iterations/neb0_image09_iter41_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 22:22:56
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 0.472 0.213 0.494- 5 1.64 6 1.64
2 0.559 0.451 0.402- 6 1.64 8 1.65
3 0.330 0.356 0.674- 7 1.64 5 1.65
4 0.368 0.586 0.538- 8 1.65 7 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.50 2 1.65 4 1.65
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.326- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.537 0.658- 7 1.49
14 0.349 0.576 0.795- 7 1.49
15 0.323 0.878 0.414- 18 0.74
16 0.480 0.676 0.327- 8 1.48
17 0.610 0.665 0.537- 8 1.50
18 0.307 0.853 0.481- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471682770 0.212720500 0.494443330
0.559192460 0.451022840 0.401974500
0.329522220 0.355527120 0.674292010
0.367832970 0.585915850 0.537583570
0.336046710 0.216399640 0.586442880
0.602695800 0.298751310 0.444978010
0.296141390 0.515918800 0.669283530
0.507008390 0.599234520 0.450750730
0.341429640 0.104175950 0.682757510
0.217921640 0.208547650 0.496427850
0.658397460 0.230730780 0.325763790
0.702490940 0.308161300 0.555035080
0.149434140 0.537250210 0.658186000
0.348779990 0.575734440 0.794881820
0.323256630 0.878097540 0.413580870
0.480288300 0.675743990 0.326810030
0.610485160 0.665249300 0.536618750
0.307479580 0.853336190 0.481247730
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)
0.47168277 0.21272050 0.49444333
0.55919246 0.45102284 0.40197450
0.32952222 0.35552712 0.67429201
0.36783297 0.58591585 0.53758357
0.33604671 0.21639964 0.58644288
0.60269580 0.29875131 0.44497801
0.29614139 0.51591880 0.66928353
0.50700839 0.59923452 0.45075073
0.34142964 0.10417595 0.68275751
0.21792164 0.20854765 0.49642785
0.65839746 0.23073078 0.32576379
0.70249094 0.30816130 0.55503508
0.14943414 0.53725021 0.65818600
0.34877999 0.57573444 0.79488182
0.32325663 0.87809754 0.41358087
0.48028830 0.67574399 0.32681003
0.61048516 0.66524930 0.53661875
0.30747958 0.85333619 0.48124773
position of ions in cartesian coordinates (Angst):
4.71682770 2.12720500 4.94443330
5.59192460 4.51022840 4.01974500
3.29522220 3.55527120 6.74292010
3.67832970 5.85915850 5.37583570
3.36046710 2.16399640 5.86442880
6.02695800 2.98751310 4.44978010
2.96141390 5.15918800 6.69283530
5.07008390 5.99234520 4.50750730
3.41429640 1.04175950 6.82757510
2.17921640 2.08547650 4.96427850
6.58397460 2.30730780 3.25763790
7.02490940 3.08161300 5.55035080
1.49434140 5.37250210 6.58186000
3.48779990 5.75734440 7.94881820
3.23256630 8.78097540 4.13580870
4.80288300 6.75743990 3.26810030
6.10485160 6.65249300 5.36618750
3.07479580 8.53336190 4.81247730
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4057 (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) : 0.3747600E+03 (-0.1428324E+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 = 1080.24096257
-Hartree energ DENC = -2871.32919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09619540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01590252
eigenvalues EBANDS = -266.98868373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.76000111 eV
energy without entropy = 374.74409859 energy(sigma->0) = 374.75470027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722282E+03 (-0.3597951E+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 = 1080.24096257
-Hartree energ DENC = -2871.32919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09619540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466740
eigenvalues EBANDS = -639.20562595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53182377 eV
energy without entropy = 2.52715637 energy(sigma->0) = 2.53026797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9950094E+02 (-0.9917067E+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 = 1080.24096257
-Hartree energ DENC = -2871.32919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09619540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428217
eigenvalues EBANDS = -738.71617991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.96911542 eV
energy without entropy = -96.98339759 energy(sigma->0) = -96.97387614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4295805E+01 (-0.4286950E+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 = 1080.24096257
-Hartree energ DENC = -2871.32919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09619540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820733
eigenvalues EBANDS = -743.01590989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26492024 eV
energy without entropy = -101.28312757 energy(sigma->0) = -101.27098935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8345075E-01 (-0.8341312E-01)
number of electron 49.9999981 magnetization
augmentation part 2.6998899 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27760E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -2871.32919364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09619540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788602
eigenvalues EBANDS = -743.09903932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34837099 eV
energy without entropy = -101.36625700 energy(sigma->0) = -101.35433299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8677012E+01 (-0.3089634E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1309177 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11922E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -2973.36285636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93658289
PAW double counting = 3156.53971839 -3094.93103611
entropy T*S EENTRO = 0.01686694
eigenvalues EBANDS = -637.74674816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67135865 eV
energy without entropy = -92.68822559 energy(sigma->0) = -92.67698096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8790514E+00 (-0.1716737E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0452507 magnetization
Broyden mixing:
rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1100 1.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -2999.84176577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12349166
PAW double counting = 4874.63018614 -4813.14630208
entropy T*S EENTRO = 0.01508474
eigenvalues EBANDS = -612.44911574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79230728 eV
energy without entropy = -91.80739202 energy(sigma->0) = -91.79733553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790546E+00 (-0.5423092E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0638144 magnetization
Broyden mixing:
rms(total) = 0.16338E+00 rms(broyden)= 0.16336E+00
rms(prec ) = 0.22281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1970 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3015.61687070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43360143
PAW double counting = 5643.55706061 -5582.08627912
entropy T*S EENTRO = 0.01400318
eigenvalues EBANDS = -597.59088181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41325264 eV
energy without entropy = -91.42725583 energy(sigma->0) = -91.41792037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8274480E-01 (-0.1327367E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0662269 magnetization
Broyden mixing:
rms(total) = 0.42645E-01 rms(broyden)= 0.42623E-01
rms(prec ) = 0.86169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
2.4410 1.0966 1.0966 1.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3031.44667117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43837392
PAW double counting = 5945.81943147 -5884.40097954
entropy T*S EENTRO = 0.01395608
eigenvalues EBANDS = -582.63073237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33050784 eV
energy without entropy = -91.34446392 energy(sigma->0) = -91.33515987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8826407E-02 (-0.4637011E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0554555 magnetization
Broyden mixing:
rms(total) = 0.30502E-01 rms(broyden)= 0.30490E-01
rms(prec ) = 0.53560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.4890 2.4890 0.9574 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3041.51762703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82904164
PAW double counting = 5956.45712954 -5895.05371766
entropy T*S EENTRO = 0.01424637
eigenvalues EBANDS = -572.92686805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32168143 eV
energy without entropy = -91.33592780 energy(sigma->0) = -91.32643022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4587979E-02 (-0.1429242E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0633938 magnetization
Broyden mixing:
rms(total) = 0.15291E-01 rms(broyden)= 0.15282E-01
rms(prec ) = 0.30624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
2.7627 2.1164 1.7000 0.9518 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3042.62235745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72697992
PAW double counting = 5874.59568752 -5813.14278900
entropy T*S EENTRO = 0.01417932
eigenvalues EBANDS = -571.77408349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32626941 eV
energy without entropy = -91.34044873 energy(sigma->0) = -91.33099585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2644843E-02 (-0.2727905E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0633301 magnetization
Broyden mixing:
rms(total) = 0.11297E-01 rms(broyden)= 0.11296E-01
rms(prec ) = 0.19943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
3.6869 2.5260 2.0592 1.1561 1.1561 0.9633 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3045.56915195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82745518
PAW double counting = 5892.63856148 -5831.18520768
entropy T*S EENTRO = 0.01414781
eigenvalues EBANDS = -568.93083287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32891425 eV
energy without entropy = -91.34306206 energy(sigma->0) = -91.33363019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4008058E-02 (-0.2258675E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0600919 magnetization
Broyden mixing:
rms(total) = 0.48469E-02 rms(broyden)= 0.48415E-02
rms(prec ) = 0.91539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
4.0983 2.5006 2.1768 1.2765 0.9633 1.0806 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3047.52345325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85712342
PAW double counting = 5897.14261705 -5835.69124125
entropy T*S EENTRO = 0.01417943
eigenvalues EBANDS = -567.00826148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33292231 eV
energy without entropy = -91.34710174 energy(sigma->0) = -91.33764879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3156577E-02 (-0.6021021E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0609734 magnetization
Broyden mixing:
rms(total) = 0.27227E-02 rms(broyden)= 0.27210E-02
rms(prec ) = 0.52280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
5.6252 2.6756 2.3969 1.5850 0.9247 1.0745 1.0745 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3047.83645130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85028298
PAW double counting = 5898.06786081 -5836.61477762
entropy T*S EENTRO = 0.01420669
eigenvalues EBANDS = -566.69331423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33607889 eV
energy without entropy = -91.35028558 energy(sigma->0) = -91.34081445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1728726E-02 (-0.2080950E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0603361 magnetization
Broyden mixing:
rms(total) = 0.27078E-02 rms(broyden)= 0.27071E-02
rms(prec ) = 0.40641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
5.9382 2.7032 2.3018 1.8904 0.9604 0.9604 1.1269 1.1269 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3048.15136817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85714611
PAW double counting = 5901.20859371 -5839.75843306
entropy T*S EENTRO = 0.01420307
eigenvalues EBANDS = -566.38406305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33780761 eV
energy without entropy = -91.35201069 energy(sigma->0) = -91.34254197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1109511E-02 (-0.1942569E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0609980 magnetization
Broyden mixing:
rms(total) = 0.12207E-02 rms(broyden)= 0.12189E-02
rms(prec ) = 0.20928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
6.9150 3.2392 2.5222 2.0503 1.3206 1.1419 1.1419 0.9448 0.9448 1.0213
1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3048.02030949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84528785
PAW double counting = 5895.90249007 -5834.45001970
entropy T*S EENTRO = 0.01418031
eigenvalues EBANDS = -566.50665992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33891713 eV
energy without entropy = -91.35309743 energy(sigma->0) = -91.34364389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5294238E-03 (-0.4714032E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0609701 magnetization
Broyden mixing:
rms(total) = 0.13506E-02 rms(broyden)= 0.13505E-02
rms(prec ) = 0.17726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.0101 3.3618 2.4916 2.2232 1.5903 1.1250 1.1250 0.9148 0.9588 0.9588
0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3048.01381392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84454067
PAW double counting = 5896.36157735 -5834.90938823
entropy T*S EENTRO = 0.01418115
eigenvalues EBANDS = -566.51265734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33944655 eV
energy without entropy = -91.35362770 energy(sigma->0) = -91.34417360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1817781E-03 (-0.2686283E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0609704 magnetization
Broyden mixing:
rms(total) = 0.81371E-03 rms(broyden)= 0.81328E-03
rms(prec ) = 0.10572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0949
7.3940 4.1988 2.5958 2.5958 1.6691 1.4727 1.0446 1.0446 1.1687 1.1687
0.9933 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3047.98269231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84325287
PAW double counting = 5895.73968861 -5834.28716672
entropy T*S EENTRO = 0.01418854
eigenvalues EBANDS = -566.54301309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33962833 eV
energy without entropy = -91.35381687 energy(sigma->0) = -91.34435784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1280917E-03 (-0.2235413E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0607844 magnetization
Broyden mixing:
rms(total) = 0.51093E-03 rms(broyden)= 0.51056E-03
rms(prec ) = 0.64673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0300
7.6353 4.4073 2.6692 2.4015 1.8732 1.0465 1.0465 1.1635 1.1635 1.2506
1.0395 0.9959 0.9029 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3047.99160849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84440827
PAW double counting = 5896.64338993 -5835.19123153
entropy T*S EENTRO = 0.01419447
eigenvalues EBANDS = -566.53502284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33975642 eV
energy without entropy = -91.35395089 energy(sigma->0) = -91.34448791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9013490E-05 (-0.3192817E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0607844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.24096257
-Hartree energ DENC = -3048.00447887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84523469
PAW double counting = 5896.98459105 -5835.53256323
entropy T*S EENTRO = 0.01419189
eigenvalues EBANDS = -566.52285474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33976543 eV
energy without entropy = -91.35395733 energy(sigma->0) = -91.34449606
--------------------------------------------------------------------------------------------------------
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 -79.6908 2 -79.6851 3 -79.7550 4 -79.7057 5 -93.1392
6 -93.1151 7 -93.1758 8 -93.1412 9 -39.7066 10 -39.6929
11 -39.6927 12 -39.6432 13 -39.7127 14 -39.6903 15 -40.4747
16 -39.6884 17 -39.6382 18 -40.4843
E-fermi : -5.7278 XC(G=0): -2.5878 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7990 2.00000
3 -23.7767 2.00000
4 -23.2343 2.00000
5 -14.2728 2.00000
6 -13.0514 2.00000
7 -13.0232 2.00000
8 -11.0349 2.00000
9 -10.3068 2.00000
10 -9.6781 2.00000
11 -9.4281 2.00000
12 -9.2159 2.00000
13 -9.1740 2.00000
14 -8.9965 2.00000
15 -8.7852 2.00000
16 -8.4803 2.00000
17 -8.1378 2.00000
18 -7.7022 2.00000
19 -7.5909 2.00000
20 -7.1456 2.00000
21 -6.9510 2.00000
22 -6.8258 2.00000
23 -6.2404 2.00174
24 -6.1844 2.00577
25 -5.8905 1.98706
26 0.1934 0.00000
27 0.4096 0.00000
28 0.4906 0.00000
29 0.6082 0.00000
30 0.7509 0.00000
31 1.3018 0.00000
32 1.4292 0.00000
33 1.5059 0.00000
34 1.5426 0.00000
35 1.7835 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 2.00000
2 -23.7995 2.00000
3 -23.7771 2.00000
4 -23.2348 2.00000
5 -14.2730 2.00000
6 -13.0516 2.00000
7 -13.0237 2.00000
8 -11.0354 2.00000
9 -10.3052 2.00000
10 -9.6803 2.00000
11 -9.4279 2.00000
12 -9.2170 2.00000
13 -9.1749 2.00000
14 -8.9969 2.00000
15 -8.7851 2.00000
16 -8.4808 2.00000
17 -8.1384 2.00000
18 -7.7029 2.00000
19 -7.5919 2.00000
20 -7.1470 2.00000
21 -6.9521 2.00000
22 -6.8269 2.00000
23 -6.2373 2.00187
24 -6.1842 2.00580
25 -5.8979 2.00385
26 0.3242 0.00000
27 0.3478 0.00000
28 0.6011 0.00000
29 0.6727 0.00000
30 0.7241 0.00000
31 0.9282 0.00000
32 1.4511 0.00000
33 1.4840 0.00000
34 1.6857 0.00000
35 1.7345 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.7995 2.00000
3 -23.7773 2.00000
4 -23.2347 2.00000
5 -14.2724 2.00000
6 -13.0520 2.00000
7 -13.0251 2.00000
8 -11.0337 2.00000
9 -10.2838 2.00000
10 -9.6541 2.00000
11 -9.5138 2.00000
12 -9.2938 2.00000
13 -9.1605 2.00000
14 -8.9262 2.00000
15 -8.7239 2.00000
16 -8.4810 2.00000
17 -8.1644 2.00000
18 -7.7004 2.00000
19 -7.5910 2.00000
20 -7.1482 2.00000
21 -6.9505 2.00000
22 -6.8401 2.00000
23 -6.2399 2.00176
24 -6.1876 2.00542
25 -5.8872 1.97864
26 0.2724 0.00000
27 0.4839 0.00000
28 0.5259 0.00000
29 0.6360 0.00000
30 0.9415 0.00000
31 1.1142 0.00000
32 1.2776 0.00000
33 1.3737 0.00000
34 1.5692 0.00000
35 1.7095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3218 2.00000
2 -23.7995 2.00000
3 -23.7771 2.00000
4 -23.2347 2.00000
5 -14.2730 2.00000
6 -13.0516 2.00000
7 -13.0235 2.00000
8 -11.0354 2.00000
9 -10.3069 2.00000
10 -9.6785 2.00000
11 -9.4284 2.00000
12 -9.2165 2.00000
13 -9.1749 2.00000
14 -8.9973 2.00000
15 -8.7854 2.00000
16 -8.4799 2.00000
17 -8.1389 2.00000
18 -7.7028 2.00000
19 -7.5918 2.00000
20 -7.1470 2.00000
21 -6.9503 2.00000
22 -6.8268 2.00000
23 -6.2408 2.00172
24 -6.1862 2.00557
25 -5.8925 1.99179
26 0.3220 0.00000
27 0.4298 0.00000
28 0.4990 0.00000
29 0.6520 0.00000
30 0.7511 0.00000
31 0.8524 0.00000
32 1.3076 0.00000
33 1.6653 0.00000
34 1.6751 0.00000
35 1.7686 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3216 2.00000
2 -23.7995 2.00000
3 -23.7772 2.00000
4 -23.2347 2.00000
5 -14.2723 2.00000
6 -13.0520 2.00000
7 -13.0253 2.00000
8 -11.0338 2.00000
9 -10.2818 2.00000
10 -9.6559 2.00000
11 -9.5133 2.00000
12 -9.2938 2.00000
13 -9.1611 2.00000
14 -8.9262 2.00000
15 -8.7235 2.00000
16 -8.4810 2.00000
17 -8.1644 2.00000
18 -7.7005 2.00000
19 -7.5909 2.00000
20 -7.1483 2.00000
21 -6.9507 2.00000
22 -6.8402 2.00000
23 -6.2366 2.00190
24 -6.1862 2.00557
25 -5.8939 1.99503
26 0.3472 0.00000
27 0.5396 0.00000
28 0.5923 0.00000
29 0.6579 0.00000
30 0.9249 0.00000
31 1.0535 0.00000
32 1.2306 0.00000
33 1.3822 0.00000
34 1.4881 0.00000
35 1.5165 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.7995 2.00000
3 -23.7771 2.00000
4 -23.2347 2.00000
5 -14.2723 2.00000
6 -13.0520 2.00000
7 -13.0251 2.00000
8 -11.0338 2.00000
9 -10.2835 2.00000
10 -9.6542 2.00000
11 -9.5137 2.00000
12 -9.2937 2.00000
13 -9.1611 2.00000
14 -8.9264 2.00000
15 -8.7238 2.00000
16 -8.4801 2.00000
17 -8.1650 2.00000
18 -7.7005 2.00000
19 -7.5910 2.00000
20 -7.1483 2.00000
21 -6.9491 2.00000
22 -6.8399 2.00000
23 -6.2396 2.00177
24 -6.1884 2.00533
25 -5.8884 1.98165
26 0.3858 0.00000
27 0.4322 0.00000
28 0.5757 0.00000
29 0.6962 0.00000
30 0.9109 0.00000
31 1.0298 0.00000
32 1.2154 0.00000
33 1.3500 0.00000
34 1.5163 0.00000
35 1.6997 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.7995 2.00000
3 -23.7770 2.00000
4 -23.2348 2.00000
5 -14.2730 2.00000
6 -13.0516 2.00000
7 -13.0237 2.00000
8 -11.0354 2.00000
9 -10.3049 2.00000
10 -9.6801 2.00000
11 -9.4279 2.00000
12 -9.2169 2.00000
13 -9.1753 2.00000
14 -8.9973 2.00000
15 -8.7851 2.00000
16 -8.4798 2.00000
17 -8.1389 2.00000
18 -7.7029 2.00000
19 -7.5919 2.00000
20 -7.1473 2.00000
21 -6.9509 2.00000
22 -6.8266 2.00000
23 -6.2370 2.00188
24 -6.1850 2.00570
25 -5.8992 2.00654
26 0.3247 0.00000
27 0.3901 0.00000
28 0.5645 0.00000
29 0.6885 0.00000
30 0.8597 0.00000
31 1.0424 0.00000
32 1.2035 0.00000
33 1.4408 0.00000
34 1.5858 0.00000
35 1.7954 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7991 2.00000
3 -23.7767 2.00000
4 -23.2344 2.00000
5 -14.2722 2.00000
6 -13.0517 2.00000
7 -13.0251 2.00000
8 -11.0333 2.00000
9 -10.2814 2.00000
10 -9.6556 2.00000
11 -9.5128 2.00000
12 -9.2934 2.00000
13 -9.1613 2.00000
14 -8.9259 2.00000
15 -8.7232 2.00000
16 -8.4797 2.00000
17 -8.1648 2.00000
18 -7.6999 2.00000
19 -7.5905 2.00000
20 -7.1480 2.00000
21 -6.9493 2.00000
22 -6.8391 2.00000
23 -6.2357 2.00194
24 -6.1868 2.00551
25 -5.8944 1.99620
26 0.3832 0.00000
27 0.5226 0.00000
28 0.5628 0.00000
29 0.6825 0.00000
30 1.0080 0.00000
31 1.1734 0.00000
32 1.2159 0.00000
33 1.3461 0.00000
34 1.5253 0.00000
35 1.6248 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
13.680 -16.762 -0.042 -0.021 0.003 0.053 0.027 -0.003
-16.762 20.568 0.054 0.027 -0.003 -0.068 -0.034 0.004
-0.042 0.054 -10.248 0.013 -0.036 12.659 -0.017 0.049
-0.021 0.027 0.013 -10.255 0.065 -0.017 12.669 -0.087
0.003 -0.003 -0.036 0.065 -10.343 0.049 -0.087 12.786
0.053 -0.068 12.659 -0.017 0.049 -15.557 0.023 -0.065
0.027 -0.034 -0.017 12.669 -0.087 0.023 -15.569 0.117
-0.003 0.004 0.049 -0.087 12.786 -0.065 0.117 -15.726
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.149 0.072 -0.011 0.060 0.029 -0.004
0.575 0.141 0.138 0.068 -0.009 0.028 0.013 -0.002
0.149 0.138 2.267 -0.028 0.071 0.279 -0.018 0.050
0.072 0.068 -0.028 2.303 -0.128 -0.018 0.293 -0.089
-0.011 -0.009 0.071 -0.128 2.458 0.050 -0.089 0.409
0.060 0.028 0.279 -0.018 0.050 0.039 -0.005 0.014
0.029 0.013 -0.018 0.293 -0.089 -0.005 0.044 -0.025
-0.004 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 77.52411 1260.92044 -258.20571 -80.98594 -60.31669 -726.58637
Hartree 786.76068 1708.00831 553.22520 -59.19076 -40.93752 -470.84051
E(xc) -204.66491 -204.07453 -204.74243 -0.04976 -0.09293 -0.62920
Local -1445.00686 -3529.01115 -880.03272 138.99489 97.60367 1173.03641
n-local 15.16560 14.36835 14.84283 -0.02811 0.36555 0.58660
augment 7.61788 6.97537 7.88711 0.04383 0.05015 0.78314
Kinetic 752.15096 733.06273 756.44027 0.82387 3.05677 23.68192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9194913 -2.2174259 -3.0523945 -0.3919801 -0.2710011 0.0319862
in kB -4.6775428 -3.5527095 -4.8904772 -0.6280216 -0.4341919 0.0512476
external PRESSURE = -4.3735765 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.190E+03 0.592E+02 0.365E+02 -.207E+03 -.678E+02 -.100E+01 0.173E+02 0.861E+01 -.145E-03 -.172E-02 -.742E-03
-.117E+03 -.407E+02 0.167E+03 0.119E+03 0.418E+02 -.185E+03 -.143E+01 -.102E+01 0.184E+02 -.422E-04 -.657E-04 -.272E-03
0.702E+02 0.530E+02 -.189E+03 -.647E+02 -.579E+02 0.208E+03 -.541E+01 0.472E+01 -.182E+02 0.458E-03 -.147E-03 0.573E-03
0.976E+02 -.157E+03 0.209E+02 -.111E+03 0.168E+03 -.293E+02 0.134E+02 -.107E+02 0.863E+01 -.218E-03 0.729E-03 0.753E-04
0.114E+03 0.141E+03 -.268E+02 -.117E+03 -.143E+03 0.269E+02 0.231E+01 0.236E+01 -.633E-01 0.159E-02 -.463E-03 -.104E-02
-.169E+03 0.777E+02 0.408E+02 0.172E+03 -.785E+02 -.407E+02 -.341E+01 0.825E+00 -.522E-01 -.138E-02 -.169E-02 0.621E-03
0.111E+03 -.902E+02 -.128E+03 -.113E+03 0.916E+02 0.131E+03 0.203E+01 -.108E+01 -.278E+01 0.120E-03 0.429E-03 0.102E-04
-.819E+02 -.152E+03 0.577E+02 0.837E+02 0.155E+03 -.585E+02 -.169E+01 -.289E+01 0.838E+00 -.467E-03 0.744E-03 0.406E-03
0.791E+01 0.402E+02 -.333E+02 -.780E+01 -.427E+02 0.355E+02 -.128E+00 0.245E+01 -.211E+01 0.273E-04 -.187E-03 -.156E-04
0.461E+02 0.170E+02 0.246E+02 -.486E+02 -.172E+02 -.265E+02 0.252E+01 0.177E+00 0.193E+01 0.210E-04 -.741E-04 -.582E-04
-.301E+02 0.255E+02 0.394E+02 0.313E+02 -.270E+02 -.420E+02 -.121E+01 0.149E+01 0.261E+01 0.140E-04 -.197E-03 -.150E-03
-.462E+02 0.677E+01 -.280E+02 0.483E+02 -.662E+01 0.304E+02 -.212E+01 -.207E+00 -.232E+01 0.228E-04 -.265E-04 0.146E-03
0.513E+02 -.142E+02 -.921E+01 -.545E+02 0.146E+02 0.891E+01 0.315E+01 -.460E+00 0.224E+00 -.141E-03 0.476E-04 0.124E-03
-.450E+01 -.247E+02 -.485E+02 0.567E+01 0.259E+02 0.511E+02 -.111E+01 -.127E+01 -.270E+01 0.244E-04 0.145E-03 0.126E-03
0.533E+01 -.125E+02 0.292E+02 -.413E+01 0.145E+02 -.344E+02 -.111E+01 -.174E+01 0.482E+01 0.159E-03 0.656E-04 0.408E-06
-.169E+00 -.318E+02 0.434E+02 -.465E+00 0.335E+02 -.461E+02 0.575E+00 -.166E+01 0.273E+01 0.137E-04 0.200E-03 -.110E-03
-.395E+02 -.319E+02 -.194E+02 0.416E+02 0.332E+02 0.211E+02 -.214E+01 -.138E+01 -.178E+01 -.315E-04 0.105E-03 0.900E-04
0.160E+02 -.401E+01 -.132E+02 -.172E+02 0.209E+01 0.184E+02 0.114E+01 0.179E+01 -.480E+01 0.135E-03 0.267E-04 0.122E-03
-----------------------------------------------------------------------------------------------
-.434E+01 -.875E+01 -.140E+02 -.107E-13 0.497E-13 -.320E-13 0.433E+01 0.873E+01 0.139E+02 0.166E-03 -.207E-02 -.937E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71683 2.12721 4.94443 0.109376 -0.012195 -0.039584
5.59192 4.51023 4.01975 0.018697 0.095706 0.007047
3.29522 3.55527 6.74292 -0.005674 -0.104929 0.014527
3.67833 5.85916 5.37584 -0.127981 -0.093808 0.213716
3.36047 2.16400 5.86443 -0.012913 0.032233 0.042474
6.02696 2.98751 4.44978 -0.015663 -0.005033 0.003838
2.96141 5.15919 6.69284 0.076086 0.236827 -0.157394
5.07008 5.99235 4.50751 0.072740 -0.062733 0.036652
3.41430 1.04176 6.82758 -0.017264 -0.081984 0.043066
2.17922 2.08548 4.96428 -0.033048 -0.015243 -0.015384
6.58397 2.30731 3.25764 0.007165 -0.015873 -0.041501
7.02491 3.08161 5.55035 0.011342 -0.053505 0.059579
1.49434 5.37250 6.58186 -0.001614 0.004629 -0.075768
3.48780 5.75734 7.94882 0.054198 0.012738 -0.028854
3.23257 8.78098 4.13581 0.091102 0.214558 -0.433815
4.80288 6.75744 3.26810 -0.057986 0.061230 0.019324
6.10485 6.65249 5.36619 -0.048451 -0.082566 -0.078013
3.07480 8.53336 4.81248 -0.120112 -0.130052 0.430092
-----------------------------------------------------------------------------------
total drift: -0.010642 -0.022005 -0.011976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3397654326 eV
energy without entropy= -91.3539573265 energy(sigma->0) = -91.34449606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.975 0.005 4.216
3 1.237 2.974 0.005 4.216
4 1.236 2.969 0.005 4.209
5 0.674 0.959 0.307 1.940
6 0.672 0.959 0.308 1.939
7 0.672 0.955 0.303 1.930
8 0.672 0.953 0.304 1.929
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
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): 149.360
User time (sec): 148.608
System time (sec): 0.752
Elapsed time (sec): 149.480
Maximum memory used (kb): 885148.
Average memory used (kb): N/A
Minor page faults: 156695
Major page faults: 0
Voluntary context switches: 1995