iterations/neb0_image08_iter35_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 22:05:55
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 0.471 0.219 0.488- 6 1.64 5 1.64
2 0.553 0.457 0.400- 8 1.63 6 1.64
3 0.332 0.357 0.671- 5 1.63 7 1.64
4 0.365 0.588 0.542- 7 1.63 8 1.66
5 0.334 0.222 0.579- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.601 0.306 0.443- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.297 0.518 0.672- 14 1.49 13 1.49 4 1.63 3 1.64
8 0.504 0.604 0.452- 16 1.49 17 1.50 2 1.63 4 1.66
9 0.335 0.107 0.671- 5 1.48
10 0.217 0.222 0.488- 5 1.48
11 0.662 0.238 0.327- 6 1.48
12 0.698 0.319 0.554- 6 1.48
13 0.149 0.533 0.674- 7 1.49
14 0.347 0.570 0.802- 7 1.49
15 0.332 0.837 0.413-
16 0.488 0.679 0.323- 8 1.49
17 0.605 0.673 0.539- 8 1.50
18 0.319 0.824 0.490-
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)
0.470644580 0.218522440 0.488417940
0.552548110 0.457180170 0.400449400
0.331733460 0.356941480 0.671450870
0.365173890 0.587718350 0.542087340
0.334211060 0.222489220 0.579156100
0.601058810 0.306038820 0.442962550
0.297116210 0.517713770 0.672272200
0.503752170 0.604359030 0.452018360
0.335448760 0.107043960 0.671162720
0.217119800 0.221588200 0.488068830
0.661768160 0.238032470 0.326986330
0.698001850 0.318866390 0.554388180
0.149093920 0.532922190 0.673839960
0.347019370 0.569977540 0.802274120
0.332452570 0.836894160 0.413229540
0.488186110 0.678998680 0.323449540
0.605479560 0.673312700 0.538767060
0.319277740 0.823918420 0.490076950
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)
0.47064458 0.21852244 0.48841794
0.55254811 0.45718017 0.40044940
0.33173346 0.35694148 0.67145087
0.36517389 0.58771835 0.54208734
0.33421106 0.22248922 0.57915610
0.60105881 0.30603882 0.44296255
0.29711621 0.51771377 0.67227220
0.50375217 0.60435903 0.45201836
0.33544876 0.10704396 0.67116272
0.21711980 0.22158820 0.48806883
0.66176816 0.23803247 0.32698633
0.69800185 0.31886639 0.55438818
0.14909392 0.53292219 0.67383996
0.34701937 0.56997754 0.80227412
0.33245257 0.83689416 0.41322954
0.48818611 0.67899868 0.32344954
0.60547956 0.67331270 0.53876706
0.31927774 0.82391842 0.49007695
position of ions in cartesian coordinates (Angst):
4.70644580 2.18522440 4.88417940
5.52548110 4.57180170 4.00449400
3.31733460 3.56941480 6.71450870
3.65173890 5.87718350 5.42087340
3.34211060 2.22489220 5.79156100
6.01058810 3.06038820 4.42962550
2.97116210 5.17713770 6.72272200
5.03752170 6.04359030 4.52018360
3.35448760 1.07043960 6.71162720
2.17119800 2.21588200 4.88068830
6.61768160 2.38032470 3.26986330
6.98001850 3.18866390 5.54388180
1.49093920 5.32922190 6.73839960
3.47019370 5.69977540 8.02274120
3.32452570 8.36894160 4.13229540
4.88186110 6.78998680 3.23449540
6.05479560 6.73312700 5.38767060
3.19277740 8.23918420 4.90076950
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4068 (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) : 0.3767762E+03 (-0.1428416E+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 = 1112.58445499
-Hartree energ DENC = -2902.34341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26444294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00949960
eigenvalues EBANDS = -266.46361798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.77618321 eV
energy without entropy = 376.76668361 energy(sigma->0) = 376.77301668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3729808E+03 (-0.3591479E+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 = 1112.58445499
-Hartree energ DENC = -2902.34341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26444294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00532097
eigenvalues EBANDS = -639.44023313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79538943 eV
energy without entropy = 3.79006846 energy(sigma->0) = 3.79361577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002109E+03 (-0.9988268E+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 = 1112.58445499
-Hartree energ DENC = -2902.34341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26444294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01474013
eigenvalues EBANDS = -739.66056041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41551869 eV
energy without entropy = -96.43025882 energy(sigma->0) = -96.42043206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4582744E+01 (-0.4571685E+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 = 1112.58445499
-Hartree energ DENC = -2902.34341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26444294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817939
eigenvalues EBANDS = -744.24674347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99826249 eV
energy without entropy = -101.01644187 energy(sigma->0) = -101.00432228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8976992E-01 (-0.8973476E-01)
number of electron 50.0000110 magnetization
augmentation part 2.7013189 magnetization
Broyden mixing:
rms(total) = 0.22798E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -2902.34341433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26444294
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784410
eigenvalues EBANDS = -744.33617810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08803240 eV
energy without entropy = -101.10587650 energy(sigma->0) = -101.09398044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8643126E+01 (-0.3069838E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1348442 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
1.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3004.33595493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05749871
PAW double counting = 3178.49938492 -3116.90018704
entropy T*S EENTRO = 0.01938684
eigenvalues EBANDS = -639.00464087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44490620 eV
energy without entropy = -92.46429303 energy(sigma->0) = -92.45136848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8606732E+00 (-0.1668017E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0470005 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.1182 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3031.35832610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24155557
PAW double counting = 4928.83898493 -4867.37686958
entropy T*S EENTRO = 0.01721081
eigenvalues EBANDS = -613.16639484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58423303 eV
energy without entropy = -91.60144384 energy(sigma->0) = -91.58996997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3749764E+00 (-0.5380600E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0667673 magnetization
Broyden mixing:
rms(total) = 0.16215E+00 rms(broyden)= 0.16214E+00
rms(prec ) = 0.22167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1969 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3047.11436831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52895169
PAW double counting = 5712.99086516 -5651.54045333
entropy T*S EENTRO = 0.01570661
eigenvalues EBANDS = -598.30956466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20925666 eV
energy without entropy = -91.22496327 energy(sigma->0) = -91.21449219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8273030E-01 (-0.1300141E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0693869 magnetization
Broyden mixing:
rms(total) = 0.41956E-01 rms(broyden)= 0.41933E-01
rms(prec ) = 0.86056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
2.4269 1.1012 1.1012 1.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3062.91084146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51942006
PAW double counting = 6026.41840098 -5965.02149614
entropy T*S EENTRO = 0.01569975
eigenvalues EBANDS = -583.36731574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12652636 eV
energy without entropy = -91.14222612 energy(sigma->0) = -91.13175961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9198036E-02 (-0.4473700E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0588259 magnetization
Broyden mixing:
rms(total) = 0.30332E-01 rms(broyden)= 0.30320E-01
rms(prec ) = 0.53894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
2.4580 2.4580 0.9465 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3072.75053338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90339724
PAW double counting = 6047.46375233 -5986.08269823
entropy T*S EENTRO = 0.01607965
eigenvalues EBANDS = -573.88693212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11732832 eV
energy without entropy = -91.13340797 energy(sigma->0) = -91.12268821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4326477E-02 (-0.1173308E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0655014 magnetization
Broyden mixing:
rms(total) = 0.13335E-01 rms(broyden)= 0.13327E-01
rms(prec ) = 0.29807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6175
2.7071 2.2629 1.4622 0.9424 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3074.19509316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82129442
PAW double counting = 5967.18599819 -5905.75878287
entropy T*S EENTRO = 0.01600657
eigenvalues EBANDS = -572.41068414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12165480 eV
energy without entropy = -91.13766137 energy(sigma->0) = -91.12699032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2838136E-02 (-0.2456093E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0661655 magnetization
Broyden mixing:
rms(total) = 0.11440E-01 rms(broyden)= 0.11439E-01
rms(prec ) = 0.20555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7560
3.4836 2.5451 1.9485 0.9604 1.0394 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3076.95187559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90794706
PAW double counting = 5979.14433842 -5917.71336419
entropy T*S EENTRO = 0.01598104
eigenvalues EBANDS = -569.74712586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12449294 eV
energy without entropy = -91.14047398 energy(sigma->0) = -91.12981995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4136704E-02 (-0.1986171E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0633045 magnetization
Broyden mixing:
rms(total) = 0.46647E-02 rms(broyden)= 0.46602E-02
rms(prec ) = 0.92839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
4.0428 2.4977 2.1742 0.9473 1.1408 1.1408 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3078.96939130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93890749
PAW double counting = 5982.81627773 -5921.38634198
entropy T*S EENTRO = 0.01600311
eigenvalues EBANDS = -567.76369088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12862964 eV
energy without entropy = -91.14463275 energy(sigma->0) = -91.13396401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2574345E-02 (-0.3769728E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0636536 magnetization
Broyden mixing:
rms(total) = 0.27441E-02 rms(broyden)= 0.27433E-02
rms(prec ) = 0.56441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
5.6897 2.7137 2.4752 1.4528 0.9252 1.1361 1.1361 1.1334 1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.42883382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94083554
PAW double counting = 5985.11252902 -5923.68155885
entropy T*S EENTRO = 0.01598731
eigenvalues EBANDS = -567.30976938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13120399 eV
energy without entropy = -91.14719129 energy(sigma->0) = -91.13653309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2569559E-02 (-0.2894257E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0631935 magnetization
Broyden mixing:
rms(total) = 0.28145E-02 rms(broyden)= 0.28139E-02
rms(prec ) = 0.40313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
5.9870 2.7173 2.3690 1.7672 1.1360 1.1360 1.0962 1.0962 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.77021462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94478105
PAW double counting = 5987.92222088 -5926.49415901
entropy T*S EENTRO = 0.01598097
eigenvalues EBANDS = -566.97198900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13377355 eV
energy without entropy = -91.14975452 energy(sigma->0) = -91.13910054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8662521E-03 (-0.1091331E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0638523 magnetization
Broyden mixing:
rms(total) = 0.78970E-03 rms(broyden)= 0.78843E-03
rms(prec ) = 0.17848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
6.9758 3.2794 2.5301 2.0836 1.1280 1.1280 1.3440 1.1541 1.1541 0.9393
0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.63285304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93297726
PAW double counting = 5982.14417051 -5920.71386791
entropy T*S EENTRO = 0.01597208
eigenvalues EBANDS = -567.10064489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13463980 eV
energy without entropy = -91.15061188 energy(sigma->0) = -91.13996383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.6974265E-03 (-0.7398320E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0640174 magnetization
Broyden mixing:
rms(total) = 0.11898E-02 rms(broyden)= 0.11896E-02
rms(prec ) = 0.15391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0625
7.2331 3.5857 2.4587 2.4587 1.6747 1.1252 1.1252 1.1127 1.1127 0.9853
0.9853 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.58522049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92969590
PAW double counting = 5982.05969192 -5920.62907354
entropy T*S EENTRO = 0.01596293
eigenvalues EBANDS = -567.14600014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13533723 eV
energy without entropy = -91.15130016 energy(sigma->0) = -91.14065820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1803256E-03 (-0.1748952E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0639498 magnetization
Broyden mixing:
rms(total) = 0.70922E-03 rms(broyden)= 0.70913E-03
rms(prec ) = 0.90454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1263
7.5818 4.3143 2.6419 2.5488 1.8010 1.1161 1.1161 1.1755 1.1755 1.2448
1.0519 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.56618990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92931034
PAW double counting = 5982.17146624 -5920.74081613
entropy T*S EENTRO = 0.01596521
eigenvalues EBANDS = -567.16485949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13551755 eV
energy without entropy = -91.15148276 energy(sigma->0) = -91.14083929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.6849585E-04 (-0.1506552E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0637284 magnetization
Broyden mixing:
rms(total) = 0.39266E-03 rms(broyden)= 0.39228E-03
rms(prec ) = 0.50846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0538
7.6502 4.4353 2.7037 2.3678 1.7790 1.1359 1.1359 1.3904 1.1736 1.1736
1.0047 1.0047 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.59931219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93163492
PAW double counting = 5983.49415857 -5922.06393994
entropy T*S EENTRO = 0.01596890
eigenvalues EBANDS = -567.13370250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13558605 eV
energy without entropy = -91.15155495 energy(sigma->0) = -91.14090902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9086591E-05 (-0.3059582E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0637284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1112.58445499
-Hartree energ DENC = -3079.60431485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93189775
PAW double counting = 5983.65560435 -5922.22545869
entropy T*S EENTRO = 0.01596835
eigenvalues EBANDS = -567.12889823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13559513 eV
energy without entropy = -91.15156349 energy(sigma->0) = -91.14091792
--------------------------------------------------------------------------------------------------------
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 -79.6598 2 -79.7147 3 -79.6701 4 -79.8600 5 -93.0443
6 -93.0886 7 -93.1321 8 -93.2606 9 -39.6631 10 -39.6684
11 -39.7404 12 -39.6626 13 -39.6362 14 -39.6224 15 -40.1974
16 -39.6848 17 -39.6750 18 -40.2236
E-fermi : -5.7447 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3989 2.00000
2 -23.8708 2.00000
3 -23.8076 2.00000
4 -23.2589 2.00000
5 -14.3075 2.00000
6 -13.0678 2.00000
7 -13.0397 2.00000
8 -11.0524 2.00000
9 -10.3699 2.00000
10 -9.7635 2.00000
11 -9.5409 2.00000
12 -9.2497 2.00000
13 -9.2036 2.00000
14 -8.9253 2.00000
15 -8.6751 2.00000
16 -8.4693 2.00000
17 -8.1159 2.00000
18 -7.6948 2.00000
19 -7.5911 2.00000
20 -7.1552 2.00000
21 -6.9028 2.00000
22 -6.7878 2.00000
23 -6.2190 2.00404
24 -6.1759 2.00936
25 -5.9059 1.98302
26 0.1944 0.00000
27 0.3620 0.00000
28 0.4782 0.00000
29 0.6259 0.00000
30 0.7341 0.00000
31 1.3154 0.00000
32 1.3615 0.00000
33 1.4733 0.00000
34 1.5359 0.00000
35 1.7483 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3993 2.00000
2 -23.8712 2.00000
3 -23.8082 2.00000
4 -23.2594 2.00000
5 -14.3077 2.00000
6 -13.0682 2.00000
7 -13.0399 2.00000
8 -11.0530 2.00000
9 -10.3685 2.00000
10 -9.7652 2.00000
11 -9.5408 2.00000
12 -9.2510 2.00000
13 -9.2042 2.00000
14 -8.9254 2.00000
15 -8.6753 2.00000
16 -8.4700 2.00000
17 -8.1164 2.00000
18 -7.6957 2.00000
19 -7.5920 2.00000
20 -7.1565 2.00000
21 -6.9039 2.00000
22 -6.7890 2.00000
23 -6.2183 2.00409
24 -6.1725 2.00995
25 -5.9134 2.00060
26 0.3046 0.00000
27 0.3691 0.00000
28 0.5506 0.00000
29 0.6596 0.00000
30 0.7148 0.00000
31 0.9508 0.00000
32 1.3574 0.00000
33 1.4515 0.00000
34 1.6950 0.00000
35 1.7468 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3993 2.00000
2 -23.8714 2.00000
3 -23.8080 2.00000
4 -23.2594 2.00000
5 -14.3070 2.00000
6 -13.0702 2.00000
7 -13.0400 2.00000
8 -11.0513 2.00000
9 -10.3495 2.00000
10 -9.7558 2.00000
11 -9.5858 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
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band No. band energies occupation
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band No. band energies occupation
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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
13.674 -16.755 -0.043 -0.022 0.002 0.055 0.027 -0.002
-16.755 20.558 0.055 0.028 -0.002 -0.070 -0.035 0.003
-0.043 0.055 -10.241 0.012 -0.038 12.649 -0.016 0.051
-0.022 0.028 0.012 -10.246 0.063 -0.016 12.656 -0.084
0.002 -0.002 -0.038 0.063 -10.338 0.051 -0.084 12.778
0.055 -0.070 12.649 -0.016 0.051 -15.542 0.022 -0.068
0.027 -0.035 -0.016 12.656 -0.084 0.022 -15.551 0.113
-0.002 0.003 0.051 -0.084 12.778 -0.068 0.113 -15.716
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.155 0.074 -0.008 0.063 0.030 -0.003
0.579 0.142 0.141 0.070 -0.006 0.028 0.014 -0.001
0.155 0.141 2.277 -0.027 0.075 0.282 -0.017 0.052
0.074 0.070 -0.027 2.303 -0.127 -0.017 0.292 -0.086
-0.008 -0.006 0.075 -0.127 2.466 0.052 -0.086 0.413
0.063 0.028 0.282 -0.017 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.292 -0.086 -0.005 0.043 -0.024
-0.003 -0.001 0.052 -0.086 0.413 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 63.37080 1266.41861 -217.20707 -79.48203 -46.16768 -734.70714
Hartree 779.67733 1714.42843 585.47676 -60.35645 -37.24661 -476.90721
E(xc) -204.73488 -204.14198 -204.81116 -0.09987 -0.06182 -0.58805
Local -1423.74058 -3541.99857 -952.84917 138.49398 81.98007 1188.61068
n-local 15.08731 14.71839 15.98568 0.57568 0.64033 -0.58386
augment 7.64804 7.05306 7.80232 -0.01260 -0.06011 0.80435
Kinetic 752.62951 735.79217 754.26774 0.14851 0.82704 23.95677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5294132 -0.1968270 -3.8018536 -0.7327852 -0.0887833 0.5855375
in kB -4.0525685 -0.3153518 -6.0912437 -1.1740519 -0.1422466 0.9381349
external PRESSURE = -3.4863880 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.197E+03 0.650E+02 0.359E+02 -.214E+03 -.740E+02 -.767E+00 0.176E+02 0.894E+01 -.309E-04 -.138E-02 -.473E-03
-.113E+03 -.404E+02 0.172E+03 0.113E+03 0.407E+02 -.191E+03 0.321E+00 -.475E+00 0.193E+02 -.200E-03 -.759E-04 -.239E-03
0.663E+02 0.592E+02 -.192E+03 -.601E+02 -.635E+02 0.211E+03 -.618E+01 0.462E+01 -.183E+02 0.462E-03 -.268E-03 0.972E-03
0.971E+02 -.158E+03 0.170E+02 -.109E+03 0.168E+03 -.264E+02 0.124E+02 -.101E+02 0.892E+01 -.552E-03 0.711E-03 -.109E-03
0.119E+03 0.145E+03 -.184E+02 -.121E+03 -.147E+03 0.188E+02 0.242E+01 0.155E+01 -.450E+00 0.871E-03 0.365E-03 0.251E-04
-.175E+03 0.750E+02 0.411E+02 0.178E+03 -.760E+02 -.406E+02 -.315E+01 0.109E+01 -.458E+00 -.784E-03 -.103E-02 0.351E-03
0.111E+03 -.882E+02 -.136E+03 -.113E+03 0.887E+02 0.139E+03 0.174E+01 -.972E+00 -.258E+01 0.564E-03 -.173E-03 -.561E-03
-.788E+02 -.156E+03 0.538E+02 0.821E+02 0.158E+03 -.553E+02 -.332E+01 -.192E+01 0.153E+01 -.953E-03 0.505E-03 0.699E-03
0.956E+01 0.415E+02 -.314E+02 -.954E+01 -.442E+02 0.335E+02 -.372E-01 0.253E+01 -.204E+01 -.145E-05 -.117E-03 0.227E-04
0.466E+02 0.161E+02 0.260E+02 -.492E+02 -.161E+02 -.280E+02 0.251E+01 0.235E-01 0.196E+01 -.106E-04 -.416E-04 -.586E-05
-.317E+02 0.253E+02 0.385E+02 0.331E+02 -.269E+02 -.413E+02 -.135E+01 0.153E+01 0.256E+01 0.305E-04 -.149E-03 -.136E-03
-.465E+02 0.602E+01 -.287E+02 0.487E+02 -.579E+01 0.312E+02 -.209E+01 -.281E+00 -.239E+01 0.429E-04 -.669E-05 0.137E-03
0.513E+02 -.129E+02 -.129E+02 -.545E+02 0.133E+02 0.127E+02 0.316E+01 -.293E+00 -.112E+00 -.667E-04 0.155E-04 0.918E-04
-.407E+01 -.228E+02 -.494E+02 0.531E+01 0.240E+02 0.521E+02 -.101E+01 -.108E+01 -.282E+01 0.224E-04 0.757E-04 0.485E-04
0.777E+01 -.174E+02 0.304E+02 -.729E+01 0.181E+02 -.336E+02 -.726E+00 -.741E+00 0.442E+01 0.114E-03 0.416E-04 0.316E-04
-.310E+01 -.315E+02 0.437E+02 0.255E+01 0.330E+02 -.461E+02 0.239E+00 -.153E+01 0.276E+01 -.939E-05 0.154E-03 -.615E-04
-.394E+02 -.322E+02 -.195E+02 0.413E+02 0.334E+02 0.212E+02 -.207E+01 -.144E+01 -.176E+01 -.579E-04 0.886E-04 0.940E-04
0.158E+02 -.163E+02 -.135E+02 -.165E+02 0.158E+02 0.167E+02 0.795E+00 0.771E+00 -.442E+01 0.105E-03 -.437E-05 0.114E-03
-----------------------------------------------------------------------------------------------
-.283E+01 -.108E+02 -.150E+02 -.178E-13 0.782E-13 0.782E-13 0.284E+01 0.108E+02 0.150E+02 -.454E-03 -.129E-02 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70645 2.18522 4.88418 0.013229 -0.225262 -0.007428
5.52548 4.57180 4.00449 0.245570 -0.187818 -0.010555
3.31733 3.56941 6.71451 -0.022846 0.227109 0.229636
3.65174 5.87718 5.42087 0.337007 0.339585 -0.491881
3.34211 2.22489 5.79156 0.033910 -0.191201 -0.060725
6.01059 3.06039 4.42963 -0.032637 0.106290 0.027799
2.97116 5.17714 6.72272 -0.313948 -0.412756 0.605955
5.03752 6.04359 4.52018 0.029401 0.225416 -0.003204
3.35449 1.07044 6.71163 -0.020312 -0.176992 0.052871
2.17120 2.21588 4.88069 -0.093649 -0.035073 -0.074235
6.61768 2.38032 3.26986 0.037918 -0.003487 -0.171456
6.98002 3.18866 5.54388 0.079937 -0.047910 0.154900
1.49094 5.32922 6.73840 -0.003009 0.127916 -0.317232
3.47019 5.69978 8.02274 0.238035 0.135597 -0.117716
3.32453 8.36894 4.13230 -0.241763 -0.032085 1.153838
4.88186 6.78999 3.23450 -0.309995 0.029085 0.305613
6.05480 6.73313 5.38767 -0.114515 -0.208217 -0.088605
3.19278 8.23918 4.90077 0.137666 0.329804 -1.187575
-----------------------------------------------------------------------------------
total drift: 0.005913 0.007599 -0.019093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1355951335 eV
energy without entropy= -91.1515634871 energy(sigma->0) = -91.14091792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.221
2 1.237 2.978 0.005 4.220
3 1.237 2.979 0.005 4.221
4 1.235 2.976 0.005 4.216
5 0.675 0.970 0.315 1.960
6 0.674 0.967 0.311 1.952
7 0.672 0.965 0.313 1.951
8 0.670 0.945 0.300 1.916
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.150 0.001 0.000 0.151
--------------------------------------------------
tot 9.15 15.77 1.26 26.18
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 147.857
User time (sec): 147.121
System time (sec): 0.736
Elapsed time (sec): 148.021
Maximum memory used (kb): 890556.
Average memory used (kb): N/A
Minor page faults: 143176
Major page faults: 0
Voluntary context switches: 2138