iterations/neb0_image05_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 21:54:39
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 0.469 0.226 0.483- 5 1.64 6 1.65
2 0.537 0.475 0.400- 6 1.67 8 1.70
3 0.333 0.376 0.660- 7 1.62 5 1.66
4 0.342 0.622 0.572- 18 1.09 7 1.62
5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.66
6 0.595 0.323 0.438- 12 1.50 11 1.52 1 1.65 2 1.67
7 0.283 0.528 0.689- 14 1.46 13 1.46 4 1.62 3 1.62
8 0.505 0.641 0.421- 17 1.47 16 1.49 2 1.70
9 0.331 0.114 0.663- 5 1.50
10 0.216 0.232 0.481- 5 1.49
11 0.664 0.245 0.328- 6 1.52
12 0.693 0.330 0.552- 6 1.50
13 0.137 0.522 0.701- 7 1.46
14 0.339 0.560 0.821- 7 1.46
15 0.369 0.772 0.424-
16 0.542 0.684 0.284- 8 1.49
17 0.592 0.680 0.534- 8 1.47
18 0.330 0.708 0.504- 4 1.09
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)
0.469438580 0.225853070 0.483498240
0.537143150 0.475381150 0.399685550
0.332511090 0.376167520 0.660181900
0.341650530 0.621974390 0.571707610
0.332582870 0.234632520 0.573830710
0.594883540 0.323344720 0.438488740
0.283091210 0.527821090 0.689493840
0.505210790 0.640725920 0.421220730
0.330805500 0.114122980 0.662773010
0.215976160 0.232390190 0.481333280
0.663582280 0.245338320 0.328035300
0.693046950 0.329629360 0.552350100
0.137246440 0.521526470 0.701322500
0.339335020 0.559637990 0.820620890
0.369266410 0.771758640 0.424423690
0.542223650 0.684466500 0.284097050
0.591632320 0.680197030 0.533663180
0.330459650 0.707550110 0.504331690
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)
0.46943858 0.22585307 0.48349824
0.53714315 0.47538115 0.39968555
0.33251109 0.37616752 0.66018190
0.34165053 0.62197439 0.57170761
0.33258287 0.23463252 0.57383071
0.59488354 0.32334472 0.43848874
0.28309121 0.52782109 0.68949384
0.50521079 0.64072592 0.42122073
0.33080550 0.11412298 0.66277301
0.21597616 0.23239019 0.48133328
0.66358228 0.24533832 0.32803530
0.69304695 0.32962936 0.55235010
0.13724644 0.52152647 0.70132250
0.33933502 0.55963799 0.82062089
0.36926641 0.77175864 0.42442369
0.54222365 0.68446650 0.28409705
0.59163232 0.68019703 0.53366318
0.33045965 0.70755011 0.50433169
position of ions in cartesian coordinates (Angst):
4.69438580 2.25853070 4.83498240
5.37143150 4.75381150 3.99685550
3.32511090 3.76167520 6.60181900
3.41650530 6.21974390 5.71707610
3.32582870 2.34632520 5.73830710
5.94883540 3.23344720 4.38488740
2.83091210 5.27821090 6.89493840
5.05210790 6.40725920 4.21220730
3.30805500 1.14122980 6.62773010
2.15976160 2.32390190 4.81333280
6.63582280 2.45338320 3.28035300
6.93046950 3.29629360 5.52350100
1.37246440 5.21526470 7.01322500
3.39335020 5.59637990 8.20620890
3.69266410 7.71758640 4.24423690
5.42223650 6.84466500 2.84097050
5.91632320 6.80197030 5.33663180
3.30459650 7.07550110 5.04331690
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3687396E+03 (-0.1429375E+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 = 1060.04405306
-Hartree energ DENC = -2857.50063992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25954218
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00534483
eigenvalues EBANDS = -266.78284614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.73958234 eV
energy without entropy = 368.74492717 energy(sigma->0) = 368.74136395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3642762E+03 (-0.3531522E+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 = 1060.04405306
-Hartree energ DENC = -2857.50063992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25954218
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346972
eigenvalues EBANDS = -631.06782605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46341698 eV
energy without entropy = 4.45994726 energy(sigma->0) = 4.46226041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9756617E+02 (-0.9715149E+02)
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 = 1060.04405306
-Hartree energ DENC = -2857.50063992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25954218
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01238945
eigenvalues EBANDS = -728.64291871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10275595 eV
energy without entropy = -93.11514540 energy(sigma->0) = -93.10688577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4877126E+01 (-0.4861558E+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 = 1060.04405306
-Hartree energ DENC = -2857.50063992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25954218
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162554
eigenvalues EBANDS = -733.51928108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.97988223 eV
energy without entropy = -97.99150777 energy(sigma->0) = -97.98375741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1028652E+00 (-0.1028212E+00)
number of electron 50.0000022 magnetization
augmentation part 2.6752790 magnetization
Broyden mixing:
rms(total) = 0.21878E+01 rms(broyden)= 0.21869E+01
rms(prec ) = 0.26969E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -2857.50063992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25954218
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162177
eigenvalues EBANDS = -733.62214247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.08274739 eV
energy without entropy = -98.09436916 energy(sigma->0) = -98.08662132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8421252E+01 (-0.3044715E+01)
number of electron 50.0000020 magnetization
augmentation part 2.0975742 magnetization
Broyden mixing:
rms(total) = 0.11298E+01 rms(broyden)= 0.11294E+01
rms(prec ) = 0.12612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -2958.60823778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82954144
PAW double counting = 3045.63883107 -2983.96812086
entropy T*S EENTRO = 0.02203005
eigenvalues EBANDS = -629.25474328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66149510 eV
energy without entropy = -89.68352516 energy(sigma->0) = -89.66883846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7873853E+00 (-0.1692393E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0162906 magnetization
Broyden mixing:
rms(total) = 0.47567E+00 rms(broyden)= 0.47561E+00
rms(prec ) = 0.58167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.1105 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -2981.78195489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69917912
PAW double counting = 4537.11494372 -4475.51695853
entropy T*S EENTRO = 0.02668255
eigenvalues EBANDS = -607.09520605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87410984 eV
energy without entropy = -88.90079239 energy(sigma->0) = -88.88300402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3708930E+00 (-0.6165137E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0384498 magnetization
Broyden mixing:
rms(total) = 0.16851E+00 rms(broyden)= 0.16848E+00
rms(prec ) = 0.23141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
2.0989 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -2996.84844270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90243943
PAW double counting = 5217.09166720 -5155.48879558
entropy T*S EENTRO = 0.02763114
eigenvalues EBANDS = -592.86692055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50321679 eV
energy without entropy = -88.53084793 energy(sigma->0) = -88.51242717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8618862E-01 (-0.1278855E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0379521 magnetization
Broyden mixing:
rms(total) = 0.55003E-01 rms(broyden)= 0.54955E-01
rms(prec ) = 0.10216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
2.2655 1.1108 1.1108 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3012.05449305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82596874
PAW double counting = 5470.57230926 -5409.02574420
entropy T*S EENTRO = 0.02742858
eigenvalues EBANDS = -578.44170175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41702818 eV
energy without entropy = -88.44445676 energy(sigma->0) = -88.42617104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1119447E-01 (-0.2685327E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0325903 magnetization
Broyden mixing:
rms(total) = 0.35185E-01 rms(broyden)= 0.35166E-01
rms(prec ) = 0.69848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.2693 1.4905 0.9742 0.9742 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3017.30512856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06924599
PAW double counting = 5513.76535605 -5452.22816124
entropy T*S EENTRO = 0.02721085
eigenvalues EBANDS = -573.41356104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40583370 eV
energy without entropy = -88.43304455 energy(sigma->0) = -88.41490398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1472066E-02 (-0.1197952E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0320994 magnetization
Broyden mixing:
rms(total) = 0.19779E-01 rms(broyden)= 0.19774E-01
rms(prec ) = 0.47203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.3127 2.3127 1.0570 1.0570 0.7887 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3020.81487818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16822728
PAW double counting = 5499.01834722 -5437.47091339
entropy T*S EENTRO = 0.02711352
eigenvalues EBANDS = -570.01146235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40436164 eV
energy without entropy = -88.43147516 energy(sigma->0) = -88.41339948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.2854850E-02 (-0.5248213E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0342078 magnetization
Broyden mixing:
rms(total) = 0.13552E-01 rms(broyden)= 0.13549E-01
rms(prec ) = 0.30204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.4820 2.4820 1.0695 1.0695 0.9761 0.9761 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3024.46679668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24813925
PAW double counting = 5475.03971793 -5413.47504132
entropy T*S EENTRO = 0.02703775
eigenvalues EBANDS = -566.45947767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40721649 eV
energy without entropy = -88.43425424 energy(sigma->0) = -88.41622907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3660467E-02 (-0.1952277E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0325878 magnetization
Broyden mixing:
rms(total) = 0.76352E-02 rms(broyden)= 0.76310E-02
rms(prec ) = 0.18027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
3.1868 2.5205 1.7165 1.0514 0.9812 0.9812 0.8487 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3026.86451625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29705582
PAW double counting = 5469.77917673 -5408.20785584
entropy T*S EENTRO = 0.02699220
eigenvalues EBANDS = -564.12093387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41087695 eV
energy without entropy = -88.43786916 energy(sigma->0) = -88.41987435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3957971E-02 (-0.1910448E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0331611 magnetization
Broyden mixing:
rms(total) = 0.88793E-02 rms(broyden)= 0.88761E-02
rms(prec ) = 0.13541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
3.2636 2.5881 1.7354 1.0165 1.0165 1.0760 1.0760 0.7905 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3028.29378720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30673397
PAW double counting = 5465.96877396 -5404.38936830
entropy T*S EENTRO = 0.02687757
eigenvalues EBANDS = -562.71326919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41483492 eV
energy without entropy = -88.44171249 energy(sigma->0) = -88.42379411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1771981E-02 (-0.6579778E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0334329 magnetization
Broyden mixing:
rms(total) = 0.40830E-02 rms(broyden)= 0.40798E-02
rms(prec ) = 0.75894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
4.2386 2.5496 2.0854 1.0509 1.0509 1.0311 1.0311 0.9971 0.8319 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3028.62722463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30684286
PAW double counting = 5464.60646052 -5403.02706128
entropy T*S EENTRO = 0.02690954
eigenvalues EBANDS = -562.38173817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41660691 eV
energy without entropy = -88.44351645 energy(sigma->0) = -88.42557675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1807251E-02 (-0.4417807E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0331957 magnetization
Broyden mixing:
rms(total) = 0.23726E-02 rms(broyden)= 0.23703E-02
rms(prec ) = 0.46425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
5.4512 2.5967 2.4703 1.4975 0.9653 0.9653 1.0101 1.0101 0.9445 0.8236
0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.01632453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31177111
PAW double counting = 5467.16354070 -5405.58519323
entropy T*S EENTRO = 0.02682809
eigenvalues EBANDS = -561.99824055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41841416 eV
energy without entropy = -88.44524225 energy(sigma->0) = -88.42735685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1475750E-02 (-0.1592553E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0327751 magnetization
Broyden mixing:
rms(total) = 0.23013E-02 rms(broyden)= 0.23005E-02
rms(prec ) = 0.34901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
6.0101 2.8120 2.3521 1.5363 0.9925 0.9925 1.0567 1.0567 1.0455 1.0455
0.8091 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.26031181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31338091
PAW double counting = 5468.72844710 -5407.15174880
entropy T*S EENTRO = 0.02682609
eigenvalues EBANDS = -561.75568765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41988991 eV
energy without entropy = -88.44671599 energy(sigma->0) = -88.42883193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.7614567E-03 (-0.1021946E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0328748 magnetization
Broyden mixing:
rms(total) = 0.95788E-03 rms(broyden)= 0.95679E-03
rms(prec ) = 0.16625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
6.8667 3.0320 2.4622 2.0968 1.0057 1.0057 1.1771 1.1771 0.9401 0.9401
0.8053 0.8053 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.20307420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30743907
PAW double counting = 5467.28346336 -5405.70613968
entropy T*S EENTRO = 0.02682101
eigenvalues EBANDS = -561.80836518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42065136 eV
energy without entropy = -88.44747238 energy(sigma->0) = -88.42959170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3670795E-03 (-0.4703937E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0330860 magnetization
Broyden mixing:
rms(total) = 0.96862E-03 rms(broyden)= 0.96825E-03
rms(prec ) = 0.13661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
7.2179 3.5340 2.4127 2.4127 1.3134 0.9902 0.9902 1.0947 1.0947 1.0533
1.0533 0.8552 0.7999 0.7999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.15400431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30448567
PAW double counting = 5467.06749614 -5405.48974529
entropy T*S EENTRO = 0.02680968
eigenvalues EBANDS = -561.85526458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42101844 eV
energy without entropy = -88.44782812 energy(sigma->0) = -88.42995500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1897651E-03 (-0.2437723E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0331144 magnetization
Broyden mixing:
rms(total) = 0.40246E-03 rms(broyden)= 0.40192E-03
rms(prec ) = 0.57974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
7.5191 4.0874 2.6944 2.2973 1.7440 1.0892 1.0892 0.9874 0.9874 1.0435
1.0435 0.9216 0.9216 0.8016 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.15030337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30428568
PAW double counting = 5467.20410704 -5405.62636043
entropy T*S EENTRO = 0.02679844
eigenvalues EBANDS = -561.85893983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42120821 eV
energy without entropy = -88.44800664 energy(sigma->0) = -88.43014102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6391965E-04 (-0.8402415E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0329960 magnetization
Broyden mixing:
rms(total) = 0.27501E-03 rms(broyden)= 0.27487E-03
rms(prec ) = 0.37601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
7.6627 4.3448 2.6767 2.2469 1.8737 1.0113 1.0113 1.0709 1.0709 1.2560
1.0720 1.0720 0.8090 0.8090 0.8919 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.16565926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30563863
PAW double counting = 5467.91538949 -5406.33787985
entropy T*S EENTRO = 0.02679708
eigenvalues EBANDS = -561.84476248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42127213 eV
energy without entropy = -88.44806921 energy(sigma->0) = -88.43020449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2332207E-04 (-0.2621939E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0329660 magnetization
Broyden mixing:
rms(total) = 0.15406E-03 rms(broyden)= 0.15398E-03
rms(prec ) = 0.21480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
7.8234 4.8465 2.8140 2.5875 2.0867 1.5822 1.0891 1.0891 1.0189 1.0189
1.0656 1.0656 1.0484 1.0484 0.8049 0.8049 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.16287252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30552370
PAW double counting = 5467.89087852 -5406.31337769
entropy T*S EENTRO = 0.02679885
eigenvalues EBANDS = -561.84745056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42129545 eV
energy without entropy = -88.44809430 energy(sigma->0) = -88.43022840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1863821E-04 (-0.2857747E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0329796 magnetization
Broyden mixing:
rms(total) = 0.99575E-04 rms(broyden)= 0.99478E-04
rms(prec ) = 0.13222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.8990 4.9988 3.0054 2.6327 2.1320 1.4405 1.0319 1.0319 1.0994 1.0994
1.1987 1.1987 1.0761 1.0761 0.8041 0.8041 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.15507382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30512903
PAW double counting = 5467.60878825 -5406.03120339
entropy T*S EENTRO = 0.02679975
eigenvalues EBANDS = -561.85495817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42131409 eV
energy without entropy = -88.44811384 energy(sigma->0) = -88.43024734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1691365E-05 (-0.6308372E-07)
number of electron 50.0000019 magnetization
augmentation part 2.0329796 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.04405306
-Hartree energ DENC = -3029.15545813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30511931
PAW double counting = 5467.55123663 -5405.97363143
entropy T*S EENTRO = 0.02679934
eigenvalues EBANDS = -561.85458575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42131578 eV
energy without entropy = -88.44811511 energy(sigma->0) = -88.43024889
--------------------------------------------------------------------------------------------------------
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 -79.5286 2 -79.6441 3 -79.5567 4 -79.9222 5 -93.0782
6 -93.2079 7 -92.9083 8 -93.7835 9 -39.6175 10 -39.5554
11 -39.5805 12 -39.4859 13 -39.6647 14 -39.5212 15 -39.4630
16 -39.8360 17 -40.0333 18 -42.5872
E-fermi : -5.6386 XC(G=0): -2.6091 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2292 2.00000
2 -23.8354 2.00000
3 -23.4991 2.00000
4 -23.1514 2.00000
5 -14.5232 2.00000
6 -13.4403 2.00000
7 -13.1313 2.00000
8 -11.5165 2.00000
9 -10.4643 2.00000
10 -9.9786 2.00000
11 -9.3022 2.00000
12 -9.2518 2.00000
13 -9.0153 2.00000
14 -8.7862 2.00000
15 -8.3949 2.00000
16 -8.1593 2.00000
17 -7.8934 2.00000
18 -7.3101 2.00000
19 -7.1675 2.00000
20 -7.0194 2.00000
21 -6.9396 2.00000
22 -6.2440 2.00016
23 -6.0585 2.01144
24 -5.8021 1.98861
25 -5.7999 1.98316
26 -1.1542 -0.00000
27 0.0001 0.00000
28 0.5244 0.00000
29 0.5866 0.00000
30 0.6423 0.00000
31 1.0930 0.00000
32 1.2971 0.00000
33 1.5200 0.00000
34 1.6065 0.00000
35 1.6610 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2296 2.00000
2 -23.8360 2.00000
3 -23.4995 2.00000
4 -23.1519 2.00000
5 -14.5234 2.00000
6 -13.4406 2.00000
7 -13.1316 2.00000
8 -11.5171 2.00000
9 -10.4630 2.00000
10 -9.9798 2.00000
11 -9.3027 2.00000
12 -9.2530 2.00000
13 -9.0158 2.00000
14 -8.7857 2.00000
15 -8.3953 2.00000
16 -8.1597 2.00000
17 -7.8950 2.00000
18 -7.3108 2.00000
19 -7.1684 2.00000
20 -7.0209 2.00000
21 -6.9407 2.00000
22 -6.2451 2.00016
23 -6.0547 2.01224
24 -5.8090 2.00419
25 -5.8004 1.98454
26 -1.1447 -0.00000
27 0.1166 0.00000
28 0.5266 0.00000
29 0.5931 0.00000
30 0.6695 0.00000
31 0.9782 0.00000
32 1.0848 0.00000
33 1.3905 0.00000
34 1.5496 0.00000
35 1.6885 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2296 2.00000
2 -23.8358 2.00000
3 -23.4996 2.00000
4 -23.1520 2.00000
5 -14.5223 2.00000
6 -13.4423 2.00000
7 -13.1325 2.00000
8 -11.5154 2.00000
9 -10.4591 2.00000
10 -9.9785 2.00000
11 -9.3059 2.00000
12 -9.2621 2.00000
13 -9.0145 2.00000
14 -8.7863 2.00000
15 -8.3958 2.00000
16 -8.1624 2.00000
17 -7.8925 2.00000
18 -7.3103 2.00000
19 -7.1590 2.00000
20 -7.0147 2.00000
21 -6.9371 2.00000
22 -6.2407 2.00018
23 -6.0658 2.01007
24 -5.8196 2.02438
25 -5.7945 1.96906
26 -1.1375 -0.00000
27 0.0141 0.00000
28 0.4401 0.00000
29 0.5889 0.00000
30 0.9948 0.00000
31 1.0662 0.00000
32 1.1370 0.00000
33 1.2733 0.00000
34 1.4510 0.00000
35 1.6267 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2297 2.00000
2 -23.8359 2.00000
3 -23.4996 2.00000
4 -23.1519 2.00000
5 -14.5235 2.00000
6 -13.4405 2.00000
7 -13.1315 2.00000
8 -11.5170 2.00000
9 -10.4641 2.00000
10 -9.9790 2.00000
11 -9.3028 2.00000
12 -9.2520 2.00000
13 -9.0172 2.00000
14 -8.7866 2.00000
15 -8.3942 2.00000
16 -8.1604 2.00000
17 -7.8943 2.00000
18 -7.3106 2.00000
19 -7.1688 2.00000
20 -7.0203 2.00000
21 -6.9397 2.00000
22 -6.2451 2.00016
23 -6.0605 2.01105
24 -5.8034 1.99182
25 -5.7983 1.97913
26 -1.1525 -0.00000
27 0.0767 0.00000
28 0.4930 0.00000
29 0.5986 0.00000
30 0.7858 0.00000
31 0.9065 0.00000
32 1.2598 0.00000
33 1.3038 0.00000
34 1.6329 0.00000
35 1.7243 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2296 2.00000
2 -23.8359 2.00000
3 -23.4995 2.00000
4 -23.1519 2.00000
5 -14.5223 2.00000
6 -13.4423 2.00000
7 -13.1326 2.00000
8 -11.5155 2.00000
9 -10.4576 2.00000
10 -9.9792 2.00000
11 -9.3056 2.00000
12 -9.2631 2.00000
13 -9.0144 2.00000
14 -8.7853 2.00000
15 -8.3957 2.00000
16 -8.1623 2.00000
17 -7.8934 2.00000
18 -7.3100 2.00000
19 -7.1591 2.00000
20 -7.0151 2.00000
21 -6.9374 2.00000
22 -6.2410 2.00017
23 -6.0612 2.01091
24 -5.8219 2.02826
25 -5.7982 1.97895
26 -1.1302 -0.00000
27 0.1210 0.00000
28 0.5080 0.00000
29 0.6489 0.00000
30 0.8305 0.00000
31 0.9731 0.00000
32 1.1748 0.00000
33 1.2624 0.00000
34 1.3665 0.00000
35 1.5264 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -23.8359 2.00000
3 -23.4996 2.00000
4 -23.1519 2.00000
5 -14.5223 2.00000
6 -13.4422 2.00000
7 -13.1325 2.00000
8 -11.5154 2.00000
9 -10.4587 2.00000
10 -9.9785 2.00000
11 -9.3059 2.00000
12 -9.2621 2.00000
13 -9.0160 2.00000
14 -8.7862 2.00000
15 -8.3946 2.00000
16 -8.1632 2.00000
17 -7.8923 2.00000
18 -7.3099 2.00000
19 -7.1596 2.00000
20 -7.0146 2.00000
21 -6.9361 2.00000
22 -6.2411 2.00017
23 -6.0671 2.00983
24 -5.8174 2.02063
25 -5.7951 1.97086
26 -1.1384 -0.00000
27 0.0582 0.00000
28 0.5550 0.00000
29 0.6218 0.00000
30 0.9382 0.00000
31 0.9517 0.00000
32 1.1551 0.00000
33 1.2706 0.00000
34 1.3757 0.00000
35 1.5904 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2297 2.00000
2 -23.8358 2.00000
3 -23.4996 2.00000
4 -23.1519 2.00000
5 -14.5235 2.00000
6 -13.4406 2.00000
7 -13.1315 2.00000
8 -11.5172 2.00000
9 -10.4626 2.00000
10 -9.9798 2.00000
11 -9.3029 2.00000
12 -9.2527 2.00000
13 -9.0172 2.00000
14 -8.7853 2.00000
15 -8.3941 2.00000
16 -8.1604 2.00000
17 -7.8951 2.00000
18 -7.3105 2.00000
19 -7.1689 2.00000
20 -7.0207 2.00000
21 -6.9400 2.00000
22 -6.2454 2.00015
23 -6.0560 2.01195
24 -5.8097 2.00581
25 -5.7981 1.97868
26 -1.1450 -0.00000
27 0.1567 0.00000
28 0.5534 0.00000
29 0.5957 0.00000
30 0.7878 0.00000
31 0.9897 0.00000
32 1.1940 0.00000
33 1.2969 0.00000
34 1.4057 0.00000
35 1.5673 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2292 2.00000
2 -23.8355 2.00000
3 -23.4992 2.00000
4 -23.1515 2.00000
5 -14.5222 2.00000
6 -13.4421 2.00000
7 -13.1323 2.00000
8 -11.5152 2.00000
9 -10.4570 2.00000
10 -9.9789 2.00000
11 -9.3054 2.00000
12 -9.2627 2.00000
13 -9.0157 2.00000
14 -8.7848 2.00000
15 -8.3943 2.00000
16 -8.1627 2.00000
17 -7.8929 2.00000
18 -7.3092 2.00000
19 -7.1590 2.00000
20 -7.0143 2.00000
21 -6.9362 2.00000
22 -6.2407 2.00018
23 -6.0622 2.01072
24 -5.8195 2.02426
25 -5.7979 1.97811
26 -1.1322 -0.00000
27 0.1479 0.00000
28 0.5514 0.00000
29 0.6763 0.00000
30 0.9004 0.00000
31 1.0276 0.00000
32 1.2157 0.00000
33 1.2496 0.00000
34 1.3007 0.00000
35 1.5860 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
13.652 -16.726 -0.050 -0.022 0.007 0.062 0.028 -0.009
-16.726 20.521 0.063 0.028 -0.009 -0.080 -0.036 0.011
-0.050 0.063 -10.223 0.013 -0.037 12.624 -0.017 0.050
-0.022 0.028 0.013 -10.223 0.061 -0.017 12.623 -0.082
0.007 -0.009 -0.037 0.061 -10.306 0.050 -0.082 12.734
0.062 -0.080 12.624 -0.017 0.050 -15.507 0.023 -0.067
0.028 -0.036 -0.017 12.623 -0.082 0.023 -15.506 0.110
-0.009 0.011 0.050 -0.082 12.734 -0.067 0.110 -15.655
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.171 0.076 -0.025 0.069 0.031 -0.010
0.568 0.140 0.162 0.071 -0.022 0.032 0.014 -0.004
0.171 0.162 2.273 -0.021 0.069 0.287 -0.017 0.051
0.076 0.071 -0.021 2.287 -0.120 -0.016 0.288 -0.084
-0.025 -0.022 0.069 -0.120 2.441 0.051 -0.084 0.401
0.069 0.032 0.287 -0.016 0.051 0.041 -0.005 0.014
0.031 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.010 -0.004 0.051 -0.084 0.401 0.014 -0.023 0.074
------------------------ 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 -45.28301 1288.73686 -183.41196 -91.83061 -95.01435 -697.52472
Hartree 720.60940 1684.45058 624.09874 -59.13655 -47.29489 -479.16501
E(xc) -203.82630 -202.80149 -203.95694 -0.15385 -0.35038 -0.67703
Local -1258.98103 -3522.83216 -1031.38772 147.43429 133.94244 1159.32631
n-local 13.37445 14.30493 17.66051 -0.55114 0.29026 1.22524
augment 7.87831 6.30689 7.62112 0.45550 0.28468 0.52050
Kinetic 754.86376 717.23230 760.01117 7.65574 6.62023 16.29378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8313494 -7.0690266 -1.8320180 3.8733729 -1.5220061 -0.0009216
in kB -6.1385012 -11.3258341 -2.9352177 6.2058303 -2.4385236 -0.0014765
external PRESSURE = -6.7998510 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.196E+03 0.660E+02 0.431E+02 -.217E+03 -.751E+02 -.274E+01 0.204E+02 0.905E+01 0.234E-04 -.321E-03 0.227E-04
-.804E+02 -.367E+02 0.145E+03 0.771E+02 0.367E+02 -.157E+03 0.301E+01 0.102E+00 0.121E+02 0.101E-03 0.297E-03 0.427E-06
0.488E+02 0.665E+02 -.158E+03 -.387E+02 -.705E+02 0.169E+03 -.982E+01 0.262E+01 -.111E+02 -.148E-03 0.144E-03 0.145E-03
0.631E+02 -.140E+03 -.203E+02 -.525E+02 0.142E+03 0.144E+02 -.102E+02 -.142E+01 0.501E+01 0.802E-04 0.500E-03 -.179E-03
0.118E+03 0.139E+03 -.247E+02 -.120E+03 -.142E+03 0.233E+02 0.228E+01 0.273E+01 0.148E+01 -.218E-03 -.448E-04 0.175E-03
-.169E+03 0.565E+02 0.471E+02 0.173E+03 -.598E+02 -.450E+02 -.359E+01 0.324E+01 -.190E+01 0.283E-03 -.138E-03 0.753E-05
0.113E+03 -.680E+02 -.146E+03 -.114E+03 0.673E+02 0.150E+03 0.156E+01 -.180E-01 -.282E+01 0.805E-04 0.166E-03 -.973E-04
-.329E+02 -.139E+03 0.611E+02 0.451E+02 0.142E+03 -.638E+02 -.123E+02 -.414E+01 0.281E+01 -.122E-03 0.422E-03 0.638E-04
0.104E+02 0.404E+02 -.293E+02 -.104E+02 -.427E+02 0.311E+02 0.274E-01 0.255E+01 -.182E+01 -.317E-04 -.540E-04 0.987E-05
0.456E+02 0.163E+02 0.263E+02 -.482E+02 -.164E+02 -.282E+02 0.246E+01 0.627E-01 0.198E+01 -.394E-04 -.245E-04 0.116E-04
-.321E+02 0.247E+02 0.352E+02 0.332E+02 -.257E+02 -.373E+02 -.139E+01 0.165E+01 0.213E+01 0.402E-04 -.394E-04 -.165E-04
-.452E+02 0.610E+01 -.277E+02 0.470E+02 -.578E+01 0.299E+02 -.201E+01 -.583E-01 -.231E+01 0.586E-04 -.583E-05 0.257E-04
0.517E+02 -.607E+01 -.168E+02 -.555E+02 0.619E+01 0.169E+02 0.325E+01 0.236E+00 -.337E+00 -.195E-04 0.756E-05 0.187E-04
-.614E+01 -.165E+02 -.516E+02 0.766E+01 0.175E+02 0.549E+02 -.126E+01 -.643E+00 -.300E+01 -.616E-06 0.286E-04 0.830E-05
0.121E+02 -.397E+02 0.254E+02 -.114E+02 0.407E+02 -.269E+02 0.404E+00 -.167E+01 0.913E+00 0.237E-04 0.698E-06 0.299E-04
-.143E+02 -.250E+02 0.422E+02 0.150E+02 0.261E+02 -.452E+02 -.783E+00 -.891E+00 0.292E+01 0.129E-05 0.552E-04 0.200E-05
-.388E+02 -.280E+02 -.237E+02 0.408E+02 0.292E+02 0.262E+02 -.191E+01 -.796E+00 -.255E+01 -.270E-04 0.464E-04 -.815E-06
0.294E+02 -.689E+02 0.351E+02 -.305E+02 0.715E+02 -.364E+02 0.925E+00 -.280E+01 0.181E+01 0.364E-04 -.802E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.321E+02 -.212E+02 -.144E+02 -.107E-13 0.142E-13 -.711E-14 -.321E+02 0.212E+02 0.144E+02 0.122E-03 0.960E-03 0.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69439 2.25853 4.83498 0.123504 0.154263 -0.056287
5.37143 4.75381 3.99686 -0.275281 0.099325 0.198650
3.32511 3.76168 6.60182 0.263320 -1.377003 -0.354010
3.41651 6.21974 5.71708 0.406269 0.208341 -0.943858
3.32583 2.34633 5.73831 -0.026671 0.289679 0.119207
5.94884 3.23345 4.38489 -0.126937 0.029554 0.160431
2.83091 5.27821 6.89494 -0.283253 -0.755031 0.809282
5.05211 6.40726 4.21221 -0.133452 -0.299164 0.097829
3.30805 1.14123 6.62773 0.003761 0.282178 0.040794
2.15976 2.32390 4.81333 -0.069508 0.033439 0.023631
6.63582 2.45338 3.28035 -0.335719 0.639362 0.029033
6.93047 3.29629 5.52350 -0.189558 0.267311 -0.125176
1.37246 5.21526 7.01323 -0.548922 0.349832 -0.222014
3.39335 5.59638 8.20621 0.258009 0.379920 0.366277
3.69266 7.71759 4.24424 1.041537 -0.660175 -0.595949
5.42224 6.84466 2.84097 -0.020998 0.153086 -0.035943
5.91632 6.80197 5.33663 0.115602 0.420430 -0.029275
3.30460 7.07550 5.04332 -0.201700 -0.215347 0.517378
-----------------------------------------------------------------------------------
total drift: -0.000830 -0.017771 -0.027827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.4213157786 eV
energy without entropy= -88.4481151143 energy(sigma->0) = -88.43024889
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.967 0.005 4.211
2 1.233 2.943 0.004 4.180
3 1.233 2.984 0.004 4.221
4 1.249 2.947 0.006 4.201
5 0.670 0.948 0.299 1.917
6 0.665 0.926 0.286 1.877
7 0.679 0.996 0.331 2.006
8 0.677 0.840 0.196 1.713
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.148 0.001 0.000 0.149
12 0.150 0.001 0.000 0.151
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.140 0.000 0.000 0.141
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.152
18 0.121 0.005 0.000 0.126
--------------------------------------------------
tot 9.12 15.56 1.13 25.81
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.059
User time (sec): 159.191
System time (sec): 0.868
Elapsed time (sec): 160.198
Maximum memory used (kb): 888948.
Average memory used (kb): N/A
Minor page faults: 159487
Major page faults: 0
Voluntary context switches: 3101