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 2025.10.21 20:23:53
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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
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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.711 0.186 0.567- 39 1.87
2 0.431 0.687 0.903-
3 0.546 0.076 0.515- 14 1.58 39 1.91
4 0.700 0.355 0.986- 8 1.46 35 1.67
5 0.188 0.708 0.369- 6 1.53
6 0.125 0.650 0.371- 5 1.53
7 0.027 0.313 0.479- 26 0.99 43 1.19
8 0.683 0.446 0.011- 4 1.46
9 0.230 0.149 0.145-
10 0.295 0.920 0.103-
11 0.288 0.167 0.683- 27 1.00 40 1.29
12 0.299 0.847 0.409-
13 0.491 0.384 0.448- 41 1.06
14 0.571 0.976 0.508- 3 1.58
15 0.223 0.392 0.653-
16 0.309 0.781 0.146- 42 1.12
17 0.605 0.100 0.596- 39 1.18
18 0.789 0.699 0.900- 32 0.75
19 0.027 0.316 0.180- 31 0.74
20 0.894 0.459 0.725-
21 0.811 0.743 0.448-
22 0.216 0.261 0.761-
23 0.583 0.743 0.436- 25 0.74
24 0.748 0.280 0.453-
25 0.555 0.712 0.424- 23 0.74
26 0.022 0.289 0.541- 7 0.99
27 0.251 0.128 0.660- 11 1.00
28 0.890 0.742 0.123-
29 0.211 0.311 0.752-
30 0.677 0.077 0.513- 39 1.15
31 0.025 0.347 0.218- 19 0.74
32 0.817 0.667 0.893- 18 0.75
33 0.957 0.575 0.140-
34 0.975 0.993 0.070-
35 0.718 0.318 0.884- 4 1.67
36 0.254 0.350 0.131-
37 0.048 0.437 0.924-
38 0.413 0.474 0.377- 41 1.29
39 0.634 0.124 0.532- 30 1.15 17 1.18 1 1.87 3 1.91
40 0.348 0.134 0.676- 11 1.29
41 0.453 0.415 0.409- 13 1.06 38 1.29
42 0.286 0.745 0.204- 16 1.12
43 0.981 0.353 0.447- 7 1.19
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.711152620 0.185780860 0.566845690
0.431327670 0.687448710 0.903133360
0.546464640 0.075971960 0.514672780
0.700459610 0.354509870 0.985860960
0.188019390 0.707981900 0.369444900
0.124783090 0.650337960 0.370748980
0.026629160 0.313270680 0.479256520
0.682807190 0.445502720 0.011383300
0.230476440 0.148876720 0.144831720
0.294533340 0.920151150 0.103236310
0.288297050 0.166950130 0.682719570
0.299024030 0.846837960 0.408546390
0.490983980 0.383940210 0.447863480
0.570507930 0.975854690 0.508422500
0.222783100 0.391973620 0.653397680
0.309114930 0.780570340 0.145989750
0.605372890 0.100467490 0.596433860
0.788801890 0.698564600 0.899830340
0.026506010 0.316227720 0.179508300
0.893569770 0.458507500 0.725254130
0.811144330 0.742562570 0.447976500
0.216417190 0.260700710 0.760657400
0.582839540 0.742869320 0.436036330
0.747661900 0.279958080 0.453143810
0.555386280 0.711859010 0.423724660
0.021709720 0.289299920 0.540567140
0.251217900 0.128043040 0.660118790
0.889765050 0.741942190 0.123093820
0.211220630 0.310962450 0.752082250
0.677104660 0.077009130 0.513208770
0.025378140 0.347477860 0.217790550
0.817312170 0.666731090 0.893231770
0.957327890 0.575444100 0.139609190
0.975480310 0.993126120 0.070168360
0.718412560 0.317830680 0.883709680
0.254405270 0.349666230 0.131091140
0.048385800 0.437149790 0.924216960
0.412734210 0.474271100 0.377235910
0.633879620 0.124308880 0.531837070
0.347917930 0.134198760 0.676351520
0.452958960 0.414754630 0.409228100
0.286367650 0.745092640 0.203911640
0.981057670 0.352722860 0.447357810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
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)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
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= 80
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 5 7 25 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 104.65 706.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 24
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
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)
0.71115262 0.18578086 0.56684569
0.43132767 0.68744871 0.90313336
0.54646464 0.07597196 0.51467278
0.70045961 0.35450987 0.98586096
0.18801939 0.70798190 0.36944490
0.12478309 0.65033796 0.37074898
0.02662916 0.31327068 0.47925652
0.68280719 0.44550272 0.01138330
0.23047644 0.14887672 0.14483172
0.29453334 0.92015115 0.10323631
0.28829705 0.16695013 0.68271957
0.29902403 0.84683796 0.40854639
0.49098398 0.38394021 0.44786348
0.57050793 0.97585469 0.50842250
0.22278310 0.39197362 0.65339768
0.30911493 0.78057034 0.14598975
0.60537289 0.10046749 0.59643386
0.78880189 0.69856460 0.89983034
0.02650601 0.31622772 0.17950830
0.89356977 0.45850750 0.72525413
0.81114433 0.74256257 0.44797650
0.21641719 0.26070071 0.76065740
0.58283954 0.74286932 0.43603633
0.74766190 0.27995808 0.45314381
0.55538628 0.71185901 0.42372466
0.02170972 0.28929992 0.54056714
0.25121790 0.12804304 0.66011879
0.88976505 0.74194219 0.12309382
0.21122063 0.31096245 0.75208225
0.67710466 0.07700913 0.51320877
0.02537814 0.34747786 0.21779055
0.81731217 0.66673109 0.89323177
0.95732789 0.57544410 0.13960919
0.97548031 0.99312612 0.07016836
0.71841256 0.31783068 0.88370968
0.25440527 0.34966623 0.13109114
0.04838580 0.43714979 0.92421696
0.41273421 0.47427110 0.37723591
0.63387962 0.12430888 0.53183707
0.34791793 0.13419876 0.67635152
0.45295896 0.41475463 0.40922810
0.28636765 0.74509264 0.20391164
0.98105767 0.35272286 0.44735781
position of ions in cartesian coordinates (Angst):
14.22305240 2.78671290 8.50268535
8.62655340 10.31173065 13.54700040
10.92929280 1.13957940 7.72009170
14.00919220 5.31764805 14.78791440
3.76038780 10.61972850 5.54167350
2.49566180 9.75506940 5.56123470
0.53258320 4.69906020 7.18884780
13.65614380 6.68254080 0.17074950
4.60952880 2.23315080 2.17247580
5.89066680 13.80226725 1.54854465
5.76594100 2.50425195 10.24079355
5.98048060 12.70256940 6.12819585
9.81967960 5.75910315 6.71795220
11.41015860 14.63782035 7.62633750
4.45566200 5.87960430 9.80096520
6.18229860 11.70855510 2.18984625
12.10745780 1.50701235 8.94650790
15.77603780 10.47846900 13.49745510
0.53012020 4.74341580 2.69262450
17.87139540 6.87761250 10.87881195
16.22288660 11.13843855 6.71964750
4.32834380 3.91051065 11.40986100
11.65679080 11.14303980 6.54054495
14.95323800 4.19937120 6.79715715
11.10772560 10.67788515 6.35586990
0.43419440 4.33949880 8.10850710
5.02435800 1.92064560 9.90178185
17.79530100 11.12913285 1.84640730
4.22441260 4.66443675 11.28123375
13.54209320 1.15513695 7.69813155
0.50756280 5.21216790 3.26685825
16.34624340 10.00096635 13.39847655
19.14655780 8.63166150 2.09413785
19.50960620 14.89689180 1.05252540
14.36825120 4.76746020 13.25564520
5.08810540 5.24499345 1.96636710
0.96771600 6.55724685 13.86325440
8.25468420 7.11406650 5.65853865
12.67759240 1.86463320 7.97755605
6.95835860 2.01298140 10.14527280
9.05917920 6.22131945 6.13842150
5.72735300 11.17638960 3.05867460
19.62115340 5.29084290 6.71036715
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 222025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4021. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 132. kBytes
wavefun : 26298. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 111.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1497
Maximum index for augmentation-charges 1146 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.7265715E+03 (-0.2568899E+04)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4167.36941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.93141731
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.03140475
eigenvalues EBANDS = -578.63913134
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.57150274 eV
energy without entropy = 726.60290749 energy(sigma->0) = 726.58197099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6208885E+03 (-0.6004731E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4167.36941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.93141731
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.02675147
eigenvalues EBANDS = -1199.58578502
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.68300529 eV
energy without entropy = 105.65625382 energy(sigma->0) = 105.67408813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2496857E+03 (-0.2293041E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4167.36941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.93141731
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.12310781
eigenvalues EBANDS = -1449.12166078
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.00272976 eV
energy without entropy = -143.87962195 energy(sigma->0) = -143.96169382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2923250E+02 (-0.2809547E+02)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4167.36941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.93141731
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.16068152
eigenvalues EBANDS = -1478.31658731
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.23523000 eV
energy without entropy = -173.07454848 energy(sigma->0) = -173.18166949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7400182E+00 (-0.7235400E+00)
number of electron 110.9999985 magnetization
augmentation part 5.2447866 magnetization
Broyden mixing:
rms(total) = 0.33338E+01 rms(broyden)= 0.33321E+01
rms(prec ) = 0.38838E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4167.36941237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.93141731
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.15793200
eigenvalues EBANDS = -1479.05935498
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97524816 eV
energy without entropy = -173.81731615 energy(sigma->0) = -173.92260415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4436574E+02 (-0.2236829E+02)
number of electron 110.9999933 magnetization
augmentation part 1.3985697 magnetization
Broyden mixing:
rms(total) = 0.59461E+01 rms(broyden)= 0.59427E+01
rms(prec ) = 0.71034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3244
0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4423.68621996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.70677767
PAW double counting = 4931.09990097 -4862.07106481
entropy T*S EENTRO = -0.16248093
eigenvalues EBANDS = -1279.17060408
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.34099225 eV
energy without entropy = -218.17851132 energy(sigma->0) = -218.28683194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7373420E+02 (-0.3608165E+01)
number of electron 110.9999996 magnetization
augmentation part 4.2607161 magnetization
Broyden mixing:
rms(total) = 0.23188E+01 rms(broyden)= 0.23134E+01
rms(prec ) = 0.29212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
0.7662 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4333.43153736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.15949077
PAW double counting = 5058.26696860 -4988.20702265
entropy T*S EENTRO = -0.11384033
eigenvalues EBANDS = -1293.22354707
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.60678915 eV
energy without entropy = -144.49294882 energy(sigma->0) = -144.56884237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1108487E+01 (-0.2539803E+01)
number of electron 110.9999992 magnetization
augmentation part 2.4470125 magnetization
Broyden mixing:
rms(total) = 0.34571E+01 rms(broyden)= 0.34546E+01
rms(prec ) = 0.43363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4245
0.8266 0.3074 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4366.60926894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.93621376
PAW double counting = 5537.29483034 -5467.37103421
entropy T*S EENTRO = -0.17492638
eigenvalues EBANDS = -1262.73378984
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.71527639 eV
energy without entropy = -145.54035000 energy(sigma->0) = -145.65696759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4285830E+01 (-0.5379842E+01)
number of electron 110.9999919 magnetization
augmentation part 2.5957994 magnetization
Broyden mixing:
rms(total) = 0.42482E+01 rms(broyden)= 0.42451E+01
rms(prec ) = 0.51230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4457
1.0444 0.4661 0.1500 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4355.33286471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.74520890
PAW double counting = 5653.81394644 -5583.78042598
entropy T*S EENTRO = 0.10699361
eigenvalues EBANDS = -1278.49666363
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.00110648 eV
energy without entropy = -150.10810009 energy(sigma->0) = -150.03677102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9688658E+01 (-0.5085620E+00)
number of electron 110.9999990 magnetization
augmentation part 4.1387678 magnetization
Broyden mixing:
rms(total) = 0.17225E+01 rms(broyden)= 0.17167E+01
rms(prec ) = 0.22224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4631
1.2592 0.3970 0.3970 0.1312 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4349.51853444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.94340735
PAW double counting = 5880.22010275 -5809.99369773
entropy T*S EENTRO = 0.00522685
eigenvalues EBANDS = -1274.91165204
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.31244837 eV
energy without entropy = -140.31767522 energy(sigma->0) = -140.31419066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3191990E+01 (-0.3835878E+00)
number of electron 110.9999980 magnetization
augmentation part 3.2937777 magnetization
Broyden mixing:
rms(total) = 0.13759E+01 rms(broyden)= 0.13741E+01
rms(prec ) = 0.17588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
1.4181 0.4616 0.4616 0.1866 0.1192 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4362.52318269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.63294653
PAW double counting = 6100.05259716 -6029.82586389
entropy T*S EENTRO = -0.34499991
eigenvalues EBANDS = -1259.05465450
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.12045840 eV
energy without entropy = -136.77545850 energy(sigma->0) = -137.00545843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3343234E+01 (-0.1553559E+01)
number of electron 110.9999965 magnetization
augmentation part 3.1020962 magnetization
Broyden mixing:
rms(total) = 0.33376E+01 rms(broyden)= 0.33349E+01
rms(prec ) = 0.42420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
1.7278 0.5827 0.5827 0.1945 0.1134 0.1134 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4368.51567773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93836199
PAW double counting = 6249.82470607 -6179.58616827
entropy T*S EENTRO = 0.00979589
eigenvalues EBANDS = -1257.07740878
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.46369196 eV
energy without entropy = -140.47348785 energy(sigma->0) = -140.46695725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3805924E+00 (-0.9682087E+00)
number of electron 110.9999966 magnetization
augmentation part 2.0531347 magnetization
Broyden mixing:
rms(total) = 0.36927E+01 rms(broyden)= 0.36887E+01
rms(prec ) = 0.45800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
1.7756 0.7333 0.4315 0.2391 0.1271 0.1271 0.1031 0.0564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.20567074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.74938967
PAW double counting = 6474.50824464 -6404.25218502
entropy T*S EENTRO = -0.19409435
eigenvalues EBANDS = -1248.63148265
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.08309956 eV
energy without entropy = -139.88900521 energy(sigma->0) = -140.01840144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3169415E+01 (-0.8110665E+00)
number of electron 110.9999980 magnetization
augmentation part 3.1757707 magnetization
Broyden mixing:
rms(total) = 0.25528E+01 rms(broyden)= 0.25499E+01
rms(prec ) = 0.30788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4402
1.9261 0.7721 0.3547 0.3547 0.1515 0.1515 0.0978 0.0978 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4371.62969129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.55801331
PAW double counting = 6498.51899503 -6428.19213917
entropy T*S EENTRO = -0.21155514
eigenvalues EBANDS = -1250.90000601
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.91368439 eV
energy without entropy = -136.70212924 energy(sigma->0) = -136.84316600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9863853E+00 (-0.4338439E+00)
number of electron 110.9999988 magnetization
augmentation part 4.0832484 magnetization
Broyden mixing:
rms(total) = 0.19227E+01 rms(broyden)= 0.19177E+01
rms(prec ) = 0.24764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4218
1.9513 0.7961 0.3877 0.3877 0.1857 0.1297 0.1297 0.0982 0.0982 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4369.11079282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.51532556
PAW double counting = 6564.86107498 -6494.42650462
entropy T*S EENTRO = -0.17915525
eigenvalues EBANDS = -1254.50271644
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.90006971 eV
energy without entropy = -137.72091446 energy(sigma->0) = -137.84035130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7815142E+00 (-0.5063216E+00)
number of electron 110.9999991 magnetization
augmentation part 4.1666275 magnetization
Broyden mixing:
rms(total) = 0.16946E+01 rms(broyden)= 0.16938E+01
rms(prec ) = 0.21470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
2.0180 0.7728 0.4247 0.4247 0.2077 0.1280 0.1280 0.1179 0.0980 0.0980
0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4371.92264840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.47749983
PAW double counting = 6602.06633489 -6531.66640505
entropy T*S EENTRO = 0.05920119
eigenvalues EBANDS = -1251.07523681
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.11855546 eV
energy without entropy = -137.17775665 energy(sigma->0) = -137.13828919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.8618262E+00 (-0.1478009E+00)
number of electron 110.9999990 magnetization
augmentation part 3.9677049 magnetization
Broyden mixing:
rms(total) = 0.14699E+01 rms(broyden)= 0.14691E+01
rms(prec ) = 0.18575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4085
2.1044 0.8367 0.6358 0.2822 0.2822 0.1574 0.1574 0.1211 0.0990 0.0990
0.0734 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4375.23828596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.65755982
PAW double counting = 6650.18150169 -6579.78169869
entropy T*S EENTRO = -0.09841415
eigenvalues EBANDS = -1246.92009089
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.25672929 eV
energy without entropy = -136.15831514 energy(sigma->0) = -136.22392457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.6570269E+00 (-0.1674188E+00)
number of electron 110.9999977 magnetization
augmentation part 3.2905853 magnetization
Broyden mixing:
rms(total) = 0.13735E+01 rms(broyden)= 0.13706E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
2.1427 0.9062 0.4806 0.4806 0.1921 0.1921 0.1503 0.1503 0.1077 0.1077
0.0532 0.0666 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.23717868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.81331496
PAW double counting = 6698.88544244 -6628.47837772
entropy T*S EENTRO = -0.53021157
eigenvalues EBANDS = -1243.99539072
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.59970241 eV
energy without entropy = -135.06949084 energy(sigma->0) = -135.42296522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6837810E-01 (-0.3283180E+00)
number of electron 110.9999992 magnetization
augmentation part 3.9707482 magnetization
Broyden mixing:
rms(total) = 0.13902E+01 rms(broyden)= 0.13882E+01
rms(prec ) = 0.17849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
2.1522 0.9634 0.5603 0.4208 0.1914 0.1914 0.1651 0.1651 0.1090 0.1090
0.0690 0.0690 0.0548 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4375.22909452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.77283931
PAW double counting = 6711.49394850 -6641.04878174
entropy T*S EENTRO = -0.46246126
eigenvalues EBANDS = -1246.13722968
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.66808051 eV
energy without entropy = -135.20561925 energy(sigma->0) = -135.51392675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1886178E+00 (-0.2816638E+00)
number of electron 110.9999974 magnetization
augmentation part 3.4468610 magnetization
Broyden mixing:
rms(total) = 0.13408E+01 rms(broyden)= 0.13393E+01
rms(prec ) = 0.16241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
2.1556 0.9381 0.5110 0.5110 0.2046 0.2046 0.2107 0.1533 0.1043 0.1043
0.0948 0.0948 0.0667 0.0539 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4376.09223421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.76774199
PAW double counting = 6721.80551449 -6651.36176236
entropy T*S EENTRO = -0.53795937
eigenvalues EBANDS = -1245.00346218
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.47946274 eV
energy without entropy = -134.94150337 energy(sigma->0) = -135.30014295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5690312E-01 (-0.5922500E-01)
number of electron 110.9999982 magnetization
augmentation part 3.6666890 magnetization
Broyden mixing:
rms(total) = 0.86948E+00 rms(broyden)= 0.86865E+00
rms(prec ) = 0.10709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
2.1515 0.9254 0.5118 0.5118 0.3331 0.3331 0.2141 0.1395 0.1395 0.1028
0.1028 0.1040 0.0699 0.0699 0.0541 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4376.66296153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.77110872
PAW double counting = 6727.53326413 -6657.07826478
entropy T*S EENTRO = -0.54488024
eigenvalues EBANDS = -1244.38352480
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.42255962 eV
energy without entropy = -134.87767937 energy(sigma->0) = -135.24093287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6119071E-01 (-0.9461845E-01)
number of electron 110.9999989 magnetization
augmentation part 3.7787099 magnetization
Broyden mixing:
rms(total) = 0.86764E+00 rms(broyden)= 0.86691E+00
rms(prec ) = 0.10968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.1512 1.0307 0.4874 0.4874 0.4797 0.4797 0.1919 0.1647 0.1647 0.1117
0.1036 0.1036 0.0731 0.0731 0.0542 0.0611 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4375.85812228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.71978706
PAW double counting = 6731.14388363 -6660.67193941
entropy T*S EENTRO = -0.47714890
eigenvalues EBANDS = -1245.28290932
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.48375033 eV
energy without entropy = -135.00660143 energy(sigma->0) = -135.32470069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8787900E-01 (-0.6652234E-01)
number of electron 110.9999980 magnetization
augmentation part 3.4969334 magnetization
Broyden mixing:
rms(total) = 0.47389E+00 rms(broyden)= 0.47261E+00
rms(prec ) = 0.62754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
2.1969 1.1155 0.7272 0.5479 0.5479 0.3690 0.1809 0.1809 0.1645 0.1445
0.1071 0.1071 0.0809 0.0809 0.0724 0.0541 0.0606 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.01516217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.72806948
PAW double counting = 6742.21933244 -6671.73975755
entropy T*S EENTRO = -0.61761849
eigenvalues EBANDS = -1243.91343392
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39587132 eV
energy without entropy = -134.77825283 energy(sigma->0) = -135.18999849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7378938E-01 (-0.5021669E-01)
number of electron 110.9999980 magnetization
augmentation part 3.2630618 magnetization
Broyden mixing:
rms(total) = 0.97063E+00 rms(broyden)= 0.96976E+00
rms(prec ) = 0.12029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3845
2.2590 0.9751 0.9751 0.6319 0.6319 0.3264 0.3264 0.1744 0.1590 0.1590
0.1065 0.1065 0.0940 0.0940 0.0695 0.0695 0.0549 0.0549 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.31792894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73827539
PAW double counting = 6757.58687205 -6687.09961251
entropy T*S EENTRO = -0.70261974
eigenvalues EBANDS = -1242.61734584
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.46966070 eV
energy without entropy = -134.76704096 energy(sigma->0) = -135.23545412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3272290E-01 (-0.5983152E-01)
number of electron 110.9999969 magnetization
augmentation part 3.0075117 magnetization
Broyden mixing:
rms(total) = 0.10774E+01 rms(broyden)= 0.10764E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3730
2.2486 1.0213 1.0213 0.6235 0.6235 0.3366 0.3366 0.1757 0.1606 0.1606
0.1063 0.1063 0.0994 0.0994 0.0702 0.0702 0.0543 0.0542 0.0542 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.95497252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.75936711
PAW double counting = 6765.54917005 -6695.05130641
entropy T*S EENTRO = -0.81455132
eigenvalues EBANDS = -1242.86734359
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.43693780 eV
energy without entropy = -134.62238648 energy(sigma->0) = -135.16542069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1370511E+00 (-0.2980621E-01)
number of electron 110.9999975 magnetization
augmentation part 3.2848101 magnetization
Broyden mixing:
rms(total) = 0.40673E+00 rms(broyden)= 0.40567E+00
rms(prec ) = 0.49588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3817
2.2756 1.1561 0.9048 0.6929 0.6929 0.3785 0.3785 0.2265 0.1726 0.1726
0.1803 0.1135 0.1065 0.1065 0.0857 0.0857 0.0694 0.0694 0.0547 0.0555
0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.45778469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.73865088
PAW double counting = 6760.41947963 -6689.90622619
entropy T*S EENTRO = -0.76270821
eigenvalues EBANDS = -1243.27399703
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.29988672 eV
energy without entropy = -134.53717852 energy(sigma->0) = -135.04565066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1182764E+00 (-0.2408413E-01)
number of electron 110.9999976 magnetization
augmentation part 3.2215528 magnetization
Broyden mixing:
rms(total) = 0.72153E+00 rms(broyden)= 0.72116E+00
rms(prec ) = 0.88617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
2.2933 1.3600 0.9470 0.7410 0.7410 0.4255 0.4255 0.2355 0.2076 0.1715
0.1715 0.1227 0.1067 0.1067 0.0914 0.0914 0.0712 0.0712 0.0694 0.0549
0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.48169361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68903930
PAW double counting = 6763.61656671 -6693.09242973
entropy T*S EENTRO = -0.73935727
eigenvalues EBANDS = -1243.35298745
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.41816316 eV
energy without entropy = -134.67880589 energy(sigma->0) = -135.17171074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1014567E+00 (-0.2502539E-01)
number of electron 110.9999972 magnetization
augmentation part 2.8711487 magnetization
Broyden mixing:
rms(total) = 0.13507E+01 rms(broyden)= 0.13502E+01
rms(prec ) = 0.16558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4007
2.2401 1.2142 1.2142 0.8166 0.8166 0.4962 0.4962 0.2924 0.2924 0.1626
0.1626 0.1698 0.1063 0.1063 0.1058 0.0842 0.0842 0.0689 0.0689 0.0698
0.0548 0.0556 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.83858474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.72545959
PAW double counting = 6767.10835002 -6696.58008458
entropy T*S EENTRO = -0.73973660
eigenvalues EBANDS = -1242.13772245
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.51961987 eV
energy without entropy = -134.77988327 energy(sigma->0) = -135.27304100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1993087E+00 (-0.7633394E-01)
number of electron 110.9999976 magnetization
augmentation part 3.4494141 magnetization
Broyden mixing:
rms(total) = 0.38335E+00 rms(broyden)= 0.37615E+00
rms(prec ) = 0.46406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4134
2.0893 2.0893 0.8717 0.8717 0.6819 0.6819 0.4049 0.4049 0.2488 0.2488
0.1602 0.1602 0.1657 0.1064 0.1064 0.1099 0.0847 0.0847 0.0689 0.0689
0.0645 0.0548 0.0555 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.70469476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.70308010
PAW double counting = 6759.40747904 -6688.86510340
entropy T*S EENTRO = -0.66560906
eigenvalues EBANDS = -1243.13816201
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.32031120 eV
energy without entropy = -134.65470214 energy(sigma->0) = -135.09844151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3713331E+00 (-0.1145322E+00)
number of electron 110.9999987 magnetization
augmentation part 4.0485261 magnetization
Broyden mixing:
rms(total) = 0.13222E+01 rms(broyden)= 0.13212E+01
rms(prec ) = 0.16384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4181
2.2081 2.2081 0.8612 0.8612 0.6337 0.6337 0.4970 0.4970 0.2614 0.2230
0.2230 0.1812 0.1604 0.1604 0.1065 0.1065 0.1079 0.0851 0.0851 0.0690
0.0690 0.0656 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4375.73280468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.52867245
PAW double counting = 6745.78969823 -6675.20685393
entropy T*S EENTRO = -0.37321357
eigenvalues EBANDS = -1245.63984165
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.69164427 eV
energy without entropy = -135.31843070 energy(sigma->0) = -135.56723974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3144802E+00 (-0.4890146E-01)
number of electron 110.9999981 magnetization
augmentation part 3.6054958 magnetization
Broyden mixing:
rms(total) = 0.56958E+00 rms(broyden)= 0.56879E+00
rms(prec ) = 0.69866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
2.3187 2.3187 1.2079 0.7706 0.7023 0.7023 0.4712 0.4329 0.4329 0.2579
0.2579 0.2281 0.1778 0.1607 0.1607 0.1064 0.1064 0.1085 0.0850 0.0850
0.0690 0.0690 0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4377.85874674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.64312471
PAW double counting = 6754.82842454 -6684.26965161
entropy T*S EENTRO = -0.65143725
eigenvalues EBANDS = -1243.01157662
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.37716409 eV
energy without entropy = -134.72572684 energy(sigma->0) = -135.16001834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6181931E-02 (-0.2411771E-01)
number of electron 110.9999980 magnetization
augmentation part 3.4686369 magnetization
Broyden mixing:
rms(total) = 0.15912E+00 rms(broyden)= 0.15584E+00
rms(prec ) = 0.19094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.4698 2.4698 1.1980 0.7472 0.7472 0.6230 0.6230 0.4769 0.4769 0.2664
0.2521 0.2521 0.1969 0.1799 0.1605 0.1605 0.1064 0.1064 0.1084 0.0850
0.0850 0.0690 0.0690 0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.36668744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.64037448
PAW double counting = 6754.94998552 -6684.39076390
entropy T*S EENTRO = -0.69844383
eigenvalues EBANDS = -1242.46050974
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.38334602 eV
energy without entropy = -134.68490219 energy(sigma->0) = -135.15053141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3424584E-01 (-0.2912946E-02)
number of electron 110.9999979 magnetization
augmentation part 3.3961062 magnetization
Broyden mixing:
rms(total) = 0.22431E+00 rms(broyden)= 0.22385E+00
rms(prec ) = 0.27339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4673
2.8143 2.4379 1.0752 1.0752 0.7707 0.5831 0.5831 0.5419 0.4492 0.4492
0.2571 0.2571 0.2233 0.2233 0.1797 0.1604 0.1604 0.1064 0.1064 0.1084
0.0850 0.0850 0.0690 0.0690 0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.60179469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.62239322
PAW double counting = 6755.83845669 -6685.27834403
entropy T*S EENTRO = -0.70860086
eigenvalues EBANDS = -1242.23240107
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.41759187 eV
energy without entropy = -134.70899100 energy(sigma->0) = -135.18139158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2431634E-02 (-0.1787300E-02)
number of electron 110.9999981 magnetization
augmentation part 3.4740337 magnetization
Broyden mixing:
rms(total) = 0.13443E+00 rms(broyden)= 0.13418E+00
rms(prec ) = 0.16773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
3.1928 2.4672 1.2503 1.2503 0.6898 0.6898 0.6112 0.6112 0.4545 0.4545
0.3425 0.2466 0.2466 0.2490 0.1605 0.1605 0.1816 0.1816 0.1064 0.1064
0.1084 0.0850 0.0850 0.0690 0.0690 0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.53375938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.60234591
PAW double counting = 6753.63525147 -6683.07068322
entropy T*S EENTRO = -0.69245053
eigenvalues EBANDS = -1242.30342663
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.42002350 eV
energy without entropy = -134.72757297 energy(sigma->0) = -135.18920666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1201263E-01 (-0.2641527E-03)
number of electron 110.9999981 magnetization
augmentation part 3.4537432 magnetization
Broyden mixing:
rms(total) = 0.12894E+00 rms(broyden)= 0.12891E+00
rms(prec ) = 0.15782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
3.4302 2.3995 1.6427 0.8399 0.8399 0.7834 0.5639 0.5639 0.5627 0.4675
0.4675 0.2529 0.2529 0.2442 0.2186 0.1605 0.1605 0.1820 0.1820 0.1064
0.1064 0.1084 0.0850 0.0850 0.0690 0.0690 0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.77691601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.59930054
PAW double counting = 6752.54429785 -6681.98043609
entropy T*S EENTRO = -0.69785923
eigenvalues EBANDS = -1242.06312208
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.43203613 eV
energy without entropy = -134.73417691 energy(sigma->0) = -135.19941639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1075636E-01 (-0.1900203E-02)
number of electron 110.9999978 magnetization
augmentation part 3.3415985 magnetization
Broyden mixing:
rms(total) = 0.21613E+00 rms(broyden)= 0.21582E+00
rms(prec ) = 0.26730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
3.6307 2.3916 1.2633 1.0873 1.0873 0.6928 0.6013 0.6013 0.5806 0.4444
0.4444 0.3073 0.2519 0.2519 0.2448 0.2233 0.1605 0.1605 0.1792 0.1792
0.1064 0.1064 0.1084 0.0850 0.0850 0.0690 0.0690 0.0654 0.0548 0.0554
0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4379.20856535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.61169886
PAW double counting = 6754.03292825 -6683.47290951
entropy T*S EENTRO = -0.73505345
eigenvalues EBANDS = -1241.61359017
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.44279249 eV
energy without entropy = -134.70773904 energy(sigma->0) = -135.19777468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1876906E-02 (-0.1548904E-02)
number of electron 110.9999980 magnetization
augmentation part 3.4620652 magnetization
Broyden mixing:
rms(total) = 0.89378E-01 rms(broyden)= 0.88636E-01
rms(prec ) = 0.10958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
4.0165 2.4493 1.7883 0.9771 0.9771 0.8561 0.6052 0.6052 0.5742 0.5742
0.4618 0.4618 0.3494 0.2522 0.2522 0.2293 0.2152 0.1605 0.1605 0.1799
0.1799 0.1064 0.1064 0.1084 0.0850 0.0850 0.0690 0.0690 0.0654 0.0548
0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4378.96266587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.59103018
PAW double counting = 6751.97066954 -6681.40428466
entropy T*S EENTRO = -0.71313736
eigenvalues EBANDS = -1241.86522630
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.44091559 eV
energy without entropy = -134.72777823 energy(sigma->0) = -135.20320313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9999154E-02 (-0.4124481E-03)
number of electron 110.9999979 magnetization
augmentation part 3.4522914 magnetization
Broyden mixing:
rms(total) = 0.85628E-01 rms(broyden)= 0.85484E-01
rms(prec ) = 0.10402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
4.3007 2.5406 2.0149 1.2546 1.2546 0.7157 0.6419 0.6419 0.5102 0.5102
0.4579 0.4579 0.4873 0.2840 0.2512 0.2512 0.2160 0.2160 0.1605 0.1605
0.1800 0.1800 0.1064 0.1064 0.1084 0.0850 0.0850 0.0690 0.0690 0.0654
0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4379.13644239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.58585208
PAW double counting = 6751.43696133 -6680.87291881
entropy T*S EENTRO = -0.70615803
eigenvalues EBANDS = -1241.70090780
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.45091474 eV
energy without entropy = -134.74475671 energy(sigma->0) = -135.21552873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1944234E-02 (-0.6132862E-03)
number of electron 110.9999979 magnetization
augmentation part 3.4043260 magnetization
Broyden mixing:
rms(total) = 0.86935E-01 rms(broyden)= 0.86516E-01
rms(prec ) = 0.10588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
5.2364 2.6185 2.2173 1.1845 1.1845 0.7526 0.7526 0.6144 0.6144 0.5745
0.5745 0.4505 0.4505 0.3160 0.3160 0.2506 0.2506 0.2181 0.2181 0.1605
0.1605 0.1801 0.1801 0.1064 0.1064 0.1084 0.0850 0.0850 0.0690 0.0690
0.0654 0.0548 0.0554 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 395.46395687
-Hartree energ DENC = -4379.25677355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.58875416
PAW double counting = 6751.71649564 -6681.15386208
entropy T*S EENTRO = -0.72200853
eigenvalues EBANDS = -1241.56816351
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.45285898 eV
energy without entropy = -134.73085045 energy(sigma->0) = -135.21218947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------