./iterations/neb0_image08_iter31_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.29 21:54:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.470 0.219 0.489- 5 1.63 6 1.64
2 0.552 0.457 0.400- 6 1.63 8 1.65
3 0.331 0.359 0.672- 7 1.63 5 1.65
4 0.366 0.588 0.541- 8 1.65 7 1.65
5 0.335 0.223 0.580- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.601 0.307 0.442- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.296 0.518 0.673- 14 1.48 13 1.48 3 1.63 4 1.65
8 0.504 0.605 0.451- 17 1.48 16 1.49 2 1.65 4 1.65
9 0.336 0.107 0.672- 5 1.48
10 0.217 0.221 0.488- 5 1.49
11 0.662 0.236 0.327- 6 1.49
12 0.699 0.318 0.554- 6 1.49
13 0.149 0.531 0.676- 7 1.48
14 0.345 0.568 0.803- 7 1.48
15 0.332 0.838 0.416- 18 0.74
16 0.492 0.678 0.322- 8 1.49
17 0.604 0.673 0.537- 8 1.48
18 0.319 0.826 0.487- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470348700 0.219160780 0.488858380
0.552346170 0.456789780 0.400198830
0.330905350 0.359327130 0.671857560
0.366414830 0.587976570 0.541019930
0.334592790 0.222673830 0.579553000
0.601074080 0.307225950 0.442313740
0.296163810 0.518141120 0.672926040
0.503714480 0.605430380 0.451378100
0.336036850 0.106940590 0.672399000
0.216955310 0.220735160 0.488305480
0.662026040 0.236124170 0.326924250
0.698502380 0.317996290 0.554434130
0.148710140 0.530936140 0.675749270
0.345373740 0.568142710 0.803057500
0.331535220 0.838164100 0.415725050
0.492134820 0.677941330 0.321962040
0.604152790 0.672556150 0.536934500
0.319098640 0.826255780 0.487461230
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47034870 0.21916078 0.48885838
0.55234617 0.45678978 0.40019883
0.33090535 0.35932713 0.67185756
0.36641483 0.58797657 0.54101993
0.33459279 0.22267383 0.57955300
0.60107408 0.30722595 0.44231374
0.29616381 0.51814112 0.67292604
0.50371448 0.60543038 0.45137810
0.33603685 0.10694059 0.67239900
0.21695531 0.22073516 0.48830548
0.66202604 0.23612417 0.32692425
0.69850238 0.31799629 0.55443413
0.14871014 0.53093614 0.67574927
0.34537374 0.56814271 0.80305750
0.33153522 0.83816410 0.41572505
0.49213482 0.67794133 0.32196204
0.60415279 0.67255615 0.53693450
0.31909864 0.82625578 0.48746123
position of ions in cartesian coordinates (Angst):
4.70348700 2.19160780 4.88858380
5.52346170 4.56789780 4.00198830
3.30905350 3.59327130 6.71857560
3.66414830 5.87976570 5.41019930
3.34592790 2.22673830 5.79553000
6.01074080 3.07225950 4.42313740
2.96163810 5.18141120 6.72926040
5.03714480 6.05430380 4.51378100
3.36036850 1.06940590 6.72399000
2.16955310 2.20735160 4.88305480
6.62026040 2.36124170 3.26924250
6.98502380 3.17996290 5.54434130
1.48710140 5.30936140 6.75749270
3.45373740 5.68142710 8.03057500
3.31535220 8.38164100 4.15725050
4.92134820 6.77941330 3.21962040
6.04152790 6.72556150 5.36934500
3.19098640 8.26255780 4.87461230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3768680E+03 (-0.1428981E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -2900.95341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27957779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00807530
eigenvalues EBANDS = -267.12693691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.86804462 eV
energy without entropy = 376.85996931 energy(sigma->0) = 376.86535285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3731390E+03 (-0.3593971E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -2900.95341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27957779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00381049
eigenvalues EBANDS = -640.26164811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72906860 eV
energy without entropy = 3.72525811 energy(sigma->0) = 3.72779843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004725E+03 (-0.1001443E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -2900.95341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27957779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01591204
eigenvalues EBANDS = -740.74627536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74345709 eV
energy without entropy = -96.75936914 energy(sigma->0) = -96.74876111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4378105E+01 (-0.4367519E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -2900.95341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27957779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02099260
eigenvalues EBANDS = -745.12946078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12156196 eV
energy without entropy = -101.14255455 energy(sigma->0) = -101.12855949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8366756E-01 (-0.8363362E-01)
number of electron 50.0000217 magnetization
augmentation part 2.7056422 magnetization
Broyden mixing:
rms(total) = 0.22878E+01 rms(broyden)= 0.22869E+01
rms(prec ) = 0.27909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -2900.95341208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27957779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055258
eigenvalues EBANDS = -745.21268832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20522952 eV
energy without entropy = -101.22578210 energy(sigma->0) = -101.21208038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8732562E+01 (-0.3074775E+01)
number of electron 50.0000181 magnetization
augmentation part 2.1394997 magnetization
Broyden mixing:
rms(total) = 0.12012E+01 rms(broyden)= 0.12009E+01
rms(prec ) = 0.13346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
1.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3003.30580233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11287533
PAW double counting = 3176.87538928 -3115.28009720
entropy T*S EENTRO = 0.01891093
eigenvalues EBANDS = -639.46501725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47266752 eV
energy without entropy = -92.49157845 energy(sigma->0) = -92.47897116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8966429E+00 (-0.1715151E+00)
number of electron 50.0000177 magnetization
augmentation part 2.0511640 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48052E+00
rms(prec ) = 0.58500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1080 1.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3030.51562902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32959439
PAW double counting = 4937.29314738 -4875.83756279
entropy T*S EENTRO = 0.01691474
eigenvalues EBANDS = -613.43356305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57602463 eV
energy without entropy = -91.59293937 energy(sigma->0) = -91.58166288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783226E+00 (-0.5480186E-01)
number of electron 50.0000179 magnetization
augmentation part 2.0697850 magnetization
Broyden mixing:
rms(total) = 0.16562E+00 rms(broyden)= 0.16561E+00
rms(prec ) = 0.22522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1915 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3046.38357788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62801248
PAW double counting = 5711.24196260 -5649.80129792
entropy T*S EENTRO = 0.01567867
eigenvalues EBANDS = -598.46955368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19770201 eV
energy without entropy = -91.21338068 energy(sigma->0) = -91.20292823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8448441E-01 (-0.1316272E-01)
number of electron 50.0000179 magnetization
augmentation part 2.0725890 magnetization
Broyden mixing:
rms(total) = 0.43151E-01 rms(broyden)= 0.43128E-01
rms(prec ) = 0.87066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.4396 1.0974 1.0974 1.6869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3062.32369323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62813336
PAW double counting = 6021.54145482 -5960.15455100
entropy T*S EENTRO = 0.01562048
eigenvalues EBANDS = -583.39125574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11321760 eV
energy without entropy = -91.12883807 energy(sigma->0) = -91.11842442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9561276E-02 (-0.4539864E-02)
number of electron 50.0000178 magnetization
augmentation part 2.0621272 magnetization
Broyden mixing:
rms(total) = 0.30325E-01 rms(broyden)= 0.30313E-01
rms(prec ) = 0.53762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
2.5144 2.5144 0.9547 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3072.41001000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02086484
PAW double counting = 6036.81551847 -5975.44444559
entropy T*S EENTRO = 0.01584247
eigenvalues EBANDS = -573.67250022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10365632 eV
energy without entropy = -91.11949879 energy(sigma->0) = -91.10893715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4894260E-02 (-0.1420112E-02)
number of electron 50.0000179 magnetization
augmentation part 2.0699597 magnetization
Broyden mixing:
rms(total) = 0.16514E-01 rms(broyden)= 0.16505E-01
rms(prec ) = 0.31032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
2.7419 2.2411 1.6658 0.9323 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3073.82481455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92155876
PAW double counting = 5945.92058311 -5884.49875348
entropy T*S EENTRO = 0.01574255
eigenvalues EBANDS = -572.21394069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10855058 eV
energy without entropy = -91.12429313 energy(sigma->0) = -91.11379810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2537136E-02 (-0.2478283E-03)
number of electron 50.0000179 magnetization
augmentation part 2.0700288 magnetization
Broyden mixing:
rms(total) = 0.12433E-01 rms(broyden)= 0.12432E-01
rms(prec ) = 0.20856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
3.7606 2.5284 2.1217 1.1692 1.1692 0.9381 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3076.59719609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01747829
PAW double counting = 5966.57225520 -5905.14952313
entropy T*S EENTRO = 0.01571804
eigenvalues EBANDS = -569.54089375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11108772 eV
energy without entropy = -91.12680576 energy(sigma->0) = -91.11632706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4455394E-02 (-0.3447939E-03)
number of electron 50.0000179 magnetization
augmentation part 2.0653098 magnetization
Broyden mixing:
rms(total) = 0.65551E-02 rms(broyden)= 0.65477E-02
rms(prec ) = 0.10383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
4.2172 2.4908 2.2453 1.2669 1.0113 1.0113 1.1155 1.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3078.87541397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06589851
PAW double counting = 5979.87618277 -5918.45852474
entropy T*S EENTRO = 0.01572249
eigenvalues EBANDS = -567.31048189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11554311 eV
energy without entropy = -91.13126560 energy(sigma->0) = -91.12078394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2518677E-02 (-0.6398869E-04)
number of electron 50.0000179 magnetization
augmentation part 2.0667519 magnetization
Broyden mixing:
rms(total) = 0.26669E-02 rms(broyden)= 0.26653E-02
rms(prec ) = 0.52639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9848
5.7459 2.7244 2.4402 1.6102 0.9341 1.0880 1.0880 1.1164 1.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3078.98449981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05058799
PAW double counting = 5975.15383835 -5913.73221522
entropy T*S EENTRO = 0.01568648
eigenvalues EBANDS = -567.19253331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11806179 eV
energy without entropy = -91.13374827 energy(sigma->0) = -91.12329062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2279319E-02 (-0.2590100E-04)
number of electron 50.0000179 magnetization
augmentation part 2.0669515 magnetization
Broyden mixing:
rms(total) = 0.17185E-02 rms(broyden)= 0.17182E-02
rms(prec ) = 0.30174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
6.1259 2.7768 2.3563 1.9271 0.9726 0.9726 1.1099 1.1099 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.22751253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05096209
PAW double counting = 5975.30444112 -5913.88452796
entropy T*S EENTRO = 0.01567259
eigenvalues EBANDS = -566.95045013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12034111 eV
energy without entropy = -91.13601370 energy(sigma->0) = -91.12556530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.9405081E-03 (-0.7791964E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0672785 magnetization
Broyden mixing:
rms(total) = 0.99016E-03 rms(broyden)= 0.98968E-03
rms(prec ) = 0.17707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1202
7.1335 3.5053 2.5904 2.1562 1.5872 1.1098 1.1098 0.9434 0.9434 1.1214
1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.13719048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04256035
PAW double counting = 5971.62225310 -5910.20106894
entropy T*S EENTRO = 0.01566703
eigenvalues EBANDS = -567.03457639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12128162 eV
energy without entropy = -91.13694864 energy(sigma->0) = -91.12650396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.6018206E-03 (-0.6398929E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0671759 magnetization
Broyden mixing:
rms(total) = 0.83258E-03 rms(broyden)= 0.83238E-03
rms(prec ) = 0.11159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0868
7.3256 3.7296 2.4637 2.4003 1.7266 0.9226 0.9951 0.9951 1.1232 1.1232
1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.12195695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04193503
PAW double counting = 5972.86670314 -5911.44575251
entropy T*S EENTRO = 0.01566076
eigenvalues EBANDS = -567.04954663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12188344 eV
energy without entropy = -91.13754420 energy(sigma->0) = -91.12710369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1191374E-03 (-0.8070641E-06)
number of electron 50.0000179 magnetization
augmentation part 2.0670974 magnetization
Broyden mixing:
rms(total) = 0.34961E-03 rms(broyden)= 0.34952E-03
rms(prec ) = 0.50912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1926
7.7088 4.4796 2.8039 2.6137 1.7851 1.5875 1.1473 1.1473 1.1782 1.1782
0.9671 0.9671 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.11510015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04208475
PAW double counting = 5972.75929763 -5911.33844511
entropy T*S EENTRO = 0.01566233
eigenvalues EBANDS = -567.05657574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12200257 eV
energy without entropy = -91.13766490 energy(sigma->0) = -91.12722335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.8267726E-04 (-0.2167332E-05)
number of electron 50.0000179 magnetization
augmentation part 2.0669430 magnetization
Broyden mixing:
rms(total) = 0.54610E-03 rms(broyden)= 0.54571E-03
rms(prec ) = 0.69481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0830
7.6959 4.5742 2.7612 2.5038 1.7151 1.7151 1.1408 1.1408 1.1468 1.1468
0.9577 0.9577 0.8845 0.8212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.12172093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04294002
PAW double counting = 5973.02646507 -5911.60575625
entropy T*S EENTRO = 0.01566341
eigenvalues EBANDS = -567.05075029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12208525 eV
energy without entropy = -91.13774866 energy(sigma->0) = -91.12730639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1153545E-05 (-0.1488747E-06)
number of electron 50.0000179 magnetization
augmentation part 2.0669430 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.93592252
-Hartree energ DENC = -3079.12121376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04285879
PAW double counting = 5973.22708732 -5911.80637776
entropy T*S EENTRO = 0.01566264
eigenvalues EBANDS = -567.05117735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12208640 eV
energy without entropy = -91.13774904 energy(sigma->0) = -91.12730728
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6401 2 -79.7041 3 -79.6513 4 -79.8297 5 -93.0870
6 -93.0709 7 -93.1261 8 -93.2319 9 -39.6654 10 -39.6553
11 -39.6632 12 -39.5950 13 -39.6884 14 -39.6623 15 -40.5353
16 -39.7248 17 -39.7659 18 -40.5575
E-fermi : -5.7327 XC(G=0): -2.5790 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3713 2.00000
2 -23.8312 2.00000
3 -23.7923 2.00000
4 -23.2316 2.00000
5 -14.3033 2.00000
6 -13.0560 2.00000
7 -13.0340 2.00000
8 -11.0357 2.00000
9 -10.3939 2.00000
10 -9.7809 2.00000
11 -9.5660 2.00000
12 -9.2489 2.00000
13 -9.2276 2.00000
14 -8.9909 2.00000
15 -8.7358 2.00000
16 -8.4630 2.00000
17 -8.1281 2.00000
18 -7.6884 2.00000
19 -7.5525 2.00000
20 -7.1491 2.00000
21 -6.8785 2.00000
22 -6.7688 2.00000
23 -6.2272 2.00262
24 -6.1618 2.00972
25 -5.8939 1.98306
26 0.1968 0.00000
27 0.3548 0.00000
28 0.4747 0.00000
29 0.6235 0.00000
30 0.7077 0.00000
31 1.3181 0.00000
32 1.4313 0.00000
33 1.4705 0.00000
34 1.5456 0.00000
35 1.7522 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3717 2.00000
2 -23.8316 2.00000
3 -23.7929 2.00000
4 -23.2321 2.00000
5 -14.3035 2.00000
6 -13.0562 2.00000
7 -13.0345 2.00000
8 -11.0363 2.00000
9 -10.3926 2.00000
10 -9.7824 2.00000
11 -9.5663 2.00000
12 -9.2500 2.00000
13 -9.2282 2.00000
14 -8.9910 2.00000
15 -8.7358 2.00000
16 -8.4636 2.00000
17 -8.1286 2.00000
18 -7.6893 2.00000
19 -7.5535 2.00000
20 -7.1504 2.00000
21 -6.8796 2.00000
22 -6.7700 2.00000
23 -6.2275 2.00260
24 -6.1576 2.01049
25 -5.9014 2.00073
26 0.3079 0.00000
27 0.3717 0.00000
28 0.5344 0.00000
29 0.6562 0.00000
30 0.6852 0.00000
31 0.9496 0.00000
32 1.4368 0.00000
33 1.4647 0.00000
34 1.6984 0.00000
35 1.7465 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3717 2.00000
2 -23.8318 2.00000
3 -23.7928 2.00000
4 -23.2321 2.00000
5 -14.3028 2.00000
6 -13.0578 2.00000
7 -13.0350 2.00000
8 -11.0341 2.00000
9 -10.3705 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
1 -24.3716 2.00000
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band No. band energies occupation
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band No. band energies occupation
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3 -23.7925 2.00000
4 -23.2317 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.671 -16.751 -0.043 -0.023 0.004 0.054 0.028 -0.005
-16.751 20.553 0.054 0.029 -0.005 -0.069 -0.036 0.006
-0.043 0.054 -10.237 0.012 -0.037 12.643 -0.016 0.050
-0.023 0.029 0.012 -10.244 0.064 -0.016 12.652 -0.085
0.004 -0.005 -0.037 0.064 -10.333 0.050 -0.085 12.772
0.054 -0.069 12.643 -0.016 0.050 -15.534 0.022 -0.067
0.028 -0.036 -0.016 12.652 -0.085 0.022 -15.546 0.114
-0.005 0.006 0.050 -0.085 12.772 -0.067 0.114 -15.707
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.151 0.077 -0.016 0.061 0.031 -0.006
0.578 0.142 0.138 0.072 -0.012 0.028 0.014 -0.003
0.151 0.138 2.275 -0.027 0.073 0.281 -0.017 0.051
0.077 0.072 -0.027 2.302 -0.128 -0.017 0.293 -0.087
-0.016 -0.012 0.073 -0.128 2.463 0.051 -0.087 0.412
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0.031 0.014 -0.017 0.293 -0.087 -0.005 0.043 -0.024
-0.006 -0.003 0.051 -0.087 0.412 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 63.32914 1264.62067 -216.01599 -81.24599 -49.17781 -738.33375
Hartree 779.07555 1712.44750 587.59052 -60.41931 -38.02647 -479.18348
E(xc) -204.87999 -204.27565 -204.92593 -0.08885 -0.05884 -0.60405
Local -1423.20043 -3538.29929 -955.42073 140.11076 85.37744 1194.38605
n-local 14.93900 14.28425 15.22425 0.45085 0.54922 -0.48588
augment 7.67051 7.09321 7.81800 -0.00245 -0.04920 0.81004
Kinetic 753.40162 736.60024 754.79267 0.20230 1.02746 24.49236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1315450 0.0039688 -3.4041654 -0.9926891 -0.3581966 1.0812894
in kB -3.4151131 0.0063587 -5.4540767 -1.5904640 -0.5738946 1.7324173
external PRESSURE = -2.9542770 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.357E+02 0.196E+03 0.640E+02 0.373E+02 -.213E+03 -.733E+02 -.136E+01 0.174E+02 0.914E+01 0.796E-04 -.197E-02 -.491E-03
-.112E+03 -.415E+02 0.172E+03 0.111E+03 0.430E+02 -.191E+03 0.992E+00 -.130E+01 0.190E+02 0.232E-03 -.972E-04 -.223E-03
0.661E+02 0.628E+02 -.190E+03 -.599E+02 -.687E+02 0.208E+03 -.616E+01 0.519E+01 -.179E+02 0.345E-03 -.360E-03 0.164E-02
0.986E+02 -.157E+03 0.148E+02 -.111E+03 0.166E+03 -.228E+02 0.124E+02 -.906E+01 0.809E+01 -.207E-03 0.509E-03 0.354E-03
0.119E+03 0.143E+03 -.223E+02 -.121E+03 -.145E+03 0.222E+02 0.203E+01 0.219E+01 0.375E+00 0.118E-02 0.698E-03 0.189E-03
-.175E+03 0.775E+02 0.412E+02 0.178E+03 -.782E+02 -.406E+02 -.299E+01 0.253E+00 -.390E+00 -.789E-03 -.182E-02 0.656E-03
0.110E+03 -.953E+02 -.131E+03 -.113E+03 0.945E+02 0.135E+03 0.217E+01 0.763E+00 -.394E+01 0.975E-04 -.148E-02 0.768E-03
-.795E+02 -.155E+03 0.566E+02 0.829E+02 0.157E+03 -.576E+02 -.340E+01 -.266E+01 0.790E+00 0.256E-03 0.118E-02 0.154E-03
0.934E+01 0.410E+02 -.314E+02 -.932E+01 -.436E+02 0.335E+02 -.409E-01 0.250E+01 -.202E+01 0.924E-05 -.121E-03 0.542E-04
0.464E+02 0.163E+02 0.257E+02 -.489E+02 -.163E+02 -.277E+02 0.249E+01 0.472E-01 0.195E+01 -.571E-04 -.553E-04 -.292E-04
-.315E+02 0.257E+02 0.380E+02 0.328E+02 -.271E+02 -.406E+02 -.132E+01 0.156E+01 0.247E+01 0.755E-04 -.229E-03 -.132E-03
-.463E+02 0.638E+01 -.285E+02 0.484E+02 -.618E+01 0.310E+02 -.207E+01 -.222E+00 -.236E+01 0.122E-03 -.668E-04 0.191E-03
0.514E+02 -.126E+02 -.131E+02 -.548E+02 0.131E+02 0.129E+02 0.320E+01 -.219E+00 -.157E+00 -.155E-03 -.401E-04 0.163E-03
-.393E+01 -.227E+02 -.497E+02 0.525E+01 0.240E+02 0.526E+02 -.101E+01 -.102E+01 -.289E+01 0.132E-04 0.124E-04 0.170E-03
0.759E+01 -.174E+02 0.312E+02 -.670E+01 0.185E+02 -.368E+02 -.851E+00 -.845E+00 0.511E+01 0.110E-03 0.108E-03 -.552E-06
-.395E+01 -.314E+02 0.439E+02 0.341E+01 0.331E+02 -.465E+02 0.141E+00 -.150E+01 0.282E+01 0.532E-04 0.275E-03 -.161E-03
-.399E+02 -.326E+02 -.197E+02 0.422E+02 0.340E+02 0.217E+02 -.217E+01 -.149E+01 -.184E+01 0.898E-04 0.183E-03 0.103E-03
0.160E+02 -.155E+02 -.144E+02 -.170E+02 0.147E+02 0.199E+02 0.925E+00 0.871E+00 -.511E+01 0.880E-04 0.114E-03 0.803E-04
-----------------------------------------------------------------------------------------------
-.299E+01 -.124E+02 -.132E+02 0.746E-13 0.108E-12 0.497E-13 0.299E+01 0.124E+02 0.132E+02 0.154E-02 -.315E-02 0.349E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70349 2.19161 4.88858 0.205908 -0.140006 -0.082701
5.52346 4.56790 4.00199 0.142048 0.284211 -0.051880
3.30905 3.59327 6.71858 0.122298 -0.766232 -0.078878
3.66415 5.87977 5.41020 -0.198446 0.188987 0.085322
3.34593 2.22674 5.79553 -0.126624 0.107346 0.215211
6.01074 3.07226 4.42314 0.072632 -0.409912 0.153744
2.96164 5.18141 6.72926 -0.053176 0.038666 0.083418
5.03714 6.05430 4.51378 0.081172 -0.268755 -0.235004
3.36037 1.06941 6.72399 -0.017855 -0.041998 -0.003469
2.16955 2.20735 4.88305 -0.029678 -0.021431 0.003262
6.62026 2.36124 3.26924 -0.049318 0.118361 -0.053145
6.98502 3.17996 5.54434 0.009654 -0.016517 0.065452
1.48710 5.30936 6.75749 -0.139403 0.246884 -0.388820
3.45374 5.68143 8.03058 0.308331 0.294985 -0.018141
3.31535 8.38164 4.15725 0.037610 0.228888 -0.453681
4.92135 6.77941 3.21962 -0.403186 0.129625 0.208408
6.04153 6.72556 5.36935 0.167044 -0.021394 0.135466
3.19099 8.26256 4.87461 -0.129011 0.048290 0.415437
-----------------------------------------------------------------------------------
total drift: 0.000070 0.003884 -0.008534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1220864048 eV
energy without entropy= -91.1377490433 energy(sigma->0) = -91.12730728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.979 0.005 4.220
2 1.237 2.980 0.005 4.222
3 1.237 2.980 0.005 4.222
4 1.234 2.973 0.005 4.211
5 0.673 0.960 0.308 1.942
6 0.672 0.965 0.313 1.950
7 0.673 0.967 0.313 1.953
8 0.672 0.953 0.303 1.927
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.160 0.001 0.000 0.162
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.26 26.20
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 146.757
User time (sec): 145.953
System time (sec): 0.804
Elapsed time (sec): 147.127
Maximum memory used (kb): 888148.
Average memory used (kb): N/A
Minor page faults: 130243
Major page faults: 0
Voluntary context switches: 3889