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 2024.08.01 08:51:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 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 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 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.802 0.547- 3 0.99 4 1.03 2 1.04
2 0.484 0.736 0.538- 1 1.04
3 0.442 0.805 0.602- 1 0.99
4 0.441 0.820 0.493- 1 1.03
5 0.427 0.535 0.732- 26 1.10
6 0.418 0.627 0.657- 26 1.10
7 0.350 0.593 0.726- 26 1.10
8 0.557 0.488 0.468- 27 1.10
9 0.517 0.594 0.475- 27 1.10
10 0.531 0.528 0.574- 27 1.10
11 0.167 0.527 0.648- 28 1.10
12 0.175 0.411 0.620- 28 1.10
13 0.248 0.476 0.647- 28 1.10
14 0.122 0.262 0.405- 29 1.10
15 0.100 0.354 0.475- 29 1.10
16 0.118 0.372 0.359- 29 1.10
17 0.382 0.681 0.501- 30 1.10
18 0.359 0.636 0.397- 30 1.10
19 0.301 0.639 0.486- 30 1.10
20 0.199 0.565 0.349- 31 1.09
21 0.279 0.527 0.314- 31 1.10
22 0.207 0.465 0.287- 31 1.10
23 0.352 0.386 0.411- 25 1.10
24 0.330 0.363 0.522- 25 1.10
25 0.328 0.415 0.471- 23 1.10 24 1.10 32 1.86 33 1.87
26 0.392 0.569 0.687- 7 1.10 5 1.10 6 1.10 34 1.42
27 0.518 0.526 0.502- 8 1.10 9 1.10 10 1.10 35 1.41
28 0.198 0.478 0.614- 11 1.10 12 1.10 13 1.10 36 1.43
29 0.132 0.333 0.419- 14 1.10 15 1.10 16 1.10 37 1.42
30 0.354 0.627 0.469- 18 1.10 19 1.10 17 1.10 33 1.93
31 0.230 0.505 0.339- 20 1.09 22 1.10 21 1.10 32 1.87
32 0.239 0.440 0.445- 37 1.66 36 1.67 25 1.86 31 1.87
33 0.379 0.511 0.512- 35 1.65 34 1.66 25 1.87 30 1.93
34 0.368 0.508 0.622- 26 1.42 33 1.66
35 0.456 0.483 0.486- 27 1.41 33 1.65
36 0.204 0.504 0.523- 28 1.43 32 1.67
37 0.201 0.342 0.439- 29 1.42 32 1.66
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)
0.468951210 0.801787100 0.547027200
0.483651600 0.736151440 0.537561570
0.441939480 0.805328580 0.602126810
0.440542990 0.820439110 0.493200190
0.427368330 0.535079090 0.732154120
0.418325870 0.626559040 0.656643020
0.349763760 0.593335280 0.725876760
0.557048450 0.487627550 0.468423610
0.517494490 0.593956480 0.474733390
0.530780430 0.527938720 0.573707830
0.166811710 0.526905850 0.648226950
0.174773740 0.411427570 0.620427540
0.247726070 0.475628130 0.646995410
0.122012540 0.261926970 0.404773860
0.100357510 0.354023890 0.475107890
0.117818710 0.372029000 0.359496310
0.382176160 0.681342490 0.501372310
0.359366980 0.635922850 0.396758220
0.300700540 0.639313810 0.485542380
0.199427720 0.565127540 0.349246290
0.278869430 0.526820380 0.313744740
0.206627640 0.464995090 0.286614790
0.351861030 0.386386630 0.411301290
0.330440710 0.363132510 0.522436720
0.327661940 0.415294270 0.470692040
0.392384210 0.568898750 0.686550190
0.517722690 0.525860750 0.502228060
0.198407320 0.477594960 0.614015050
0.132017070 0.332636550 0.418780860
0.353758550 0.626950480 0.469258690
0.229943190 0.505414660 0.338910820
0.238906970 0.440219450 0.444540910
0.378767220 0.510679040 0.512144040
0.368098000 0.507918350 0.621949380
0.456250910 0.482511350 0.485912890
0.204347930 0.504076610 0.522785630
0.201244660 0.341788840 0.439194080
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
----------------------------------------------------------------------------------------
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= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 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 = 1 23 7 2 4
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 = 95; 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
ROPT = -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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 19
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)
0.46895121 0.80178710 0.54702720
0.48365160 0.73615144 0.53756157
0.44193948 0.80532858 0.60212681
0.44054299 0.82043911 0.49320019
0.42736833 0.53507909 0.73215412
0.41832587 0.62655904 0.65664302
0.34976376 0.59333528 0.72587676
0.55704845 0.48762755 0.46842361
0.51749449 0.59395648 0.47473339
0.53078043 0.52793872 0.57370783
0.16681171 0.52690585 0.64822695
0.17477374 0.41142757 0.62042754
0.24772607 0.47562813 0.64699541
0.12201254 0.26192697 0.40477386
0.10035751 0.35402389 0.47510789
0.11781871 0.37202900 0.35949631
0.38217616 0.68134249 0.50137231
0.35936698 0.63592285 0.39675822
0.30070054 0.63931381 0.48554238
0.19942772 0.56512754 0.34924629
0.27886943 0.52682038 0.31374474
0.20662764 0.46499509 0.28661479
0.35186103 0.38638663 0.41130129
0.33044071 0.36313251 0.52243672
0.32766194 0.41529427 0.47069204
0.39238421 0.56889875 0.68655019
0.51772269 0.52586075 0.50222806
0.19840732 0.47759496 0.61401505
0.13201707 0.33263655 0.41878086
0.35375855 0.62695048 0.46925869
0.22994319 0.50541466 0.33891082
0.23890697 0.44021945 0.44454091
0.37876722 0.51067904 0.51214404
0.36809800 0.50791835 0.62194938
0.45625091 0.48251135 0.48591289
0.20434793 0.50407661 0.52278563
0.20124466 0.34178884 0.43919408
position of ions in cartesian coordinates (Angst):
9.37902420 12.02680650 8.20540800
9.67303200 11.04227160 8.06342355
8.83878960 12.07992870 9.03190215
8.81085980 12.30658665 7.39800285
8.54736660 8.02618635 10.98231180
8.36651740 9.39838560 9.84964530
6.99527520 8.90002920 10.88815140
11.14096900 7.31441325 7.02635415
10.34988980 8.90934720 7.12100085
10.61560860 7.91908080 8.60561745
3.33623420 7.90358775 9.72340425
3.49547480 6.17141355 9.30641310
4.95452140 7.13442195 9.70493115
2.44025080 3.92890455 6.07160790
2.00715020 5.31035835 7.12661835
2.35637420 5.58043500 5.39244465
7.64352320 10.22013735 7.52058465
7.18733960 9.53884275 5.95137330
6.01401080 9.58970715 7.28313570
3.98855440 8.47691310 5.23869435
5.57738860 7.90230570 4.70617110
4.13255280 6.97492635 4.29922185
7.03722060 5.79579945 6.16951935
6.60881420 5.44698765 7.83655080
6.55323880 6.22941405 7.06038060
7.84768420 8.53348125 10.29825285
10.35445380 7.88791125 7.53342090
3.96814640 7.16392440 9.21022575
2.64034140 4.98954825 6.28171290
7.07517100 9.40425720 7.03888035
4.59886380 7.58121990 5.08366230
4.77813940 6.60329175 6.66811365
7.57534440 7.66018560 7.68216060
7.36196000 7.61877525 9.32924070
9.12501820 7.23767025 7.28869335
4.08695860 7.56114915 7.84178445
4.02489320 5.12683260 6.58791120
--------------------------------------------------------------------------------------------------------
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 283364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4162. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. 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 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2525
Maximum index for augmentation-charges 1514 (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 : 162
total energy-change (2. order) : 0.6629578E+03 (-0.2137654E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8781.48509659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73229894
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = -0.00925502
eigenvalues EBANDS = -582.38339168
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 662.95782172 eV
energy without entropy = 662.96707675 energy(sigma->0) = 662.96090673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.5807708E+03 (-0.5358285E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8781.48509659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73229894
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.02383939
eigenvalues EBANDS = -1163.18733068
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.18697713 eV
energy without entropy = 82.16313774 energy(sigma->0) = 82.17903067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2726577E+03 (-0.2708525E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8781.48509659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73229894
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1435.83281197
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.47074774 eV
energy without entropy = -190.48234355 energy(sigma->0) = -190.47461301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3043225E+02 (-0.3033319E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8781.48509659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73229894
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.03453543
eigenvalues EBANDS = -1466.28800377
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.90299992 eV
energy without entropy = -220.93753535 energy(sigma->0) = -220.91451173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7178507E+00 (-0.7185990E+00)
number of electron 88.0000033 magnetization
augmentation part 4.3721478 magnetization
Broyden mixing:
rms(total) = 0.27261E+01 rms(broyden)= 0.27233E+01
rms(prec ) = 0.29674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8781.48509659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.73229894
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04866450
eigenvalues EBANDS = -1467.01998358
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.62085066 eV
energy without entropy = -221.66951516 energy(sigma->0) = -221.63707216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2018782E+02 (-0.5516991E+01)
number of electron 88.0000030 magnetization
augmentation part 3.7241851 magnetization
Broyden mixing:
rms(total) = 0.13263E+01 rms(broyden)= 0.13259E+01
rms(prec ) = 0.14013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -8974.37883337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.81283222
PAW double counting = 4275.13388107 -4254.72707615
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1262.77782502
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.43302656 eV
energy without entropy = -201.44462237 energy(sigma->0) = -201.43689183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2508954E+01 (-0.7088270E+00)
number of electron 88.0000030 magnetization
augmentation part 3.6004665 magnetization
Broyden mixing:
rms(total) = 0.66024E+00 rms(broyden)= 0.66010E+00
rms(prec ) = 0.69744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
1.3122 1.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9064.05110087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.00930534
PAW double counting = 6109.14850371 -6089.13859271
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1175.39618318
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.92407304 eV
energy without entropy = -198.93566886 energy(sigma->0) = -198.92793831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.7854310E+00 (-0.1023657E+00)
number of electron 88.0000030 magnetization
augmentation part 3.6444286 magnetization
Broyden mixing:
rms(total) = 0.16447E+00 rms(broyden)= 0.16443E+00
rms(prec ) = 0.19543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3046 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9110.40792100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.67181245
PAW double counting = 7231.70726303 -7211.68706879
entropy T*S EENTRO = 0.01161845
eigenvalues EBANDS = -1130.92674509
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.13864207 eV
energy without entropy = -198.15026053 energy(sigma->0) = -198.14251489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1583342E+00 (-0.1900682E-01)
number of electron 88.0000030 magnetization
augmentation part 3.6174759 magnetization
Broyden mixing:
rms(total) = 0.58693E-01 rms(broyden)= 0.58654E-01
rms(prec ) = 0.87731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.2561 1.0782 1.0782 1.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9140.53446730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.10093015
PAW double counting = 7598.79892847 -7578.86123286
entropy T*S EENTRO = 0.01199523
eigenvalues EBANDS = -1101.98886046
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.98030790 eV
energy without entropy = -197.99230313 energy(sigma->0) = -197.98430631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3216929E-01 (-0.4377852E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6110926 magnetization
Broyden mixing:
rms(total) = 0.35786E-01 rms(broyden)= 0.35769E-01
rms(prec ) = 0.59912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.0386 2.0386 1.0828 1.2156 1.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9153.13207764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.35616344
PAW double counting = 7598.56826461 -7578.58950667
entropy T*S EENTRO = 0.01332229
eigenvalues EBANDS = -1089.65670351
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94813861 eV
energy without entropy = -197.96146089 energy(sigma->0) = -197.95257937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1394070E-01 (-0.1288872E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6169687 magnetization
Broyden mixing:
rms(total) = 0.22382E-01 rms(broyden)= 0.22356E-01
rms(prec ) = 0.43076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.4695 2.4695 1.1289 1.1289 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9163.49702819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.48381720
PAW double counting = 7566.11659727 -7546.11006509
entropy T*S EENTRO = 0.01800652
eigenvalues EBANDS = -1079.43792448
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93419790 eV
energy without entropy = -197.95220442 energy(sigma->0) = -197.94020008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1742196E-01 (-0.1538289E-02)
number of electron 88.0000031 magnetization
augmentation part 3.6179639 magnetization
Broyden mixing:
rms(total) = 0.40100E-01 rms(broyden)= 0.39997E-01
rms(prec ) = 0.56116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
2.5244 2.5244 1.1431 1.1431 1.0877 1.0877 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9174.93627341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68434889
PAW double counting = 7562.17970238 -7542.17238800
entropy T*S EENTRO = 0.03661115
eigenvalues EBANDS = -1068.20117582
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.91677594 eV
energy without entropy = -197.95338709 energy(sigma->0) = -197.92897966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4783378E-02 (-0.1038138E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6156178 magnetization
Broyden mixing:
rms(total) = 0.34321E-01 rms(broyden)= 0.34315E-01
rms(prec ) = 0.48475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.5307 2.5307 0.9639 1.0794 1.0794 1.1589 1.1589 0.5104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9174.35768310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68669523
PAW double counting = 7561.23395784 -7541.22281144
entropy T*S EENTRO = 0.02518629
eigenvalues EBANDS = -1068.77930302
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.92155932 eV
energy without entropy = -197.94674561 energy(sigma->0) = -197.92995475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4182882E-02 (-0.6187250E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6144991 magnetization
Broyden mixing:
rms(total) = 0.22304E-01 rms(broyden)= 0.22192E-01
rms(prec ) = 0.33765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
1.5273 2.6443 2.6443 1.2272 1.2272 1.1638 1.1638 0.8723 0.5882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9173.98700874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68217266
PAW double counting = 7563.43879468 -7543.42275931
entropy T*S EENTRO = 0.01425557
eigenvalues EBANDS = -1069.14359593
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.92574220 eV
energy without entropy = -197.93999777 energy(sigma->0) = -197.93049406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6391250E-02 (-0.7502438E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6124571 magnetization
Broyden mixing:
rms(total) = 0.28172E-01 rms(broyden)= 0.28165E-01
rms(prec ) = 0.37178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
1.8617 2.6425 2.6425 1.3263 1.3263 1.1403 1.1403 0.8533 0.8533 0.4842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9177.19014111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.72950436
PAW double counting = 7564.82731330 -7544.80809830
entropy T*S EENTRO = 0.01173403
eigenvalues EBANDS = -1065.99484460
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93213345 eV
energy without entropy = -197.94386749 energy(sigma->0) = -197.93604480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1116198E-01 (-0.7171347E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6130594 magnetization
Broyden mixing:
rms(total) = 0.42709E-01 rms(broyden)= 0.42707E-01
rms(prec ) = 0.52349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
1.6903 1.6903 3.1448 2.5102 1.2582 1.2582 1.2243 1.2243 0.9982 0.9982
0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9177.36073504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.72733352
PAW double counting = 7565.67790165 -7545.65478830
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1065.83700266
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94329543 eV
energy without entropy = -197.95489196 energy(sigma->0) = -197.94716094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1754802E-01 (-0.2304836E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6134182 magnetization
Broyden mixing:
rms(total) = 0.29829E-01 rms(broyden)= 0.29821E-01
rms(prec ) = 0.37608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.0269 2.0269 3.1741 2.4809 1.4095 1.4095 1.1265 1.1265 0.9153 0.9153
0.5664 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9181.06289607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.76891022
PAW double counting = 7559.50680048 -7539.48797928
entropy T*S EENTRO = 0.01723434
eigenvalues EBANDS = -1062.16021596
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.92574741 eV
energy without entropy = -197.94298174 energy(sigma->0) = -197.93149219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1037675E-01 (-0.1796909E-02)
number of electron 88.0000031 magnetization
augmentation part 3.6143051 magnetization
Broyden mixing:
rms(total) = 0.43591E-01 rms(broyden)= 0.43524E-01
rms(prec ) = 0.54515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.4197 2.4197 3.2832 2.4796 1.4954 1.4954 1.1008 1.1008 0.9516 0.9516
0.5247 0.5972 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9182.89822619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.78958948
PAW double counting = 7561.24831207 -7541.23410886
entropy T*S EENTRO = 0.03558442
eigenvalues EBANDS = -1060.34892045
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.91537066 eV
energy without entropy = -197.95095508 energy(sigma->0) = -197.92723214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2052736E-01 (-0.4274163E-01)
number of electron 88.0000030 magnetization
augmentation part 3.6104197 magnetization
Broyden mixing:
rms(total) = 0.38777E-01 rms(broyden)= 0.38555E-01
rms(prec ) = 0.47510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
3.4904 2.4713 2.4713 2.4550 1.5389 1.5389 1.1726 1.1726 1.0713 1.0713
0.8984 0.6326 0.6326 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9186.58543954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79776166
PAW double counting = 7556.70056041 -7536.68446335
entropy T*S EENTRO = 0.02441994
eigenvalues EBANDS = -1056.68113600
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93589802 eV
energy without entropy = -197.96031795 energy(sigma->0) = -197.94403800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8514918E-02 (-0.1046705E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6095042 magnetization
Broyden mixing:
rms(total) = 0.40627E-01 rms(broyden)= 0.40612E-01
rms(prec ) = 0.49743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
4.0473 2.4848 2.4848 2.4951 1.6341 1.6341 1.2471 1.2471 1.0778 1.0778
0.9731 0.7053 0.7053 0.6322 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9189.63336235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81456253
PAW double counting = 7555.52869774 -7535.51105864
entropy T*S EENTRO = 0.02624325
eigenvalues EBANDS = -1053.66189433
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94441294 eV
energy without entropy = -197.97065619 energy(sigma->0) = -197.95316069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4415070E-02 (-0.2502544E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6084239 magnetization
Broyden mixing:
rms(total) = 0.38882E-01 rms(broyden)= 0.38878E-01
rms(prec ) = 0.47241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
4.3585 2.4184 2.4184 2.4492 2.1365 1.2563 1.2563 1.1390 1.1390 1.3067
1.0112 1.0112 0.8704 0.6886 0.6886 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.84424341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.82301378
PAW double counting = 7551.89211614 -7531.87477475
entropy T*S EENTRO = 0.03005136
eigenvalues EBANDS = -1051.46738999
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94882801 eV
energy without entropy = -197.97887936 energy(sigma->0) = -197.95884512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8936131E-02 ( 0.1963375E-03)
number of electron 88.0000029 magnetization
augmentation part 3.6044345 magnetization
Broyden mixing:
rms(total) = 0.62621E-01 rms(broyden)= 0.62531E-01
rms(prec ) = 0.75735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
4.3658 2.4217 2.4217 2.4512 2.1370 1.1330 1.1330 1.2530 1.2530 1.3104
1.0108 1.0108 0.8674 0.6925 0.6925 0.4920 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.52935797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81516907
PAW double counting = 7554.51445714 -7534.49428085
entropy T*S EENTRO = 0.05153802
eigenvalues EBANDS = -1051.78981616
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93989187 eV
energy without entropy = -197.99142989 energy(sigma->0) = -197.95707121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3318176E-02 (-0.2787007E-03)
number of electron 88.0000029 magnetization
augmentation part 3.6044419 magnetization
Broyden mixing:
rms(total) = 0.61966E-01 rms(broyden)= 0.61959E-01
rms(prec ) = 0.75350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
4.3773 2.4246 2.4246 2.4741 2.0944 1.3061 1.3061 1.3189 1.0350 1.0350
1.0032 1.0032 0.8725 0.7119 0.7119 0.4910 0.1808 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.38946015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81415687
PAW double counting = 7554.60967836 -7534.58914444
entropy T*S EENTRO = 0.05302626
eigenvalues EBANDS = -1051.92722946
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93657370 eV
energy without entropy = -197.98959996 energy(sigma->0) = -197.95424912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2612534E-03 (-0.7134010E-05)
number of electron 88.0000029 magnetization
augmentation part 3.6045366 magnetization
Broyden mixing:
rms(total) = 0.61398E-01 rms(broyden)= 0.61398E-01
rms(prec ) = 0.74737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
4.4395 2.4324 2.4324 2.4883 2.1004 0.6597 1.2424 1.2424 1.2611 1.1075
1.1075 0.9891 0.9891 0.7520 0.7520 0.8253 0.4892 0.3854 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.42863802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81400959
PAW double counting = 7554.18003690 -7534.15943191
entropy T*S EENTRO = 0.05266499
eigenvalues EBANDS = -1051.88787538
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93683495 eV
energy without entropy = -197.98949995 energy(sigma->0) = -197.95438995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.4724151E-03 (-0.4720837E-06)
number of electron 88.0000029 magnetization
augmentation part 3.6044935 magnetization
Broyden mixing:
rms(total) = 0.61492E-01 rms(broyden)= 0.61492E-01
rms(prec ) = 0.74867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
4.7450 2.3781 2.3781 2.6523 2.0663 1.0829 1.0829 1.3051 1.3051 1.0957
1.0957 1.1538 1.1538 0.9679 0.7703 0.7703 0.7304 0.4872 0.5119 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.41180475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.81422690
PAW double counting = 7554.23253674 -7534.21190447
entropy T*S EENTRO = 0.05277230
eigenvalues EBANDS = -1051.90458812
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93636254 eV
energy without entropy = -197.98913484 energy(sigma->0) = -197.95395330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7860018E-02 (-0.1933798E-03)
number of electron 88.0000029 magnetization
augmentation part 3.6044354 magnetization
Broyden mixing:
rms(total) = 0.61787E-01 rms(broyden)= 0.61783E-01
rms(prec ) = 0.73541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
4.6940 2.3649 2.3649 2.6499 2.0696 1.2571 1.2571 1.2622 1.2622 1.1062
1.1062 1.1548 1.1548 0.9591 0.7716 0.7716 0.7393 0.4876 0.5112 0.5112
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.11773914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80823086
PAW double counting = 7548.83676461 -7528.81787139
entropy T*S EENTRO = 0.05158190
eigenvalues EBANDS = -1051.19758827
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94422255 eV
energy without entropy = -197.99580446 energy(sigma->0) = -197.96141652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2404765E-03 (-0.7846659E-04)
number of electron 88.0000029 magnetization
augmentation part 3.6032224 magnetization
Broyden mixing:
rms(total) = 0.69753E-01 rms(broyden)= 0.69752E-01
rms(prec ) = 0.82228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
5.0453 2.3424 2.3424 2.7274 2.0768 2.0768 1.9488 1.4099 1.2786 1.2786
1.1279 1.1279 1.0191 1.0191 0.5903 0.5903 0.6864 0.6864 0.6818 0.4869
0.5228 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.90238975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.80399659
PAW double counting = 7547.47905265 -7527.45943391
entropy T*S EENTRO = 0.05391694
eigenvalues EBANDS = -1051.41200442
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94446303 eV
energy without entropy = -197.99837997 energy(sigma->0) = -197.96243535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1087001E-02 (-0.3075486E-03)
number of electron 88.0000029 magnetization
augmentation part 3.6025220 magnetization
Broyden mixing:
rms(total) = 0.80300E-01 rms(broyden)= 0.80290E-01
rms(prec ) = 0.92239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
5.1953 2.3476 2.3476 2.7535 1.7259 1.7259 1.9861 1.4478 1.2995 1.2995
1.1269 1.1269 1.0163 1.0163 0.6020 0.6020 0.6916 0.6916 0.6760 0.4871
0.5013 0.5013 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.69502594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79039594
PAW double counting = 7542.37811363 -7522.35468211
entropy T*S EENTRO = 0.05700205
eigenvalues EBANDS = -1051.61375247
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94555003 eV
energy without entropy = -198.00255208 energy(sigma->0) = -197.96455071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5645817E-04 (-0.3190879E-04)
number of electron 88.0000029 magnetization
augmentation part 3.6025785 magnetization
Broyden mixing:
rms(total) = 0.80361E-01 rms(broyden)= 0.80361E-01
rms(prec ) = 0.92356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
5.2763 2.3419 2.3419 2.7299 2.1453 2.1453 1.8061 1.8061 1.2753 1.2753
1.1243 1.1243 0.9968 0.9968 0.6027 0.6027 0.6970 0.6809 0.6809 0.4873
0.5274 0.5274 0.0968 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.70675701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79059436
PAW double counting = 7542.39545509 -7522.37208220
entropy T*S EENTRO = 0.05699480
eigenvalues EBANDS = -1051.60209749
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94549357 eV
energy without entropy = -198.00248837 energy(sigma->0) = -197.96449184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2204636E-02 (-0.2799768E-03)
number of electron 88.0000029 magnetization
augmentation part 3.6048008 magnetization
Broyden mixing:
rms(total) = 0.66716E-01 rms(broyden)= 0.66694E-01
rms(prec ) = 0.73924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
5.6398 2.3413 2.3413 2.8060 1.9765 1.9765 2.1726 1.4920 1.3012 1.3012
0.8190 0.8190 1.1009 1.1009 0.9961 0.9961 0.7790 0.7790 0.6400 0.6400
0.5685 0.5685 0.4861 0.5626 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.30806983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.78433703
PAW double counting = 7540.97226121 -7520.94517120
entropy T*S EENTRO = 0.05447808
eigenvalues EBANDS = -1051.99352311
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94328894 eV
energy without entropy = -197.99776702 energy(sigma->0) = -197.96144830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1036746E-02 (-0.5903204E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6089233 magnetization
Broyden mixing:
rms(total) = 0.37890E-01 rms(broyden)= 0.37747E-01
rms(prec ) = 0.39798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
5.9430 2.3346 2.3346 2.8660 1.8952 1.8952 2.1992 1.5159 1.2676 1.2676
1.0789 1.0789 1.1057 1.1057 0.9922 0.9922 0.7668 0.7668 0.6449 0.6449
0.6638 0.5530 0.5530 0.4892 0.3901 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.42833468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79073693
PAW double counting = 7545.25397941 -7525.22681583
entropy T*S EENTRO = 0.05053188
eigenvalues EBANDS = -1051.87474878
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94225219 eV
energy without entropy = -197.99278407 energy(sigma->0) = -197.95909615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1812529E-02 (-0.5295813E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6046046 magnetization
Broyden mixing:
rms(total) = 0.52235E-01 rms(broyden)= 0.52193E-01
rms(prec ) = 0.58774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
6.1287 2.3448 2.3448 2.9004 2.1591 2.1591 2.0009 2.0009 1.2985 1.2985
1.2402 1.2402 1.1180 1.1180 0.9751 0.9751 0.7143 0.7143 0.6582 0.6582
0.6014 0.4859 0.5346 0.5346 0.4919 0.4919 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.01598050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79765060
PAW double counting = 7547.55839803 -7527.53337705
entropy T*S EENTRO = 0.05465388
eigenvalues EBANDS = -1051.29780856
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94406472 eV
energy without entropy = -197.99871860 energy(sigma->0) = -197.96228268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5471944E-03 (-0.2235426E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6115452 magnetization
Broyden mixing:
rms(total) = 0.30327E-01 rms(broyden)= 0.29999E-01
rms(prec ) = 0.34974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
6.2188 2.3591 2.3591 2.7858 1.9859 1.9859 2.3493 2.3493 1.8044 1.8044
1.2241 1.2241 1.1325 1.0793 1.0793 0.7151 0.7151 0.8632 0.8632 0.6739
0.6739 0.5745 0.5745 0.6294 0.4841 0.4732 0.4732 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.83855052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79718585
PAW double counting = 7551.42586440 -7531.39974888
entropy T*S EENTRO = 0.04867244
eigenvalues EBANDS = -1051.46933968
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94351753 eV
energy without entropy = -197.99218997 energy(sigma->0) = -197.95974167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9323532E-02 (-0.2954445E-02)
number of electron 88.0000031 magnetization
augmentation part 3.6169553 magnetization
Broyden mixing:
rms(total) = 0.69754E-01 rms(broyden)= 0.69597E-01
rms(prec ) = 0.83867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
6.1735 2.3590 2.3590 2.8214 1.9641 1.9641 2.2664 2.2664 1.8375 1.8375
1.2163 1.2163 1.1475 1.0707 1.0707 0.7160 0.7160 0.8385 0.8385 0.6760
0.6760 0.6613 0.5806 0.5806 0.4847 0.4534 0.4534 0.0305 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.54370084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79631839
PAW double counting = 7555.07360565 -7535.04622969
entropy T*S EENTRO = 0.04055934
eigenvalues EBANDS = -1051.76579278
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.95284106 eV
energy without entropy = -197.99340039 energy(sigma->0) = -197.96636084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1480846E-02 (-0.9026123E-04)
number of electron 88.0000031 magnetization
augmentation part 3.6167903 magnetization
Broyden mixing:
rms(total) = 0.68835E-01 rms(broyden)= 0.68827E-01
rms(prec ) = 0.82691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
6.1955 2.3590 2.3590 2.8334 1.9602 1.9602 2.2348 2.2348 1.8577 1.8577
1.2141 1.2141 1.0787 1.0787 1.0952 0.7157 0.7157 0.8558 0.8558 0.6736
0.6736 0.6375 0.5758 0.5758 0.4841 0.4689 0.4689 0.1750 0.1750 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.47459976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79690075
PAW double counting = 7554.83588439 -7534.80861676
entropy T*S EENTRO = 0.03897331
eigenvalues EBANDS = -1051.83230101
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.95136021 eV
energy without entropy = -197.99033353 energy(sigma->0) = -197.96435132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.7166902E-03 (-0.1252952E-05)
number of electron 88.0000031 magnetization
augmentation part 3.6167882 magnetization
Broyden mixing:
rms(total) = 0.68755E-01 rms(broyden)= 0.68754E-01
rms(prec ) = 0.82611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
6.1599 2.3590 2.3590 2.8360 1.9691 1.9691 2.2327 2.2327 1.8741 1.8741
1.1966 1.1966 1.1544 1.0558 1.0558 0.7165 0.7165 0.8802 0.8802 0.6642
0.6642 0.6210 0.5722 0.5722 0.4842 0.4794 0.4794 0.3258 0.3258 0.0305
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.47336515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79728247
PAW double counting = 7554.83918071 -7534.81193471
entropy T*S EENTRO = 0.03892673
eigenvalues EBANDS = -1051.83313244
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.95064352 eV
energy without entropy = -197.98957026 energy(sigma->0) = -197.96361910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1358187E-03 (-0.2214418E-06)
number of electron 88.0000031 magnetization
augmentation part 3.6167753 magnetization
Broyden mixing:
rms(total) = 0.68692E-01 rms(broyden)= 0.68692E-01
rms(prec ) = 0.82537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
6.1403 2.3591 2.3591 2.8178 1.9615 1.9615 2.2245 2.2245 1.8717 1.8717
1.1942 1.1942 1.1734 1.0528 1.0528 0.7177 0.7177 0.5179 0.5179 0.8749
0.8749 0.6646 0.6646 0.5806 0.5806 0.6251 0.4839 0.4735 0.4735 0.0305
0.3383 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.47389148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79744836
PAW double counting = 7554.84032824 -7534.81311772
entropy T*S EENTRO = 0.03888031
eigenvalues EBANDS = -1051.83255428
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.95050770 eV
energy without entropy = -197.98938802 energy(sigma->0) = -197.96346781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2160778E-03 (-0.4769312E-06)
number of electron 88.0000031 magnetization
augmentation part 3.6166662 magnetization
Broyden mixing:
rms(total) = 0.67986E-01 rms(broyden)= 0.67986E-01
rms(prec ) = 0.81685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
6.1643 2.3590 2.3590 2.8237 2.0067 2.0067 2.2482 2.2482 1.9183 1.9183
1.1770 1.1770 0.5654 1.1634 1.0550 1.0550 0.7192 0.7192 0.6682 0.6682
0.8615 0.8615 0.6583 0.6583 0.6343 0.6049 0.6049 0.4833 0.4594 0.4594
0.4473 0.4473 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.46250160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79765112
PAW double counting = 7554.83662772 -7534.80951724
entropy T*S EENTRO = 0.03840688
eigenvalues EBANDS = -1051.84378954
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.95072378 eV
energy without entropy = -197.98913066 energy(sigma->0) = -197.96352608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1500996E-02 (-0.2187238E-04)
number of electron 88.0000031 magnetization
augmentation part 3.6173365 magnetization
Broyden mixing:
rms(total) = 0.72746E-01 rms(broyden)= 0.72744E-01
rms(prec ) = 0.87279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
6.2178 2.3591 2.3591 2.7289 2.0332 2.0332 2.2249 2.2249 2.1306 2.1306
0.9738 0.9738 0.7117 1.1686 1.1686 1.1715 1.0697 1.0697 0.7215 0.7215
0.8266 0.8266 0.7298 0.7298 0.6370 0.6370 0.5099 0.5099 0.6074 0.5249
0.5249 0.4855 0.0305 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.65029890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79813432
PAW double counting = 7555.91560061 -7535.88804353
entropy T*S EENTRO = 0.04183460
eigenvalues EBANDS = -1051.65884875
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94922279 eV
energy without entropy = -197.99105738 energy(sigma->0) = -197.96316765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4837489E-03 (-0.3447543E-04)
number of electron 88.0000031 magnetization
augmentation part 3.6176573 magnetization
Broyden mixing:
rms(total) = 0.75511E-01 rms(broyden)= 0.75510E-01
rms(prec ) = 0.90519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
6.2245 2.3597 2.3597 2.7642 2.0248 2.0248 2.2136 2.2136 2.0628 2.0628
0.8872 0.8872 0.5914 0.5914 1.1696 1.1696 0.7225 0.7225 1.1662 1.0723
1.0723 0.7545 0.7545 0.8268 0.8268 0.6379 0.6379 0.5059 0.5059 0.6007
0.5366 0.5366 0.4860 0.0305 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.77783987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79863132
PAW double counting = 7556.15179631 -7536.12467961
entropy T*S EENTRO = 0.04409599
eigenvalues EBANDS = -1051.53314205
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94873904 eV
energy without entropy = -197.99283502 energy(sigma->0) = -197.96343770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1463525E-02 (-0.3286553E-04)
number of electron 88.0000031 magnetization
augmentation part 3.6174090 magnetization
Broyden mixing:
rms(total) = 0.73130E-01 rms(broyden)= 0.73129E-01
rms(prec ) = 0.87761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
6.2465 2.3586 2.3586 2.0364 2.0364 2.7178 2.1704 2.1704 2.1794 2.1794
0.7203 0.8950 0.8950 1.1757 1.1757 1.1633 1.0845 1.0845 0.7227 0.7227
0.4623 0.4623 0.7771 0.7771 0.8485 0.8060 0.6392 0.6392 0.5754 0.5467
0.5467 0.5038 0.5038 0.4862 0.4303 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.85850134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79891650
PAW double counting = 7555.92242733 -7535.89572729
entropy T*S EENTRO = 0.04578004
eigenvalues EBANDS = -1051.45256962
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94727551 eV
energy without entropy = -197.99305555 energy(sigma->0) = -197.96253552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1637518E-02 (-0.4197635E-04)
number of electron 88.0000031 magnetization
augmentation part 3.6165504 magnetization
Broyden mixing:
rms(total) = 0.65635E-01 rms(broyden)= 0.65631E-01
rms(prec ) = 0.78877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
6.4175 2.3555 2.3555 2.9079 2.5657 2.5657 2.2133 2.2133 2.1442 1.0479
1.0479 1.4177 1.4177 0.7547 1.1755 1.1755 1.0526 1.0526 0.7802 0.7802
0.7303 0.7303 0.8705 0.7932 0.7932 0.7943 0.6447 0.6447 0.0305 0.6635
0.5081 0.5081 0.5491 0.5491 0.4912 0.4912 0.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9191.96137917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79906149
PAW double counting = 7555.65503349 -7535.62867261
entropy T*S EENTRO = 0.04737952
eigenvalues EBANDS = -1051.34945958
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94563799 eV
energy without entropy = -197.99301751 energy(sigma->0) = -197.96143117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3526095E-02 (-0.2614927E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6104446 magnetization
Broyden mixing:
rms(total) = 0.16125E-01 rms(broyden)= 0.15449E-01
rms(prec ) = 0.17523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
6.6225 2.3558 2.3558 2.2853 2.2853 2.7497 2.7497 2.5330 2.5330 1.1010
1.1010 0.7561 1.3504 1.3504 1.1615 1.1615 1.0258 1.0258 0.8253 0.8253
0.7238 0.7238 0.9102 0.9102 0.7075 0.7075 0.6789 0.6789 0.6060 0.6060
0.5118 0.5118 0.5692 0.5692 0.5482 0.4851 0.0305 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.45121283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79987333
PAW double counting = 7555.64262218 -7535.61829609
entropy T*S EENTRO = 0.05176479
eigenvalues EBANDS = -1050.85926215
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94211190 eV
energy without entropy = -197.99387669 energy(sigma->0) = -197.95936683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2765311E-02 (-0.5543536E-04)
number of electron 88.0000030 magnetization
augmentation part 3.6098576 magnetization
Broyden mixing:
rms(total) = 0.13248E-01 rms(broyden)= 0.13174E-01
rms(prec ) = 0.14154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
6.6749 2.3563 2.3563 3.0362 3.0362 2.2734 2.2734 2.4172 2.4172 1.2290
1.2290 0.7559 1.3075 1.3075 1.1671 1.1671 0.8799 0.8799 0.7210 0.7210
1.0191 1.0191 0.9238 0.9238 0.7047 0.7047 0.7231 0.7231 0.6403 0.6403
0.5055 0.5055 0.5903 0.5620 0.5620 0.0305 0.4932 0.4999 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.52305749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79835645
PAW double counting = 7556.73661764 -7536.71237326
entropy T*S EENTRO = 0.05232387
eigenvalues EBANDS = -1050.78914329
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94487721 eV
energy without entropy = -197.99720108 energy(sigma->0) = -197.96231850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2021532E-02 (-0.1293513E-02)
number of electron 88.0000031 magnetization
augmentation part 3.6144048 magnetization
Broyden mixing:
rms(total) = 0.44083E-01 rms(broyden)= 0.44000E-01
rms(prec ) = 0.52249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
7.0419 3.6586 2.3542 2.3542 2.9486 2.3666 2.3666 2.2305 2.2305 1.4561
1.4561 0.7563 1.2694 1.2694 1.3135 1.3135 1.0329 1.0329 0.9702 0.9702
0.8697 0.8697 0.7196 0.7196 0.7516 0.7516 0.8026 0.8026 0.6575 0.6575
0.6680 0.6680 0.5864 0.5864 0.5080 0.5080 0.5431 0.4866 0.0305 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.28495292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79542310
PAW double counting = 7558.46384142 -7538.43807800
entropy T*S EENTRO = 0.04943459
eigenvalues EBANDS = -1051.02496579
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94689874 eV
energy without entropy = -197.99633333 energy(sigma->0) = -197.96337694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1769885E-02 (-0.1399965E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6133129 magnetization
Broyden mixing:
rms(total) = 0.32628E-01 rms(broyden)= 0.32626E-01
rms(prec ) = 0.38326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
7.4108 3.8004 2.3535 2.3535 2.4397 2.4397 2.5685 2.0738 2.0738 1.4179
1.4179 1.8236 0.7565 1.1021 1.1021 0.9838 0.9838 0.7203 0.7203 0.7577
0.7577 1.1464 0.9888 0.9888 1.0165 1.0165 0.8945 0.8945 0.0305 0.6578
0.6578 0.6745 0.6745 0.5070 0.5070 0.6196 0.5678 0.5678 0.5201 0.4870
0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.41716170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79585097
PAW double counting = 7559.66666696 -7539.64187650
entropy T*S EENTRO = 0.04988902
eigenvalues EBANDS = -1050.89089648
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94512886 eV
energy without entropy = -197.99501787 energy(sigma->0) = -197.96175853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2635040E-03 (-0.1040030E-02)
number of electron 88.0000030 magnetization
augmentation part 3.6091806 magnetization
Broyden mixing:
rms(total) = 0.11648E-01 rms(broyden)= 0.11279E-01
rms(prec ) = 0.12771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
7.4249 3.8451 2.3538 2.3538 2.3939 2.3939 2.6120 2.2600 2.2600 1.3842
1.3842 1.6033 0.7566 1.2069 1.2069 0.9262 0.9262 1.1169 1.1169 0.9835
0.9835 0.7216 0.7216 0.9704 0.7218 0.7218 0.7640 0.7640 0.7070 0.7070
0.6610 0.6610 0.6128 0.6128 0.0305 0.5794 0.5794 0.5078 0.5078 0.5360
0.4868 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.62875265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79563617
PAW double counting = 7558.71580036 -7538.69240854
entropy T*S EENTRO = 0.05261896
eigenvalues EBANDS = -1050.68015852
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94486535 eV
energy without entropy = -197.99748431 energy(sigma->0) = -197.96240501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8093314E-03 (-0.1538407E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6106935 magnetization
Broyden mixing:
rms(total) = 0.11594E-01 rms(broyden)= 0.11580E-01
rms(prec ) = 0.13024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
7.5908 4.1909 2.3542 2.3542 2.3728 2.3728 2.3882 2.3882 2.0264 1.2955
1.2955 1.6287 1.3557 1.3557 0.7567 0.9976 0.9976 1.1568 1.1133 1.0141
1.0141 0.7153 0.7153 0.7303 0.7303 0.9679 0.7691 0.7691 0.7923 0.7923
0.7339 0.7339 0.6445 0.6445 0.0305 0.5069 0.5069 0.5685 0.5685 0.5409
0.4868 0.5132 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.51358732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79519338
PAW double counting = 7558.63507911 -7538.61107927
entropy T*S EENTRO = 0.05129476
eigenvalues EBANDS = -1050.79497420
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94567468 eV
energy without entropy = -197.99696944 energy(sigma->0) = -197.96277294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2438287E-03 (-0.9971394E-04)
number of electron 88.0000030 magnetization
augmentation part 3.6119671 magnetization
Broyden mixing:
rms(total) = 0.20784E-01 rms(broyden)= 0.20761E-01
rms(prec ) = 0.24577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
7.6767 4.2846 2.3544 2.3544 2.3927 2.3927 2.5589 2.5062 1.2453 1.2453
1.7685 1.7685 1.4415 1.4415 1.0896 1.0896 0.7568 1.1797 0.7167 0.7167
0.7417 0.7417 0.9831 0.9831 0.9858 0.9858 0.7410 0.7410 0.8443 0.8443
0.7662 0.7662 0.0305 0.6252 0.6252 0.5066 0.5066 0.5930 0.5930 0.5723
0.5723 0.5353 0.4868 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.47606713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79464394
PAW double counting = 7558.51709538 -7538.49305596
entropy T*S EENTRO = 0.05062948
eigenvalues EBANDS = -1050.83156309
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94591851 eV
energy without entropy = -197.99654799 energy(sigma->0) = -197.96279501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.4142787E-03 (-0.3537861E-03)
number of electron 88.0000030 magnetization
augmentation part 3.6093849 magnetization
Broyden mixing:
rms(total) = 0.72082E-02 rms(broyden)= 0.70328E-02
rms(prec ) = 0.75239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
7.3231 4.2950 2.3240 2.3240 1.8707 2.4008 2.4008 2.6392 2.6392 1.2347
1.2347 1.7787 0.5329 0.5329 1.1135 1.1135 1.4064 1.4064 0.7014 0.7014
0.7597 0.7597 1.0607 1.0607 0.0310 0.9901 0.8184 0.8184 0.7529 0.7529
0.7542 0.7542 0.3061 0.6248 0.6248 0.6816 0.4297 0.4297 0.4789 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.63334086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79448338
PAW double counting = 7558.21105764 -7538.18813406
entropy T*S EENTRO = 0.05272931
eigenvalues EBANDS = -1050.67469851
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94550423 eV
energy without entropy = -197.99823354 energy(sigma->0) = -197.96308067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5780948E-03 (-0.7942838E-04)
number of electron 88.0000030 magnetization
augmentation part 3.6079760 magnetization
Broyden mixing:
rms(total) = 0.17515E-01 rms(broyden)= 0.17460E-01
rms(prec ) = 0.20675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
7.5296 5.7907 2.6927 2.8880 2.8880 2.1046 2.1046 2.3618 2.3618 0.6463
0.6463 1.6359 1.1630 1.1630 1.4255 1.4255 1.1243 1.1243 1.1475 1.1475
0.8323 0.8323 0.5976 0.5976 0.0307 1.0146 0.8285 0.8285 0.7110 0.7110
0.7658 0.7658 0.6736 0.6736 0.4224 0.4224 0.3531 0.4778 0.4778 0.6570
0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.72146199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79419624
PAW double counting = 7557.82037579 -7537.79767264
entropy T*S EENTRO = 0.05420467
eigenvalues EBANDS = -1050.58812328
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94608233 eV
energy without entropy = -198.00028700 energy(sigma->0) = -197.96415055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.2502185E-04 (-0.7130693E-05)
number of electron 88.0000030 magnetization
augmentation part 3.6080451 magnetization
Broyden mixing:
rms(total) = 0.15868E-01 rms(broyden)= 0.15866E-01
rms(prec ) = 0.18719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
8.7879 5.3935 2.9933 3.2051 2.0457 2.0457 2.3792 2.3792 2.2853 0.6551
0.6551 1.7616 1.1585 1.1585 1.2375 1.2375 1.5140 1.2180 1.2180 0.8192
0.8192 0.0308 0.5561 0.5561 0.8644 0.8644 1.0081 1.0081 0.7271 0.7271
0.9301 0.7417 0.7417 0.7226 0.7226 0.6815 0.6815 0.3513 0.4304 0.4304
0.4779 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.73457848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79406581
PAW double counting = 7557.92683176 -7537.90406995
entropy T*S EENTRO = 0.05425340
eigenvalues EBANDS = -1050.57495872
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94605731 eV
energy without entropy = -198.00031071 energy(sigma->0) = -197.96414177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2157936E-04 (-0.9256976E-05)
number of electron 88.0000030 magnetization
augmentation part 3.6083577 magnetization
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14709E-01
rms(prec ) = 0.17266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
9.0567 5.4030 3.5707 3.3435 2.2242 2.2242 2.3158 2.3158 2.2899 1.7741
1.1674 1.1674 1.2248 1.2248 0.4175 0.4175 1.2046 1.2046 1.3080 1.3080
0.8408 0.8408 0.6168 0.6168 0.8836 0.8836 0.0310 0.9477 0.9477 0.7339
0.7339 0.2509 0.7135 0.7135 0.7354 0.7354 0.7001 0.7001 0.3445 0.4771
0.4771 0.5559 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.72264771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79300412
PAW double counting = 7558.14353257 -7538.12045660
entropy T*S EENTRO = 0.05428793
eigenvalues EBANDS = -1050.58619808
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94607889 eV
energy without entropy = -198.00036682 energy(sigma->0) = -197.96417486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1014022E-04 (-0.2283307E-05)
number of electron 88.0000030 magnetization
augmentation part 3.6085392 magnetization
Broyden mixing:
rms(total) = 0.13784E-01 rms(broyden)= 0.13784E-01
rms(prec ) = 0.16061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
9.1956 5.4207 3.6814 3.3858 2.2252 2.2252 2.2688 2.2688 2.3449 1.2791
1.2791 1.1836 1.1836 1.7401 0.4236 0.4236 1.2398 1.2398 1.3211 1.3211
0.6555 0.6555 0.8513 0.8513 0.8892 0.8892 0.0309 0.8989 0.8989 0.7377
0.7377 0.3607 0.3607 0.7056 0.7056 0.7595 0.7595 0.6839 0.6839 0.3487
0.4752 0.4752 0.5527 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.71198742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79278149
PAW double counting = 7558.39119687 -7538.36784580
entropy T*S EENTRO = 0.05420792
eigenvalues EBANDS = -1050.59684097
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94608903 eV
energy without entropy = -198.00029695 energy(sigma->0) = -197.96415833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2773686E-04 (-0.4588108E-06)
number of electron 88.0000030 magnetization
augmentation part 3.6086208 magnetization
Broyden mixing:
rms(total) = 0.13413E-01 rms(broyden)= 0.13412E-01
rms(prec ) = 0.15545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
7.7013 5.7677 5.7677 4.4457 2.9626 2.3617 2.3617 1.2884 1.2884 2.1194
1.2535 1.2535 0.9961 0.9961 1.5003 1.3285 1.3285 0.2678 0.9951 0.9951
0.0308 0.1696 0.1696 0.6383 0.6383 1.0692 0.8497 0.8497 0.9770 0.9770
0.6829 0.6829 0.7273 0.7273 0.3234 0.4449 0.4449 0.5978 0.5978 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.70969966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79272956
PAW double counting = 7558.68949165 -7538.66594195
entropy T*S EENTRO = 0.05420181
eigenvalues EBANDS = -1050.59929706
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94611676 eV
energy without entropy = -198.00031857 energy(sigma->0) = -197.96418403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1339167E-04 (-0.1790714E-05)
number of electron 88.0000030 magnetization
augmentation part 3.6088535 magnetization
Broyden mixing:
rms(total) = 0.12410E-01 rms(broyden)= 0.12409E-01
rms(prec ) = 0.14129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
7.5467 5.6276 5.6276 4.8121 2.8861 2.2368 2.2368 2.1823 1.1498 1.1498
1.3732 1.3732 1.5694 1.5694 1.1400 1.1400 1.2410 1.2410 0.2452 0.2452
0.6251 0.6251 0.0284 0.9630 0.9630 0.8023 0.8023 0.9552 0.9552 0.6833
0.6833 0.2918 0.2918 0.7108 0.7108 0.6554 0.6554 0.4281 0.4281 0.6232
0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.70260838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79275232
PAW double counting = 7558.94779295 -7538.92383187
entropy T*S EENTRO = 0.05411556
eigenvalues EBANDS = -1050.60674960
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94613015 eV
energy without entropy = -198.00024572 energy(sigma->0) = -197.96416868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.6130210E-05 (-0.1016096E-05)
number of electron 88.0000030 magnetization
augmentation part 3.6088535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6223.46491279
-Hartree energ DENC = -9192.69158490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79255507
PAW double counting = 7558.77826854 -7538.75448068
entropy T*S EENTRO = 0.05399246
eigenvalues EBANDS = -1050.61727339
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.94612402 eV
energy without entropy = -198.00011648 energy(sigma->0) = -197.96412151
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.7847 2 -43.0266 3 -43.5457 4 -43.1059 5 -41.6605
6 -41.8446 7 -41.6945 8 -41.5760 9 -41.6610 10 -41.6112
11 -41.4420 12 -41.4411 13 -41.3224 14 -41.4716 15 -41.4376
16 -41.5093 17 -41.4416 18 -41.4371 19 -41.3157 20 -41.4105
21 -41.4907 22 -41.4908 23 -41.5007 24 -41.4524 25 -57.4117
26 -59.4526 27 -59.3348 28 -59.1022 29 -59.1764 30 -57.6617
31 -57.6061 32 -93.0680 33 -93.2308 34 -79.9928 35 -79.8356
36 -79.8648 37 -79.8137
E-fermi : -5.7672 XC(G=0): -0.9529 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9254 2.00000
2 -24.7928 2.00000
3 -24.4828 2.00000
4 -24.3254 2.00000
5 -21.0829 2.00000
6 -17.4011 2.00000
7 -16.9060 2.00000
8 -16.4747 2.00000
9 -16.3952 2.00000
10 -16.3468 2.00000
11 -16.1459 2.00000
12 -15.9646 2.00000
13 -12.6292 2.00000
14 -12.2393 2.00000
15 -11.5618 2.00000
16 -11.4428 2.00000
17 -11.3237 2.00000
18 -11.1927 2.00000
19 -10.7919 2.00000
20 -10.6933 2.00000
21 -10.5740 2.00000
22 -10.5100 2.00000
23 -10.4125 2.00000
24 -10.2605 2.00000
25 -10.1855 2.00000
26 -10.0167 2.00000
27 -9.8456 2.00000
28 -9.3194 2.00000
29 -9.2292 2.00000
30 -9.0401 2.00000
31 -8.9825 2.00000
32 -8.8633 2.00000
33 -8.4846 2.00000
34 -7.6400 2.00000
35 -7.3778 2.00000
36 -7.2345 2.00000
37 -7.0270 2.00000
38 -6.7065 2.00000
39 -6.3463 2.00033
40 -6.2211 2.00609
41 -6.0559 2.06014
42 -6.0187 2.07060
43 -5.9360 2.00100
44 -5.8922 1.86185
45 -0.7255 -0.00000
46 -0.2271 0.00000
47 0.0216 0.00000
48 0.1099 0.00000
49 0.1710 0.00000
50 0.3255 0.00000
51 0.4286 0.00000
52 0.5055 0.00000
53 0.6289 0.00000
54 0.7238 0.00000
55 0.7605 0.00000
56 0.8048 0.00000
57 0.8370 0.00000
58 0.9252 0.00000
59 0.9820 0.00000
60 1.0158 0.00000
61 1.0511 0.00000
62 1.0861 0.00000
63 1.1322 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
pseudopotential strength for first ion, spin component: 1
13.838 16.615 0.002 -0.001 0.005 0.010 -0.001 0.016
16.615 19.951 0.003 -0.001 0.006 0.012 -0.001 0.020
0.002 0.003 -7.171 0.003 0.033 -9.910 0.005 0.051
-0.001 -0.001 0.003 -7.201 0.007 0.005 -9.957 0.011
0.005 0.006 0.033 0.007 -7.152 0.051 0.011 -9.880
0.010 0.012 -9.910 0.005 0.051 -13.039 0.007 0.079
-0.001 -0.001 0.005 -9.957 0.011 0.007 -13.112 0.017
0.016 0.020 0.051 0.011 -9.880 0.079 0.017 -12.993
total augmentation occupancy for first ion, spin component: 1
8.015 -3.775 -0.603 -0.013 -0.879 0.168 0.010 0.236
-3.775 1.871 0.536 0.027 0.761 -0.104 -0.006 -0.144
-0.603 0.536 2.335 -0.012 -0.138 -0.401 0.012 0.124
-0.013 0.027 -0.012 2.494 -0.036 0.011 -0.502 0.017
-0.879 0.761 -0.138 -0.036 2.268 0.125 0.018 -0.322
0.168 -0.104 -0.401 0.011 0.125 0.075 -0.003 -0.033
0.010 -0.006 0.012 -0.502 0.018 -0.003 0.101 -0.004
0.236 -0.144 0.124 0.017 -0.322 -0.033 -0.004 0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1973.61308 2170.69959 2079.14938 1251.54167 560.48233 427.80386
Hartree 2856.43685 3299.43482 3035.58712 1090.49386 436.71022 402.91148
E(xc) -344.95582 -345.41670 -344.92839 0.28035 0.30395 0.01701
Local -5726.89471 -6387.94884 -5997.59793 -2337.73812 -981.49954 -835.20970
n-local -134.56424 -138.83170 -135.18150 2.27660 1.03686 2.08695
augment 17.21225 18.92161 17.31723 -0.84362 -0.77338 -0.39522
Kinetic 1349.60309 1370.04986 1335.32762 -4.63094 -15.25630 1.93034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0803973 -6.6222799 -3.8573787 1.3798054 1.0041326 -0.8552751
in kB -1.0967428 -2.3577926 -1.3733788 0.4912651 0.3575108 -0.3045116
external PRESSURE = -1.6093048 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.113E+03 -.150E+03 -.116E+02 0.135E+03 0.165E+03 0.122E+02 -.214E+02 -.161E+02 -.201E+01 -.149E+00 -.129E+00 -.338E-01
-.453E+02 0.317E+02 0.723E+01 0.472E+02 -.373E+02 -.806E+01 -.214E+01 0.637E+01 0.934E+00 0.126E-01 -.763E-01 -.129E-01
0.255E+02 -.316E+02 -.685E+02 -.305E+02 0.322E+02 0.763E+02 0.417E+01 -.585E+00 -.673E+01 -.460E-01 -.386E-02 0.573E-01
0.244E+02 -.463E+02 0.579E+02 -.281E+02 0.482E+02 -.631E+02 0.374E+01 -.208E+01 0.560E+01 -.446E-01 0.112E-01 -.565E-01
-.523E+02 0.204E+02 -.735E+02 0.558E+02 -.230E+02 0.770E+02 -.354E+01 0.258E+01 -.349E+01 0.283E-02 -.123E-01 0.342E-02
-.401E+02 -.634E+02 -.186E+02 0.427E+02 0.678E+02 0.165E+02 -.259E+01 -.435E+01 0.216E+01 -.254E-02 -.104E-01 -.243E-02
0.394E+02 -.362E+02 -.699E+02 -.438E+02 0.381E+02 0.730E+02 0.438E+01 -.185E+01 -.302E+01 -.127E-01 -.433E-02 0.362E-02
-.811E+02 0.321E+02 0.323E+02 0.853E+02 -.351E+02 -.350E+02 -.407E+01 0.299E+01 0.262E+01 -.112E-01 -.549E-02 -.515E-03
-.451E+02 -.593E+02 0.315E+02 0.453E+02 0.645E+02 -.336E+02 -.128E-01 -.509E+01 0.214E+01 -.681E-02 -.205E-01 -.534E-02
-.608E+02 -.959E+00 -.607E+02 0.621E+02 0.113E+01 0.661E+02 -.138E+01 -.116E+00 -.535E+01 -.758E-02 -.122E-01 -.498E-02
0.611E+02 -.443E+02 -.583E+02 -.643E+02 0.481E+02 0.610E+02 0.323E+01 -.378E+01 -.264E+01 -.527E-03 -.212E-02 -.731E-02
0.509E+02 0.595E+02 -.453E+02 -.533E+02 -.645E+02 0.458E+02 0.237E+01 0.499E+01 -.531E+00 -.103E-02 -.410E-03 -.928E-02
-.185E+02 0.873E+01 -.684E+02 0.236E+02 -.886E+01 0.709E+02 -.503E+01 0.138E+00 -.252E+01 0.158E-02 -.125E-02 -.637E-02
0.406E+02 0.768E+02 0.204E+02 -.416E+02 -.823E+02 -.215E+02 0.102E+01 0.545E+01 0.108E+01 0.524E-02 0.121E-01 0.305E-02
0.764E+02 0.281E+01 -.390E+02 -.797E+02 -.121E+01 0.433E+02 0.321E+01 -.160E+01 -.424E+01 0.112E-01 0.109E-02 -.537E-02
0.553E+02 -.137E+02 0.637E+02 -.568E+02 0.167E+02 -.682E+02 0.147E+01 -.291E+01 0.444E+01 0.749E-02 -.206E-02 0.999E-02
-.200E+02 -.665E+02 -.809E+01 0.227E+02 0.704E+02 0.104E+02 -.266E+01 -.396E+01 -.228E+01 -.164E-01 -.280E-01 -.786E-02
-.932E+01 -.357E+02 0.764E+02 0.990E+01 0.363E+02 -.816E+02 -.519E+00 -.709E+00 0.528E+01 -.480E-02 -.151E-01 -.103E-02
0.555E+02 -.512E+02 -.101E+01 -.605E+02 0.521E+02 0.217E+01 0.515E+01 -.929E+00 -.118E+01 -.798E-02 -.138E-01 -.165E-02
0.499E+02 -.644E+02 0.261E+02 -.531E+02 0.690E+02 -.253E+02 0.305E+01 -.449E+01 -.785E+00 0.404E-02 -.104E-01 0.412E-02
-.389E+02 -.258E+02 0.604E+02 0.438E+02 0.274E+02 -.623E+02 -.481E+01 -.161E+01 0.190E+01 -.625E-02 -.625E-02 0.738E-02
0.334E+02 0.203E+02 0.761E+02 -.358E+02 -.233E+02 -.802E+02 0.230E+01 0.298E+01 0.392E+01 0.274E-02 -.478E-03 0.108E-01
-.385E+02 0.517E+02 0.646E+02 0.409E+02 -.538E+02 -.689E+02 -.237E+01 0.215E+01 0.423E+01 -.458E-02 0.818E-02 0.952E-02
-.156E+02 0.786E+02 -.385E+02 0.159E+02 -.824E+02 0.423E+02 -.285E+00 0.380E+01 -.369E+01 -.146E-02 0.109E-01 -.785E-02
-.539E+02 0.127E+03 0.545E+02 0.525E+02 -.125E+03 -.542E+02 0.150E+01 -.270E+01 -.190E+00 0.710E-02 0.178E-01 -.266E-02
-.738E+02 -.101E+03 -.224E+03 0.758E+02 0.105E+03 0.228E+03 -.196E+01 -.373E+01 -.470E+01 -.226E-01 -.564E-01 -.309E-01
-.256E+03 -.354E+02 0.554E+01 0.261E+03 0.380E+02 -.461E+01 -.570E+01 -.252E+01 -.100E+01 -.787E-01 -.613E-01 -.260E-01
0.128E+03 0.168E+02 -.222E+03 -.128E+03 -.184E+02 0.229E+03 0.178E+00 0.154E+01 -.634E+01 -.185E-01 0.131E-02 -.591E-01
0.228E+03 0.104E+03 0.629E+02 -.234E+03 -.105E+03 -.641E+02 0.603E+01 0.992E+00 0.119E+01 0.146E-01 0.176E-01 0.126E-01
0.271E+01 -.141E+03 0.768E+02 -.186E+01 0.138E+03 -.757E+02 -.723E+00 0.271E+01 -.778E+00 -.144E-01 -.872E-01 -.119E-01
0.541E+02 -.596E+02 0.170E+03 -.539E+02 0.584E+02 -.168E+03 -.175E+00 0.120E+01 -.261E+01 0.655E-03 -.208E-01 0.280E-01
0.589E+01 0.163E+02 0.938E+02 -.417E+01 -.159E+02 -.950E+02 -.164E+01 -.433E+00 0.122E+01 -.870E-02 -.665E-03 0.750E-02
-.164E+02 -.113E+02 0.614E+02 0.153E+02 0.114E+02 -.624E+02 0.968E+00 0.404E+00 0.710E+00 0.169E-01 -.485E-01 -.167E-01
0.597E+01 0.112E+03 -.195E+03 -.236E+02 -.139E+03 0.199E+03 0.176E+02 0.276E+02 -.440E+01 -.158E-01 -.904E-01 -.923E-01
-.177E+03 0.164E+03 0.126E+03 0.172E+03 -.193E+03 -.141E+03 0.492E+01 0.287E+02 0.146E+02 -.642E-01 -.724E-01 0.335E-01
0.216E+03 -.182E+03 -.606E+01 -.226E+03 0.211E+03 -.846E+01 0.101E+02 -.294E+02 0.147E+02 0.482E-02 -.934E-02 -.243E-01
0.108E+02 0.266E+03 0.391E+02 0.130E+02 -.291E+03 -.325E+02 -.238E+02 0.252E+02 -.666E+01 -.163E-01 0.267E-01 -.192E-01
-----------------------------------------------------------------------------------------------
0.993E+01 -.303E+02 -.126E+01 0.444E-13 -.114E-12 0.853E-13 -.949E+01 0.310E+02 0.151E+01 -.470E+00 -.694E+00 -.255E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.37902 12.02681 8.20541 1.137950 -0.534601 -1.484124
9.67303 11.04227 8.06342 -0.212122 0.663873 0.095658
8.83879 12.07993 9.03190 -0.882547 0.079408 1.155057
8.81086 12.30659 7.39800 0.069055 -0.091243 0.271813
8.54737 8.02619 10.98231 0.011436 -0.031354 -0.032412
8.36652 9.39839 9.84965 -0.028477 0.037670 0.008084
6.99528 8.90003 10.88815 -0.004110 0.124688 0.086385
11.14097 7.31441 7.02635 0.109140 0.008492 -0.076898
10.34989 8.90935 7.12100 0.120711 0.148551 0.023546
10.61561 7.91908 8.60562 -0.110153 0.040888 0.045089
3.33623 7.90359 9.72340 -0.001868 0.004165 -0.004546
3.49547 6.17141 9.30641 0.005950 -0.012700 -0.011097
4.95452 7.13442 9.70493 0.022824 0.006027 -0.046708
2.44025 3.92890 6.07161 -0.014052 -0.008590 0.005068
2.00715 5.31036 7.12662 -0.010830 -0.006893 0.000302
2.35637 5.58043 5.39244 -0.018608 -0.007067 -0.013045
7.64352 10.22014 7.52058 0.007689 -0.168982 -0.013357
7.18734 9.53884 5.95137 0.057125 -0.148350 0.026053
6.01401 9.58971 7.28314 0.071007 -0.109795 -0.017224
3.98855 8.47691 5.23869 -0.098456 0.108392 -0.006136
5.57739 7.90231 4.70617 0.086424 0.023357 -0.011450
4.13255 6.97493 4.29922 -0.087052 -0.065439 -0.128082
7.03722 5.79580 6.16952 -0.013442 0.076412 -0.050523
6.60881 5.44699 7.83655 -0.022133 0.027221 0.039363
6.55324 6.22941 7.06038 0.120912 -0.006361 0.075974
7.84768 8.53348 10.29825 -0.038187 -0.006180 -0.024737
10.35445 7.88791 7.53342 0.003352 0.045438 -0.091908
3.96815 7.16392 9.21023 -0.052095 0.018675 -0.024432
2.64034 4.98955 6.28171 -0.026514 -0.015405 -0.011071
7.07517 9.40426 7.03888 0.106866 -0.376067 0.274633
4.59886 7.58122 5.08366 -0.046155 -0.027226 0.030640
4.77814 6.60329 6.66811 0.073805 0.007594 -0.019030
7.57534 7.66019 7.68216 -0.119390 0.424269 -0.260780
7.36196 7.61878 9.32924 -0.020451 -0.068622 0.126366
9.12502 7.23767 7.28869 -0.072180 -0.132046 -0.035582
4.08696 7.56115 7.84178 -0.085779 0.008882 0.105525
4.02489 5.12683 6.58791 -0.039644 -0.037082 -0.006417
-----------------------------------------------------------------------------------
total drift: -0.035526 -0.031953 -0.007670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -197.9461240244 eV
energy without entropy= -198.0001164825 energy(sigma->0) = -197.96412151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.978 2.221 0.020 3.220
2 0.159 0.004 0.000 0.163
3 0.172 0.004 0.000 0.176
4 0.161 0.004 0.000 0.165
5 0.167 0.002 0.000 0.169
6 0.167 0.002 0.000 0.169
7 0.167 0.002 0.000 0.169
8 0.168 0.002 0.000 0.170
9 0.168 0.002 0.000 0.170
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.166 0.002 0.000 0.168
13 0.165 0.002 0.000 0.167
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.161 0.002 0.000 0.163
18 0.162 0.002 0.000 0.164
19 0.160 0.002 0.000 0.162
20 0.162 0.002 0.000 0.165
21 0.162 0.002 0.000 0.165
22 0.163 0.002 0.000 0.165
23 0.159 0.002 0.000 0.161
24 0.158 0.002 0.000 0.161
25 0.671 1.500 0.013 2.184
26 0.666 1.452 0.041 2.160
27 0.666 1.454 0.042 2.162
28 0.667 1.450 0.040 2.157
29 0.666 1.449 0.041 2.156
30 0.669 1.488 0.017 2.174
31 0.672 1.512 0.017 2.201
32 0.676 0.971 0.328 1.975
33 0.669 0.947 0.323 1.940
34 1.239 2.937 0.012 4.187
35 1.237 2.944 0.012 4.192
36 1.242 2.924 0.012 4.178
37 1.242 2.930 0.012 4.184
--------------------------------------------------
tot 15.74 26.23 0.93 42.91
total amount of memory used by VASP MPI-rank0 283364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4162. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 250.451
User time (sec): 223.441
System time (sec): 27.010
Elapsed time (sec): 252.029
Maximum memory used (kb): 912616.
Average memory used (kb): N/A
Minor page faults: 405904
Major page faults: 0
Voluntary context switches: 9927