -471.07884 -379.57340
E(xc) -213.16716 -213.23034 -214.55891 0.12215 -0.18414 -0.01184
Local -4215.29471 -6246.28089 -2719.06579 -365.89490 1045.81723 822.91102
n-local -88.69767 -85.13111 -90.48645 2.44522 -2.45703 -2.90013
augment 13.09708 12.69962 14.37672 -0.68734 -0.01828 0.76716
Kinetic 853.53175 842.77796 858.81103 -17.12710 -1.93531 2.03420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1329852 -3.8399920 -5.4349154 -6.3806286 -5.1509060 -0.9977789
in kB 0.1512703 -0.5126957 -0.7256415 -0.8519082 -0.6877221 -0.1332182
external PRESSURE = -0.3623556 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
-----------------------------------------------------------------------------------------------
-.534E+02 -.312E+02 -.166E+03 0.529E+02 0.316E+02 0.158E+03 -.334E+00 -.560E+01 0.390E+01 0.665E-04 -.409E-05 0.175E-03
0.155E+02 -.609E+02 0.105E+03 -.134E+02 0.625E+02 -.105E+03 0.426E+00 0.333E+01 0.724E+00 0.861E-04 0.128E-03 0.101E-03
-.675E+02 -.218E+03 0.145E+02 0.675E+02 0.217E+03 -.153E+02 -.246E+01 -.870E+00 0.592E+00 0.439E-05 -.125E-04 0.675E-04
0.147E+03 0.143E+03 -.118E+03 -.151E+03 -.144E+03 0.119E+03 0.544E+01 0.710E+00 -.198E+01 0.155E-03 0.157E-04 -.117E-05
-.225E+03 -.546E+02 0.303E+02 0.228E+03 0.582E+02 -.317E+02 -.296E+01 -.570E+01 0.170E+01 -.907E-05 0.791E-04 0.398E-04
0.174E+03 -.165E+03 -.265E+02 -.176E+03 0.169E+03 0.262E+02 0.143E+01 -.563E+01 0.127E+00 -.220E-04 0.183E-03 0.624E-04
0.225E+02 -.567E+01 0.888E+02 -.251E+02 0.465E+01 -.937E+02 0.225E+01 0.880E+00 0.522E+01 0.109E-04 0.208E-04 0.593E-05
0.905E+00 -.758E+02 0.383E+02 -.159E+01 0.804E+02 -.418E+02 0.111E+01 -.455E+01 0.316E+01 0.558E-05 -.659E-05 0.130E-04
-.439E+02 -.472E+02 -.512E+02 0.464E+02 0.483E+02 0.553E+02 -.336E+01 -.355E+00 -.439E+01 -.144E-04 -.103E-04 -.284E-05
0.175E+02 0.733E+02 -.464E+02 -.173E+02 -.787E+02 0.494E+02 0.269E-03 0.500E+01 -.289E+01 0.688E-05 0.143E-04 -.485E-05
0.332E+02 -.190E+02 -.745E+02 -.343E+02 0.232E+02 0.783E+02 0.757E+00 -.432E+01 -.365E+01 0.234E-04 -.122E-04 -.235E-05
0.765E+02 0.333E+02 0.272E+02 -.810E+02 -.332E+02 -.312E+02 0.436E+01 -.708E-01 0.386E+01 0.111E-04 -.796E-05 0.155E-04
-.904E+02 0.136E+02 0.384E+01 0.963E+02 -.158E+02 -.373E+01 -.552E+01 0.173E+01 0.329E-01 -.133E-04 0.926E-05 0.268E-05
-.338E+02 -.316E+02 0.724E+02 0.330E+02 0.343E+02 -.776E+02 0.126E+01 -.274E+01 0.508E+01 0.219E-05 0.301E-05 0.212E-04
-.420E+02 -.449E+02 -.550E+02 0.419E+02 0.483E+02 0.593E+02 0.762E+00 -.368E+01 -.433E+01 -.159E-04 -.544E-05 -.234E-05
0.888E+02 -.223E+02 0.233E+01 -.950E+02 0.222E+02 -.265E+01 0.577E+01 -.146E+00 0.375E+00 -.774E-05 0.143E-04 0.480E-05
0.130E+02 -.495E+02 -.704E+02 -.115E+02 0.518E+02 0.758E+02 -.159E+01 -.194E+01 -.518E+01 0.109E-04 0.544E-05 0.256E-05
0.193E+02 -.669E+02 0.453E+02 -.174E+02 0.706E+02 -.494E+02 -.227E+01 -.344E+01 0.407E+01 0.214E-05 0.152E-04 0.100E-04
-.878E+02 0.284E+03 0.647E+01 0.110E+03 -.303E+03 -.237E+02 -.227E+02 0.200E+02 0.196E+02 -.237E-04 -.136E-04 0.196E-03
-.187E+03 0.225E+03 0.483E+02 0.184E+03 -.258E+03 -.557E+02 0.298E+01 0.345E+02 0.842E+01 0.115E-04 0.151E-03 0.133E-03
0.230E+03 0.619E+02 0.791E+02 -.238E+03 -.906E+02 -.903E+02 0.778E+01 0.317E+02 0.124E+02 0.105E-03 0.111E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.690E+01 -.588E+02 -.469E+02 0.142E-12 0.568E-13 0.426E-13 -.689E+01 0.588E+02 0.468E+02 0.395E-03 0.578E-03 0.940E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -0.860740 -5.160613 -4.433838
6.51739 11.20198 9.39888 2.471257 4.902050 0.380938
7.20443 12.41264 9.64776 -2.433221 -1.944812 -0.256132
4.67563 7.91985 11.37009 1.249210 -0.367789 -0.659805
8.87900 10.46011 9.70171 0.570461 -2.075581 0.247498
4.22472 11.37261 10.30784 -0.526601 -1.245188 -0.152086
6.06644 11.04082 8.41659 -0.335974 -0.137342 0.283748
7.00989 13.28962 9.02725 0.427883 0.020786 -0.284494
7.86121 12.48565 10.53001 -0.817735 0.759666 -0.275009
4.68474 6.97851 11.91702 0.296025 -0.395343 0.141781
4.54537 8.74628 12.07153 -0.330067 -0.110907 0.191564
3.85115 7.91867 10.65599 -0.127357 -0.017007 -0.097322
9.91339 10.12236 9.70481 0.332889 -0.509098 0.143564
8.66056 10.96002 8.75947 0.392135 -0.119389 -0.125661
8.72112 11.15540 10.52664 0.644831 -0.286968 0.006573
3.13858 11.38956 10.24371 -0.426247 -0.241391 0.053360
4.53741 11.73186 11.28728 -0.026556 0.344261 0.224694
4.64588 12.01632 9.53308 -0.366875 0.194335 -0.019046
5.97871 8.09179 10.63755 -0.481733 1.306337 2.435750
7.96549 9.28858 9.86423 0.269217 2.005083 1.038374
4.71342 9.97175 10.11826 0.079198 3.078910 1.155547
-----------------------------------------------------------------------------------
total drift: 0.012875 0.010760 -0.009264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.2557064851 eV
energy without entropy= -109.2740459949 energy(sigma->0) = -109.26181966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4762132E+01 (-0.6466918E+02)
number of electron 54.0000008 magnetization -0.0671209
augmentation part 2.5733044 magnetization -0.0469435
free energy = -0.104493569075E+03 energy without entropy= -0.104505614774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1202198E+01 (-0.2482925E+01)
number of electron 54.0000010 magnetization -0.0650917
augmentation part 2.6515471 magnetization -0.0451912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
free energy = -0.105695766703E+03 energy without entropy= -0.105707631921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4541021E+00 (-0.2151776E+00)
number of electron 54.0000009 magnetization -0.0621324
augmentation part 2.5703103 magnetization -0.0402589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
1.1186 1.1186
free energy = -0.105241664562E+03 energy without entropy= -0.105253496943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6692643E-01 (-0.3663518E-01)
number of electron 54.0000009 magnetization -0.0596514
augmentation part 2.5658365 magnetization -0.0327392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
1.3553 1.3553 0.7288
free energy = -0.105174738127E+03 energy without entropy= -0.105186624947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8764088E-02 (-0.5025999E-02)
number of electron 54.0000009 magnetization -0.0573785
augmentation part 2.5646608 magnetization -0.0304725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
1.9608 1.1815 0.8408 0.7035
free energy = -0.105165974039E+03 energy without entropy= -0.105177844192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1256682E-02 (-0.2825779E-02)
number of electron 54.0000009 magnetization -0.0556793
augmentation part 2.5617385 magnetization -0.0312311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.2284 1.1212 0.9165 0.9165 0.6257
free energy = -0.105167230721E+03 energy without entropy= -0.105179043693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1396500E-02 (-0.3180473E-03)
number of electron 54.0000009 magnetization -0.0522242
augmentation part 2.5612651 magnetization -0.0297449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.2329 1.4055 1.0996 1.0996 0.8690 0.6169
free energy = -0.105168627221E+03 energy without entropy= -0.105180401489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2897092E-02 (-0.4695979E-03)
number of electron 54.0000009 magnetization -0.0497952
augmentation part 2.5605120 magnetization -0.0315166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.5468 1.9464 1.0433 0.9409 0.9409 0.6922 0.6037
free energy = -0.105171524313E+03 energy without entropy= -0.105183234918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1808065E-02 (-0.1130291E-03)
number of electron 54.0000009 magnetization -0.0462266
augmentation part 2.5607843 magnetization -0.0303873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.8285 1.9653 1.1424 0.9281 0.9281 0.9283 0.7178 0.6038
free energy = -0.105173332377E+03 energy without entropy= -0.105185011780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2523792E-02 (-0.1393798E-03)
number of electron 54.0000009 magnetization -0.0423470
augmentation part 2.5611904 magnetization -0.0298181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
3.2049 2.0835 1.4191 0.9277 0.9277 1.0291 0.9841 0.6038 0.6742
free energy = -0.105175856169E+03 energy without entropy= -0.105187503171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2355922E-02 (-0.7254154E-04)
number of electron 54.0000009 magnetization -0.0373537
augmentation part 2.5613511 magnetization -0.0277691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
3.8018 2.3666 1.7377 0.9866 0.9866 1.0218 1.0218 0.7885 0.6017 0.6610
free energy = -0.105178212091E+03 energy without entropy= -0.105189837258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2301048E-02 (-0.6358252E-04)
number of electron 54.0000009 magnetization -0.0322194
augmentation part 2.5613803 magnetization -0.0258244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
5.0208 2.5162 1.8527 1.1151 1.1151 0.9782 0.9782 0.9202 0.7204 0.6061
0.6546
free energy = -0.105180513139E+03 energy without entropy= -0.105192121515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1756516E-02 (-0.3666651E-04)
number of electron 54.0000009 magnetization -0.0285377
augmentation part 2.5612758 magnetization -0.0247721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
5.9129 2.5718 1.9240 1.3901 0.9771 0.9771 1.1361 0.9211 0.9211 0.6731
0.6055 0.6233
free energy = -0.105182269655E+03 energy without entropy= -0.105193869574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9566677E-03 (-0.1022207E-04)
number of electron 54.0000009 magnetization -0.0243929
augmentation part 2.5613148 magnetization -0.0219697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
6.5477 2.5867 2.0241 1.4923 1.0056 1.0056 1.0667 1.0255 1.0255 0.7572
0.6768 0.6216 0.6216
free energy = -0.105183226323E+03 energy without entropy= -0.105194823727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8364523E-03 (-0.4882080E-05)
number of electron 54.0000009 magnetization -0.0194450
augmentation part 2.5613817 magnetization -0.0181156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
6.9315 2.7587 2.5486 1.8064 1.3138 0.9828 0.9828 1.0721 0.9456 0.9456
0.6996 0.6996 0.6195 0.6195
free energy = -0.105184062775E+03 energy without entropy= -0.105195659018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7165632E-03 (-0.4045455E-05)
number of electron 54.0000009 magnetization -0.0172316
augmentation part 2.5614001 magnetization -0.0167161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
7.1617 3.3303 2.5237 1.9305 1.3273 0.9954 0.9954 1.1226 0.9142 0.9142
0.7523 0.7523 0.6834 0.6147 0.6147
free energy = -0.105184779339E+03 energy without entropy= -0.105196375200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2424061E-03 (-0.4813723E-06)
number of electron 54.0000009 magnetization -0.0134219
augmentation part 2.5613798 magnetization -0.0131103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
7.4197 3.6017 2.4717 1.9683 1.4671 1.1906 1.0158 1.0158 1.0919 1.0919
0.9107 0.8136 0.6698 0.6698 0.6162 0.6162
free energy = -0.105185021745E+03 energy without entropy= -0.105196617571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3911654E-03 (-0.9877575E-06)
number of electron 54.0000009 magnetization -0.0115120
augmentation part 2.5613393 magnetization -0.0113769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
7.6702 4.3817 2.3511 2.3511 1.9980 1.0132 1.0132 1.2231 1.0118 1.0118
1.0527 0.7858 0.7858 0.6653 0.6168 0.6267 0.6267
free energy = -0.105185412910E+03 energy without entropy= -0.105197008723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1889885E-03 (-0.2985681E-06)
number of electron 54.0000009 magnetization -0.0092112
augmentation part 2.5613375 magnetization -0.0091296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
7.7805 4.9520 2.5781 2.3845 1.9304 1.1085 1.1085 1.2076 1.2076 0.9823
0.9823 0.8821 0.8821 0.6862 0.6862 0.6094 0.6331 0.6331
free energy = -0.105185601899E+03 energy without entropy= -0.105197197710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2313909E-03 (-0.2383495E-06)
number of electron 54.0000009 magnetization -0.0071104
augmentation part 2.5613512 magnetization -0.0070541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
8.3678 5.8339 3.0309 2.5024 1.7584 1.6547 1.1888 1.1888 1.2079 0.9943
0.9943 0.9188 0.9188 0.7643 0.7643 0.6823 0.6184 0.6184 0.6122
free energy = -0.105185833290E+03 energy without entropy= -0.105197429101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2039674E-03 (-0.1692051E-06)
number of electron 54.0000009 magnetization -0.0059136
augmentation part 2.5613613 magnetization -0.0058733
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
8.9234 6.2232 3.2752 2.5776 1.8971 1.5998 1.2144 1.2144 0.9884 0.9884
1.1462 1.1462 0.8700 0.8700 0.7393 0.7393 0.6719 0.6174 0.6174 0.6187
free energy = -0.105186037257E+03 energy without entropy= -0.105197633068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1140028E-03 (-0.5738468E-07)
number of electron 54.0000009 magnetization -0.0039996
augmentation part 2.5613614 magnetization -0.0039616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
9.2700 6.6276 3.5252 2.6033 2.0647 1.7016 1.3164 1.3164 1.2580 1.2580
0.9929 0.9929 0.9493 0.9493 0.8098 0.8098 0.6826 0.6639 0.6238 0.6238
0.6152
free energy = -0.105186151260E+03 energy without entropy= -0.105197747071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1691146E-03 (-0.8731815E-07)
number of electron 54.0000009 magnetization -0.0029126
augmentation part 2.5613553 magnetization -0.0028693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
10.1502 7.1654 4.2747 2.7269 2.5296 1.8798 1.2902 1.2902 1.4176 0.9922
0.9922 1.0986 1.0307 0.8754 0.8754 0.8812 0.7631 0.6992 0.6397 0.6249
0.6249 0.6148
free energy = -0.105186320374E+03 energy without entropy= -0.105197916186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8070077E-04 (-0.3936050E-07)
number of electron 54.0000009 magnetization -0.0021474
augmentation part 2.5613546 magnetization -0.0021074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9889
10.6720 7.3776 4.5834 2.7476 2.5957 1.8780 1.5504 1.3024 1.3024 0.9961
0.9961 1.1127 1.1127 0.9857 0.9857 0.8151 0.8151 0.7360 0.6825 0.6309
0.6309 0.6173 0.6173
free energy = -0.105186401075E+03 energy without entropy= -0.105197996886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4877518E-04 (-0.1558521E-07)
number of electron 54.0000009 magnetization -0.0010701
augmentation part 2.5613571 magnetization -0.0010363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0815
11.6987 7.6780 5.1717 3.0923 2.6278 2.2201 1.8510 1.3617 1.3617 1.2305
1.2305 0.9948 0.9948 1.0114 1.0114 0.9017 0.8148 0.8148 0.7242 0.6149
0.6236 0.6236 0.6603 0.6420
free energy = -0.105186449850E+03 energy without entropy= -0.105198045661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5470798E-04 (-0.1950516E-07)
number of electron 54.0000009 magnetization -0.0007331
augmentation part 2.5613597 magnetization -0.0007126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1136
12.4337 7.9620 5.5533 3.5421 2.6020 2.4061 1.8379 1.3268 1.3268 1.4568
0.9960 0.9960 1.0638 1.0638 0.9958 0.9958 0.8229 0.8007 0.8007 0.7021
0.6503 0.6503 0.6120 0.6205 0.6205
free energy = -0.105186504558E+03 energy without entropy= -0.105198100369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1279935E-04 (-0.5168341E-08)
number of electron 54.0000009 magnetization -0.0004475
augmentation part 2.5613589 magnetization -0.0004335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1288
12.8693 8.1835 5.8055 3.7470 2.5132 2.5132 1.8029 1.6859 1.3808 1.3808
0.9963 0.9963 1.1421 1.1421 1.0612 1.0612 0.8354 0.8354 0.7785 0.7785
0.6980 0.6120 0.6226 0.6226 0.6426 0.6426
free energy = -0.105186517358E+03 energy without entropy= -0.105198113168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1038515E-04 (-0.3496770E-08)
number of electron 54.0000009 magnetization -0.0002472
augmentation part 2.5613562 magnetization -0.0002397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1576
13.3281 8.4241 6.0923 4.0101 2.6032 2.6032 1.9474 1.9474 1.3738 1.3738
1.2347 1.2347 0.9964 0.9964 1.0486 1.0486 0.9088 0.9088 0.8177 0.8177
0.7010 0.7010 0.6522 0.6243 0.6243 0.6123 0.6249
free energy = -0.105186527743E+03 energy without entropy= -0.105198123554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6776450E-05 (-0.1554996E-08)
number of electron 54.0000009 magnetization -0.0002472
augmentation part 2.5613562 magnetization -0.0002397
free energy = -0.105186534519E+03 energy without entropy= -0.105198130330E+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 -94.5734 2 -58.8447 3 -58.6885 4 -59.7441 5 -59.3815
6 -59.1402 7 -41.5762 8 -41.4969 9 -41.5762 10 -41.7858
11 -41.5771 12 -41.5556 13 -42.1211 14 -41.1951 15 -41.4515
16 -41.5973 17 -41.1078 18 -41.0638 19 -81.3475 20 -80.4712
21 -80.0473
E-fermi : -4.4757 XC(G=0): -0.2420 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6933 1.00000
2 -25.4760 1.00000
3 -25.3767 1.00000
4 -20.2457 1.00000
5 -17.3572 1.00000
6 -16.3658 1.00000
7 -16.0931 1.00000
8 -13.5975 1.00000
9 -13.2272 1.00000
10 -12.4631 1.00000
11 -12.1617 1.00000
12 -11.6941 1.00000
13 -11.4723 1.00000
14 -11.1875 1.00000
15 -11.0567 1.00000
16 -10.7132 1.00000
17 -10.3294 1.00000
18 -10.1497 1.00000
19 -9.4211 1.00000
20 -8.2587 1.00000
21 -7.8287 1.00000
22 -7.6126 1.00000
23 -7.1788 1.00000
24 -6.6614 1.00000
25 -6.4248 1.00000
26 -5.9431 1.00000
27 -4.6440 1.00000
28 -3.3164 -0.00000
29 -0.4915 -0.00000
30 -0.3525 -0.00000
31 -0.2698 -0.00000
32 -0.0895 -0.00000
33 0.0684 -0.00000
34 0.1435 -0.00000
35 0.2468 -0.00000
36 0.2650 -0.00000
37 0.3177 -0.00000
38 0.3735 -0.00000
39 0.4163 -0.00000
40 0.4936 -0.00000
41 0.5103 -0.00000
42 0.5192 -0.00000
43 0.5473 -0.00000
44 0.5641 -0.00000
45 0.5856 -0.00000
46 0.6048 -0.00000
47 0.6463 -0.00000
48 0.6664 -0.00000
49 0.6830 -0.00000
50 0.7163 -0.00000
51 0.7246 -0.00000
52 0.7390 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6933 1.00000
2 -25.4760 1.00000
3 -25.3767 1.00000
4 -20.2457 1.00000
5 -17.3572 1.00000
6 -16.3658 1.00000
7 -16.0931 1.00000
8 -13.5975 1.00000
9 -13.2272 1.00000
10 -12.4631 1.00000
11 -12.1617 1.00000
12 -11.6941 1.00000
13 -11.4723 1.00000
14 -11.1875 1.00000
15 -11.0567 1.00000
16 -10.7132 1.00000
17 -10.3294 1.00000
18 -10.1497 1.00000
19 -9.4211 1.00000
20 -8.2587 1.00000
21 -7.8287 1.00000
22 -7.6126 1.00000
23 -7.1788 1.00000
24 -6.6614 1.00000
25 -6.4248 1.00000
26 -5.9431 1.00000
27 -4.6440 1.00000
28 -3.3164 -0.00000
29 -0.4933 -0.00000
30 -0.3546 -0.00000
31 -0.2723 -0.00000
32 -0.0927 -0.00000
33 0.0664 -0.00000
34 0.0840 -0.00000
35 0.2359 -0.00000
36 0.2490 -0.00000
37 0.3023 -0.00000
38 0.3597 -0.00000
39 0.3939 -0.00000
40 0.4465 -0.00000
41 0.4552 -0.00000
42 0.4765 -0.00000
43 0.4983 -0.00000
44 0.5048 -0.00000
45 0.5473 -0.00000
46 0.5782 -0.00000
47 0.6180 -0.00000
48 0.6554 -0.00000
49 0.6729 -0.00000
50 0.7020 -0.00000
51 0.7109 -0.00000
52 0.7155 -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
19.717 27.517 -0.018 0.012 -0.000 -0.033 0.022 -0.000
27.517 38.408 -0.025 0.016 -0.000 -0.046 0.030 -0.001
-0.018 -0.025 4.362 0.002 0.002 8.139 0.003 0.003
0.012 0.016 0.002 4.365 0.000 0.003 8.145 0.001
-0.000 -0.000 0.002 0.000 4.358 0.003 0.001 8.131
-0.033 -0.046 8.139 0.003 0.003 15.194 0.005 0.006
0.022 0.030 0.003 8.145 0.001 0.005 15.206 0.001
-0.000 -0.001 0.003 0.001 8.131 0.006 0.001 15.181
pseudopotential strength for first ion, spin component: 2
19.717 27.517 -0.018 0.012 -0.000 -0.033 0.022 -0.000
27.517 38.408 -0.025 0.016 -0.000 -0.046 0.030 -0.001
-0.018 -0.025 4.362 0.002 0.002 8.139 0.003 0.003
0.012 0.016 0.002 4.365 0.000 0.003 8.145 0.001
-0.000 -0.000 0.002 0.000 4.358 0.003 0.001 8.131
-0.033 -0.046 8.139 0.003 0.003 15.194 0.005 0.006
0.022 0.030 0.003 8.145 0.001 0.005 15.206 0.001
-0.000 -0.001 0.003 0.001 8.131 0.006 0.001 15.181
total augmentation occupancy for first ion, spin component: 1
10.393 -5.408 -3.419 -0.580 -0.393 1.290 0.202 0.158
-5.408 3.105 2.230 0.413 0.253 -0.784 -0.108 -0.098
-3.419 2.230 6.207 -0.955 0.523 -1.983 0.370 -0.179
-0.580 0.413 -0.955 2.220 -0.787 0.357 -0.568 0.289
-0.393 0.253 0.523 -0.787 5.639 -0.180 0.290 -1.834
1.290 -0.784 -1.983 0.357 -0.180 0.676 -0.130 0.068
0.202 -0.108 0.370 -0.568 0.290 -0.130 0.161 -0.106
0.158 -0.098 -0.179 0.289 -1.834 0.068 -0.106 0.622
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1703.57712 2706.66366 511.91791 259.65945 -629.89082 -486.56536
Hartree 2153.89332 3133.11312 1535.88680 137.83922 -514.86427 -387.56400
E(xc) -216.81219 -216.97868 -218.34013 0.16583 -0.27125 0.00359
Local -4408.93132 -6369.30515 -2643.85632 -367.38692 1149.72929 872.32469
n-local -92.86254 -91.04967 -99.75541 3.96516 -3.26967 -2.99408
augment 13.40469 13.42363 16.23320 -1.05500 0.18955 0.74490
Kinetic 860.39460 869.69355 889.35187 -17.22047 5.96335 3.46282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.6078239 46.5046037 -7.6179386 15.9672775 7.5861796 -0.5874285
in kB 1.8168456 6.2090518 -1.0171074 2.1318675 1.0128671 -0.0784304
external PRESSURE = 2.3362633 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
-----------------------------------------------------------------------------------------------
-.462E+02 -.295E+02 -.738E+02 0.457E+02 0.294E+02 0.722E+02 0.108E+01 0.584E+01 -.218E+01 0.122E-04 -.246E-04 -.778E-05
0.436E+02 -.390E+01 0.110E+03 -.605E+02 -.311E+02 -.117E+03 -.474E+01 -.617E+01 -.343E+01 -.559E-05 -.243E-04 0.167E-05
-.925E+02 -.281E+03 -.538E+01 0.110E+03 0.315E+03 0.133E+02 0.370E+01 0.790E+01 0.230E+01 -.228E-05 -.304E-05 0.132E-05
0.169E+03 0.158E+03 -.114E+03 -.178E+03 -.160E+03 0.118E+03 0.647E+01 0.182E+01 -.201E+01 0.377E-04 0.279E-05 -.179E-04
-.247E+03 -.601E+02 0.391E+02 0.251E+03 0.678E+02 -.408E+02 -.532E+01 -.399E+01 0.152E+01 -.141E-04 -.261E-04 0.160E-05
0.198E+03 -.194E+03 -.253E+02 -.201E+03 0.203E+03 0.260E+02 0.309E+01 -.475E+01 0.387E+00 -.429E-05 0.479E-05 -.291E-05
0.233E+02 0.125E+01 0.829E+02 -.240E+02 -.151E+01 -.840E+02 0.190E+01 0.139E+01 0.324E+01 -.257E-06 -.275E-05 0.566E-06
-.549E+01 -.777E+02 0.367E+02 0.550E+01 0.807E+02 -.388E+02 0.278E+00 -.381E+01 0.238E+01 -.725E-06 0.720E-05 -.233E-05
-.453E+02 -.513E+02 -.490E+02 0.467E+02 0.524E+02 0.513E+02 -.288E+01 -.751E+00 -.332E+01 0.210E-05 0.251E-05 0.369E-05
0.197E+02 0.728E+02 -.465E+02 -.195E+02 -.773E+02 0.491E+02 0.352E+00 0.460E+01 -.296E+01 0.868E-06 -.137E-04 0.104E-04
0.370E+02 -.169E+02 -.736E+02 -.382E+02 0.197E+02 0.764E+02 0.101E+01 -.375E+01 -.325E+01 -.236E-05 0.141E-04 0.139E-04
0.766E+02 0.321E+02 0.259E+02 -.800E+02 -.320E+02 -.290E+02 0.429E+01 -.180E+00 0.314E+01 -.145E-04 0.116E-05 -.125E-04
-.933E+02 0.118E+02 0.429E+01 0.101E+03 -.143E+02 -.427E+01 -.619E+01 0.130E+01 0.419E-01 0.680E-05 -.430E-05 0.297E-06
-.354E+02 -.324E+02 0.696E+02 0.352E+02 0.340E+02 -.727E+02 0.103E+01 -.261E+01 0.403E+01 -.140E-05 0.436E-06 -.474E-05
-.431E+02 -.472E+02 -.524E+02 0.434E+02 0.498E+02 0.552E+02 0.733E+00 -.345E+01 -.356E+01 -.506E-06 0.213E-05 0.520E-05
0.905E+02 -.241E+02 0.222E+01 -.970E+02 0.242E+02 -.250E+01 0.576E+01 -.513E+00 0.297E+00 0.352E-05 0.179E-05 0.651E-07
0.129E+02 -.518E+02 -.692E+02 -.120E+02 0.539E+02 0.728E+02 -.151E+01 -.186E+01 -.430E+01 -.334E-05 0.569E-06 -.399E-05
0.210E+02 -.676E+02 0.439E+02 -.199E+02 0.707E+02 -.468E+02 -.198E+01 -.321E+01 0.338E+01 -.482E-05 -.160E-05 0.398E-05
-.100E+03 0.283E+03 -.159E+02 0.126E+03 -.313E+03 0.515E+01 -.247E+02 0.261E+02 0.111E+02 0.144E-03 0.245E-04 -.747E-04
-.173E+03 0.224E+03 0.317E+02 0.170E+03 -.259E+03 -.352E+02 0.178E+01 0.309E+02 0.412E+01 -.500E-04 -.569E-04 0.132E-05
0.200E+03 0.760E+02 0.600E+02 -.204E+03 -.113E+03 -.685E+02 0.476E+01 0.325E+02 0.841E+01 0.451E-05 0.314E-04 -.151E-04
-----------------------------------------------------------------------------------------------
0.111E+02 -.773E+02 -.192E+02 0.284E-13 0.227E-12 0.142E-13 -.111E+02 0.773E+02 0.193E+02 0.107E-03 -.640E-04 -.981E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40575 9.61197 10.48739 0.540914 5.757140 -3.782849
6.63661 11.43847 9.41725 -21.698844 -41.119519 -11.032799
7.08704 12.31882 9.63541 20.986245 42.034277 10.248302
4.73590 7.90211 11.33826 -2.788916 0.233885 2.081900
8.90652 10.35998 9.71365 -0.596740 3.738725 -0.137100
4.19932 11.31254 10.30050 0.139802 4.618864 1.043764
6.05023 11.03420 8.43028 1.136576 1.130292 2.149833
7.03053 13.29062 9.01352 0.280233 -0.786072 0.333315
7.82176 12.52230 10.51675 -1.428464 0.417067 -0.980073
4.69902 6.95944 11.92386 0.502201 0.050659 -0.386584
4.52945 8.74093 12.08077 -0.212884 -0.979239 -0.468632
3.84500 7.91785 10.65130 0.879503 -0.093160 0.114555
9.92945 10.09780 9.71173 1.315282 -1.262201 0.059382
8.67948 10.95426 8.75341 0.792481 -0.973379 0.923826
8.75223 11.14156 10.52695 0.990670 -0.827673 -0.743353
3.11802 11.37792 10.24628 -0.700727 -0.365910 0.013722
4.53613 11.74847 11.29812 -0.676451 0.250775 -0.669481
4.62818 12.02569 9.53216 -0.826147 -0.129303 0.410460
5.95547 8.15481 10.75506 0.855404 -3.442065 0.264964
7.97848 9.38531 9.91432 -0.923948 -3.564134 0.584827
4.71724 10.12029 10.17400 1.433811 -4.689028 -0.027979
-----------------------------------------------------------------------------------
total drift: 0.001836 0.000168 0.048666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -105.1865345193 eV
energy without entropy= -105.1981303300 energy(sigma->0) = -105.19039979
d Force =-0.7825406E+01[-0.216E+02, 0.596E+01] d Energy =-0.4069172E+01-0.376E+01
d Force =-0.1481751E+03[-0.161E+03,-0.136E+03] d Ewald =-0.1453071E+03-0.287E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 4.069172 1 .order 7.825406 -5.959269 21.610082
(g-gl).g = 0.596E+01 g.g = 0.596E+01 gl.gl = 0.000E+00
g(Force) = 0.596E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.41456 (harmonic = 0.21616) maximal distance =0.09803790
next E = -110.758551 (d E = -1.50284)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5450916E+01 (-0.2406437E+02)
number of electron 53.9999931 magnetization -0.0001364
augmentation part 2.3980290 magnetization -0.0003599
free energy = -0.110637443718E+03 energy without entropy= -0.110649040055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1557083E+00 (-0.9328952E+00)
number of electron 53.9999929 magnetization -0.0001377
augmentation part 2.4227675 magnetization -0.0001551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
0.7785
free energy = -0.110793151983E+03 energy without entropy= -0.110804747833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1527591E+00 (-0.6676432E-01)
number of electron 53.9999930 magnetization -0.0001575
augmentation part 2.4099364 magnetization 0.0000703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
1.1071 1.1071
free energy = -0.110640392900E+03 energy without entropy= -0.110651988737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3162475E-01 (-0.1107652E-01)
number of electron 53.9999930 magnetization -0.0001536
augmentation part 2.4072321 magnetization -0.0000540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
2.2153 1.0378 1.0911
free energy = -0.110608768150E+03 energy without entropy= -0.110620363962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1659763E-01 (-0.7398439E-02)
number of electron 53.9999930 magnetization -0.0001259
augmentation part 2.4030477 magnetization -0.0004289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.3021 0.9822 0.9822 0.9778
free energy = -0.110592170522E+03 energy without entropy= -0.110603766361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1497671E-02 (-0.2496953E-02)
number of electron 53.9999930 magnetization -0.0001078
augmentation part 2.4020138 magnetization -0.0002706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.3003 1.1335 1.1335 0.7762 0.7762
free energy = -0.110593668193E+03 energy without entropy= -0.110605264012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4023994E-03 (-0.2545409E-03)
number of electron 53.9999930 magnetization -0.0000859
augmentation part 2.4035267 magnetization -0.0001668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.1896 1.4949 1.4949 0.8785 0.7480 0.7480
free energy = -0.110594070592E+03 energy without entropy= -0.110605666406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5952092E-03 (-0.8888235E-04)
number of electron 53.9999930 magnetization -0.0000725
augmentation part 2.4042089 magnetization -0.0000794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.2570 2.2570 1.1212 1.1212 0.7756 0.7823 0.7823
free energy = -0.110594665801E+03 energy without entropy= -0.110606261613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8579968E-03 (-0.4212075E-04)
number of electron 53.9999930 magnetization -0.0000666
augmentation part 2.4036550 magnetization -0.0000474
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.5293 2.1642 1.1121 1.1121 0.9911 0.8079 0.8079 0.7726
free energy = -0.110595523798E+03 energy without entropy= -0.110607119610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7101877E-03 (-0.1372546E-04)
number of electron 53.9999930 magnetization -0.0000612
augmentation part 2.4036855 magnetization -0.0000451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.6136 2.0511 1.3231 1.3231 0.8130 0.8130 0.9963 0.9010 0.6916
free energy = -0.110596233986E+03 energy without entropy= -0.110607829798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8280742E-03 (-0.1129145E-04)
number of electron 53.9999930 magnetization -0.0000517
augmentation part 2.4034947 magnetization -0.0000439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.8260 2.3757 1.5002 1.5002 1.0865 1.0865 0.7935 0.7935 0.8408 0.6389
free energy = -0.110597062060E+03 energy without entropy= -0.110608657872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9285348E-03 (-0.1088469E-04)
number of electron 53.9999930 magnetization -0.0000430
augmentation part 2.4033348 magnetization -0.0000353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
4.1438 2.2891 1.6435 1.6435 1.4109 0.9883 0.9883 0.8046 0.8046 0.8140
0.6333
free energy = -0.110597990595E+03 energy without entropy= -0.110609586407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6375683E-03 (-0.9606965E-05)
number of electron 53.9999930 magnetization -0.0000376
augmentation part 2.4032654 magnetization -0.0000307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
5.1012 2.4241 1.7311 1.7311 1.2299 1.2299 0.8146 0.8146 0.9681 0.9681
0.8196 0.6278
free energy = -0.110598628163E+03 energy without entropy= -0.110610223975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3144308E-03 (-0.2206777E-05)
number of electron 53.9999930 magnetization -0.0000329
augmentation part 2.4032935 magnetization -0.0000282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
5.4255 2.5501 1.7747 1.7747 1.3949 1.3949 0.9469 0.9469 0.8065 0.8065
0.9056 0.8427 0.6273
free energy = -0.110598942594E+03 energy without entropy= -0.110610538406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1982744E-03 (-0.6655333E-06)
number of electron 53.9999930 magnetization -0.0000272
augmentation part 2.4032748 magnetization -0.0000246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
6.0025 2.7027 2.2715 1.6198 1.6198 1.2004 1.2004 1.0286 1.0286 0.8066
0.8066 0.8186 0.7599 0.6273
free energy = -0.110599140868E+03 energy without entropy= -0.110610736680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1632468E-03 (-0.9564911E-06)
number of electron 53.9999930 magnetization -0.0000234
augmentation part 2.4032677 magnetization -0.0000233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
6.9878 3.1140 2.4138 1.7608 1.7608 1.2866 1.2866 0.9712 0.9712 0.8043
0.8043 0.9478 0.8341 0.6271 0.6764
free energy = -0.110599304115E+03 energy without entropy= -0.110610899927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6629607E-04 (-0.1772806E-06)
number of electron 53.9999930 magnetization -0.0000192
augmentation part 2.4032700 magnetization -0.0000182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
7.2962 3.3596 2.3858 1.8056 1.8056 1.2872 1.2872 1.0492 1.0492 1.0988
0.8070 0.8070 0.8936 0.8647 0.6272 0.6581
free energy = -0.110599370411E+03 energy without entropy= -0.110610966223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5173870E-04 (-0.1113275E-06)
number of electron 53.9999930 magnetization -0.0000157
augmentation part 2.4032768 magnetization -0.0000153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
7.7077 4.0098 2.4421 2.4421 1.6692 1.6692 1.2827 1.2827 0.9822 0.9822
0.8065 0.8065 0.9123 0.8701 0.7800 0.6274 0.6409
free energy = -0.110599422150E+03 energy without entropy= -0.110611017962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2911991E-04 (-0.6913694E-07)
number of electron 53.9999930 magnetization -0.0000136
augmentation part 2.4032810 magnetization -0.0000131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
8.0857 4.4924 2.6769 2.3141 1.7637 1.7637 1.2428 1.2428 1.0286 1.0286
0.8074 0.8074 0.9738 0.9738 0.8419 0.7177 0.6263 0.6341
free energy = -0.110599451270E+03 energy without entropy= -0.110611047082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1162117E-04 (-0.2235598E-07)
number of electron 53.9999930 magnetization -0.0000112
augmentation part 2.4032769 magnetization -0.0000110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
8.2923 5.0001 2.8334 2.1308 2.1308 1.4523 1.4523 1.3610 1.3610 0.9712
0.9712 0.9974 0.9974 0.8063 0.8063 0.8205 0.6950 0.6265 0.6265
free energy = -0.110599462891E+03 energy without entropy= -0.110611058703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9985958E-05 (-0.1385192E-07)
number of electron 53.9999930 magnetization -0.0000112
augmentation part 2.4032769 magnetization -0.0000110
free energy = -0.110599472877E+03 energy without entropy= -0.110611068689E+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 -94.5037 2 -58.9046 3 -58.5679 4 -59.2708 5 -59.2655
6 -59.2675 7 -42.1644 8 -41.9189 9 -42.0288 10 -41.6108
11 -41.7146 12 -41.4082 13 -41.8844 14 -41.5611 15 -41.9384
16 -41.8236 17 -41.7839 18 -41.6617 19 -80.3088 20 -80.2682
21 -80.0741
E-fermi : -5.2245 XC(G=0): -0.2566 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3048 1.00000
2 -24.6663 1.00000
3 -24.2997 1.00000
4 -19.4735 1.00000
5 -16.7774 1.00000
6 -16.3846 1.00000
7 -16.1543 1.00000
8 -14.1239 1.00000
9 -13.0812 1.00000
10 -12.0049 1.00000
11 -11.5711 1.00000
12 -11.3464 1.00000
13 -11.0368 1.00000
14 -10.6907 1.00000
15 -10.5601 1.00000
16 -10.2486 1.00000
17 -9.8708 1.00000
18 -9.6704 1.00000
19 -9.5153 1.00000
20 -8.7750 1.00000
21 -7.5138 1.00000
22 -7.1641 1.00000
23 -6.9537 1.00000
24 -6.5410 1.00000
25 -6.3730 1.00000
26 -6.1502 1.00000
27 -5.3929 1.00000
28 -4.2575 -0.00000
29 -0.9645 -0.00000
30 -0.4748 -0.00000
31 -0.3022 -0.00000
32 -0.1423 -0.00000
33 -0.0008 -0.00000
34 0.1028 0.00000
35 0.2195 0.00000
36 0.2484 0.00000
37 0.3014 0.00000
38 0.3765 0.00000
39 0.4449 0.00000
40 0.4558 0.00000
41 0.4602 0.00000
42 0.4851 0.00000
43 0.4987 0.00000
44 0.5094 0.00000
45 0.5454 0.00000
46 0.5612 0.00000
47 0.5836 0.00000
48 0.6276 0.00000
49 0.6636 0.00000
50 0.6806 0.00000
51 0.7036 0.00000
52 0.7228 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3048 1.00000
2 -24.6663 1.00000
3 -24.2997 1.00000
4 -19.4735 1.00000
5 -16.7774 1.00000
6 -16.3846 1.00000
7 -16.1543 1.00000
8 -14.1239 1.00000
9 -13.0812 1.00000
10 -12.0049 1.00000
11 -11.5711 1.00000
12 -11.3464 1.00000
13 -11.0368 1.00000
14 -10.6907 1.00000
15 -10.5601 1.00000
16 -10.2486 1.00000
17 -9.8708 1.00000
18 -9.6704 1.00000
19 -9.5153 1.00000
20 -8.7750 1.00000
21 -7.5138 1.00000
22 -7.1641 1.00000
23 -6.9537 1.00000
24 -6.5410 1.00000
25 -6.3730 1.00000
26 -6.1502 1.00000
27 -5.3929 1.00000
28 -4.2575 -0.00000
29 -0.9645 -0.00000
30 -0.4750 -0.00000
31 -0.3024 -0.00000
32 -0.1425 -0.00000
33 -0.0012 -0.00000
34 0.1018 0.00000
35 0.2188 0.00000
36 0.2473 0.00000
37 0.3007 0.00000
38 0.3759 0.00000
39 0.4438 0.00000
40 0.4548 0.00000
41 0.4593 0.00000
42 0.4843 0.00000
43 0.4978 0.00000
44 0.5084 0.00000
45 0.5446 0.00000
46 0.5599 0.00000
47 0.5828 0.00000
48 0.6268 0.00000
49 0.6627 0.00000
50 0.6795 0.00000
51 0.7027 0.00000
52 0.7219 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
19.693 27.483 0.001 0.027 0.003 0.001 0.051 0.005
27.483 38.360 0.001 0.038 0.003 0.001 0.070 0.006
0.001 0.001 4.351 0.002 0.000 8.118 0.004 0.001
0.027 0.038 0.002 4.358 0.001 0.004 8.131 0.001
0.003 0.003 0.000 0.001 4.350 0.001 0.001 8.117
0.001 0.001 8.118 0.004 0.001 15.157 0.008 0.001
0.051 0.070 0.004 8.131 0.001 0.008 15.181 0.002
0.005 0.006 0.001 0.001 8.117 0.001 0.002 15.155
pseudopotential strength for first ion, spin component: 2
19.693 27.483 0.001 0.027 0.003 0.001 0.051 0.005
27.483 38.360 0.001 0.038 0.003 0.001 0.070 0.006
0.001 0.001 4.351 0.002 0.000 8.118 0.004 0.001
0.027 0.038 0.002 4.358 0.001 0.004 8.131 0.001
0.003 0.003 0.000 0.001 4.350 0.001 0.001 8.117
0.001 0.001 8.118 0.004 0.001 15.157 0.008 0.001
0.051 0.070 0.004 8.131 0.001 0.008 15.181 0.002
0.005 0.006 0.001 0.001 8.117 0.001 0.002 15.155
total augmentation occupancy for first ion, spin component: 1
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-1.456 1.061 4.710 -0.588 0.071 -1.403 0.211 -0.010
-1.582 0.991 -0.588 2.154 -0.424 0.197 -0.545 0.150
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0.572 -0.368 -1.403 0.197 -0.012 0.450 -0.064 0.003
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total augmentation occupancy for first ion, spin component: 2
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------------------------ 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 1630.55209 2635.49072 568.27025 234.26817 -599.47343 -462.67288
Hartree 2113.93480 3115.13803 1525.83345 147.04627 -491.68182 -384.03882
E(xc) -214.53040 -214.59840 -215.94806 0.16356 -0.23478 -0.00847
Local -4305.25065 -6305.58029 -2676.16976 -366.78076 1092.41202 845.15710
n-local -90.30254 -87.78085 -94.78809 2.70207 -2.49969 -2.84331
augment 13.40282 13.31643 15.20717 -0.71556 0.06336 0.73997
Kinetic 855.24080 851.40951 868.52672 -17.50928 0.52568 1.89292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9910625 8.3393013 -8.1241682 -0.8255217 -0.8886636 -1.7734983
in kB 0.5328658 1.1134200 -1.0846965 -0.1102193 -0.1186497 -0.2367882
external PRESSURE = 0.1871964 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
-----------------------------------------------------------------------------------------------
-.510E+02 -.304E+02 -.135E+03 0.504E+02 0.306E+02 0.127E+03 -.128E-01 -.178E+01 0.265E+01 -.530E-05 -.164E-04 -.299E-04
0.263E+02 -.418E+02 0.105E+03 -.280E+02 0.373E+02 -.105E+03 -.900E+00 0.404E+00 -.508E+00 -.733E-04 -.112E-03 0.225E-05
-.775E+02 -.241E+03 0.776E+01 0.803E+02 0.246E+03 -.722E+01 -.444E+00 0.174E+01 0.903E+00 0.214E-04 0.417E-04 0.199E-04
0.155E+03 0.149E+03 -.117E+03 -.161E+03 -.150E+03 0.119E+03 0.592E+01 0.116E+01 -.200E+01 0.394E-04 0.181E-04 -.121E-04
-.233E+03 -.573E+02 0.335E+02 0.237E+03 0.625E+02 -.350E+02 -.389E+01 -.505E+01 0.164E+01 -.264E-04 -.456E-04 0.211E-05
0.182E+03 -.176E+03 -.264E+02 -.184E+03 0.182E+03 0.265E+02 0.213E+01 -.536E+01 0.249E+00 -.129E-04 -.337E-06 -.116E-04
0.232E+02 -.229E+01 0.866E+02 -.251E+02 0.142E+01 -.898E+02 0.218E+01 0.123E+01 0.440E+01 -.119E-04 -.103E-04 0.101E-04
-.186E+01 -.768E+02 0.376E+02 0.156E+01 0.806E+02 -.405E+02 0.732E+00 -.433E+01 0.285E+01 -.152E-05 0.218E-04 -.200E-05
-.446E+02 -.490E+02 -.503E+02 0.466E+02 0.502E+02 0.536E+02 -.322E+01 -.584E+00 -.397E+01 0.835E-05 0.719E-05 0.988E-05
0.185E+02 0.731E+02 -.465E+02 -.182E+02 -.781E+02 0.493E+02 0.155E+00 0.484E+01 -.293E+01 -.291E-05 -.217E-04 0.292E-04
0.348E+02 -.181E+02 -.742E+02 -.360E+02 0.217E+02 0.776E+02 0.884E+00 -.408E+01 -.348E+01 -.107E-04 0.325E-04 0.337E-04
0.766E+02 0.328E+02 0.267E+02 -.807E+02 -.327E+02 -.303E+02 0.434E+01 -.127E+00 0.356E+01 -.382E-04 0.782E-05 -.235E-04
-.917E+02 0.129E+02 0.403E+01 0.982E+02 -.153E+02 -.395E+01 -.581E+01 0.157E+01 0.377E-01 -.650E-05 -.419E-05 0.223E-05
-.346E+02 -.321E+02 0.713E+02 0.340E+02 0.343E+02 -.755E+02 0.116E+01 -.270E+01 0.463E+01 -.617E-06 -.119E-04 0.142E-04
-.425E+02 -.460E+02 -.540E+02 0.425E+02 0.491E+02 0.576E+02 0.748E+00 -.360E+01 -.400E+01 0.891E-06 -.896E-05 -.495E-05
0.895E+02 -.231E+02 0.227E+01 -.958E+02 0.231E+02 -.257E+01 0.578E+01 -.292E+00 0.345E+00 0.399E-04 -.149E-05 0.271E-05
0.129E+02 -.505E+02 -.699E+02 -.117E+02 0.527E+02 0.745E+02 -.156E+01 -.193E+01 -.481E+01 -.174E-04 -.149E-04 -.380E-04
0.201E+02 -.673E+02 0.447E+02 -.185E+02 0.707E+02 -.482E+02 -.215E+01 -.336E+01 0.378E+01 -.218E-04 -.281E-04 0.301E-04
-.926E+02 0.284E+03 -.900E+00 0.116E+03 -.307E+03 -.153E+02 -.236E+02 0.237E+02 0.176E+02 0.248E-03 -.966E-04 -.288E-03
-.182E+03 0.226E+03 0.424E+02 0.180E+03 -.260E+03 -.492E+02 0.192E+01 0.342E+02 0.779E+01 0.367E-04 -.359E-04 -.392E-04
0.220E+03 0.664E+02 0.717E+02 -.228E+03 -.983E+02 -.825E+02 0.767E+01 0.324E+02 0.117E+02 -.582E-04 0.247E-03 -.441E-04
-----------------------------------------------------------------------------------------------
0.801E+01 -.682E+02 -.405E+02 0.284E-13 0.142E-12 0.426E-13 -.801E+01 0.682E+02 0.405E+02 0.107E-03 -.317E-04 -.337E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43006 9.75773 10.61261 -0.643508 -1.632768 -4.706688
6.56681 11.30002 9.40650 -2.587066 -4.147579 -1.351902
7.15577 12.37375 9.64264 2.386197 6.505394 1.443239
4.70061 7.91249 11.35690 -0.160199 0.039108 0.382191
8.89041 10.41860 9.70666 -0.073367 0.174098 0.142346
4.21419 11.34771 10.30480 0.053285 0.534649 0.328058
6.05972 11.03807 8.42227 0.309459 0.358438 1.252145
7.01845 13.29004 9.02156 0.433450 -0.458119 -0.032513
7.84486 12.50085 10.52451 -1.175239 0.562367 -0.669016
4.69066 6.97061 11.91986 0.389936 -0.211418 -0.076685
4.53877 8.74407 12.07536 -0.306960 -0.512988 -0.106556
3.84860 7.91833 10.65404 0.289187 -0.042641 0.014302
9.92004 10.11218 9.70768 0.715584 -0.820854 0.119238
8.66841 10.95763 8.75696 0.577618 -0.500331 0.391354
8.73402 11.14966 10.52677 0.795536 -0.532791 -0.371035
3.13006 11.38474 10.24477 -0.517681 -0.290684 0.046996
4.53688 11.73875 11.29177 -0.320478 0.278957 -0.240589
4.63854 12.02021 9.53270 -0.559212 0.016066 0.198105
5.96908 8.11792 10.68627 0.235170 0.232740 1.419485
7.97087 9.32868 9.88500 -0.111724 -0.126945 0.910210
4.71500 10.03333 10.14137 0.270013 0.575299 0.907315
-----------------------------------------------------------------------------------
total drift: 0.007575 -0.001136 0.001960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5994728769 eV
energy without entropy= -110.6110686887 energy(sigma->0) = -110.60333815
d Force = 0.6414372E+01[ 0.177E+00, 0.127E+02] d Energy = 0.5412938E+01 0.100E+01
d Force = 0.8858039E+02[ 0.832E+02, 0.940E+02] d Ewald = 0.8784557E+02 0.735E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5387911E+00 (-0.1884789E+02)
number of electron 54.0000008 magnetization -0.0000086
augmentation part 2.5214833 magnetization -0.0000116
free energy = -0.111138254011E+03 energy without entropy= -0.111149849832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3920656E+00 (-0.5628796E+00)
number of electron 54.0000008 magnetization -0.0000086
augmentation part 2.5589471 magnetization -0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
0.9961
free energy = -0.111530319619E+03 energy without entropy= -0.111541915430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8791535E-01 (-0.3409997E-01)
number of electron 54.0000008 magnetization -0.0000084
augmentation part 2.5214923 magnetization -0.0000022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
1.0442 1.3677
free energy = -0.111442404273E+03 energy without entropy= -0.111454000083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2144456E-01 (-0.7121931E-02)
number of electron 54.0000008 magnetization -0.0000080
augmentation part 2.5219348 magnetization -0.0000045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
1.9906 0.9872 0.9872
free energy = -0.111420959716E+03 energy without entropy= -0.111432555527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4972748E-02 (-0.2241519E-02)
number of electron 54.0000008 magnetization -0.0000076
augmentation part 2.5234819 magnetization -0.0000046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3007 1.0621 1.0621 0.9058
free energy = -0.111415986969E+03 energy without entropy= -0.111427582780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5120367E-03 (-0.6400015E-03)
number of electron 54.0000008 magnetization -0.0000071
augmentation part 2.5230619 magnetization -0.0000052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.2730 0.9995 0.9995 1.2322 1.2322
free energy = -0.111415474932E+03 energy without entropy= -0.111427070743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1206393E-03 (-0.1134095E-03)
number of electron 54.0000009 magnetization -0.0000063
augmentation part 2.5228971 magnetization -0.0000046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.6523 2.0029 1.1624 0.8914 0.9455 0.9455
free energy = -0.111415595571E+03 energy without entropy= -0.111427191382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6914420E-03 (-0.6462284E-04)
number of electron 54.0000008 magnetization -0.0000058
augmentation part 2.5227281 magnetization -0.0000050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.7524 2.1268 0.9476 0.9669 0.9669 1.0085 1.0085
free energy = -0.111416287013E+03 energy without entropy= -0.111427882824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8685020E-03 (-0.4691910E-04)
number of electron 54.0000008 magnetization -0.0000049
augmentation part 2.5233078 magnetization -0.0000041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.9120 2.1331 1.0274 1.0274 1.1210 1.1210 0.8640 0.8640
free energy = -0.111417155515E+03 energy without entropy= -0.111428751326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1373290E-02 (-0.2323031E-04)
number of electron 54.0000009 magnetization -0.0000039
augmentation part 2.5235216 magnetization -0.0000037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
3.9036 2.5754 1.9132 1.0191 1.0191 1.1459 0.9030 0.9317 0.9317
free energy = -0.111418528805E+03 energy without entropy= -0.111430124617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------