./iterations/neb0_image08_iter289_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 2024.09.30 09:59:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.212 0.494- 6 1.64 5 1.64
2 0.581 0.453 0.431- 8 1.63 6 1.64
3 0.318 0.355 0.663- 5 1.64 7 1.64
4 0.359 0.579 0.519- 7 1.64 8 1.65
5 0.334 0.214 0.580- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.610 0.293 0.453- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.296 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.505 0.597 0.443- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.336 0.105 0.679- 5 1.48
10 0.223 0.201 0.483- 5 1.48
11 0.663 0.239 0.325- 6 1.49
12 0.709 0.279 0.564- 6 1.49
13 0.151 0.547 0.660- 7 1.49
14 0.367 0.577 0.773- 7 1.49
15 0.319 0.912 0.469- 18 0.75
16 0.478 0.650 0.307- 8 1.49
17 0.591 0.689 0.521- 8 1.49
18 0.294 0.854 0.509- 15 0.75
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)
0.474419500 0.212050260 0.493870570
0.580586350 0.452888960 0.430964410
0.318460560 0.354574360 0.663287060
0.359017060 0.579003010 0.518505740
0.334491940 0.214110980 0.579885430
0.610492170 0.293438630 0.453434440
0.296217280 0.517102420 0.657315700
0.504645920 0.596872510 0.442912910
0.336162140 0.104806340 0.679259630
0.223152400 0.201058800 0.483158580
0.663342510 0.239078150 0.325158360
0.709270130 0.278822600 0.563967410
0.150602910 0.547348010 0.659849830
0.367268740 0.577139120 0.773489140
0.318692830 0.912169590 0.468872990
0.478093190 0.649979920 0.306723330
0.591313430 0.688514680 0.521464540
0.293857090 0.853559460 0.508937720
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)
0.47441950 0.21205026 0.49387057
0.58058635 0.45288896 0.43096441
0.31846056 0.35457436 0.66328706
0.35901706 0.57900301 0.51850574
0.33449194 0.21411098 0.57988543
0.61049217 0.29343863 0.45343444
0.29621728 0.51710242 0.65731570
0.50464592 0.59687251 0.44291291
0.33616214 0.10480634 0.67925963
0.22315240 0.20105880 0.48315858
0.66334251 0.23907815 0.32515836
0.70927013 0.27882260 0.56396741
0.15060291 0.54734801 0.65984983
0.36726874 0.57713912 0.77348914
0.31869283 0.91216959 0.46887299
0.47809319 0.64997992 0.30672333
0.59131343 0.68851468 0.52146454
0.29385709 0.85355946 0.50893772
position of ions in cartesian coordinates (Angst):
4.74419500 2.12050260 4.93870570
5.80586350 4.52888960 4.30964410
3.18460560 3.54574360 6.63287060
3.59017060 5.79003010 5.18505740
3.34491940 2.14110980 5.79885430
6.10492170 2.93438630 4.53434440
2.96217280 5.17102420 6.57315700
5.04645920 5.96872510 4.42912910
3.36162140 1.04806340 6.79259630
2.23152400 2.01058800 4.83158580
6.63342510 2.39078150 3.25158360
7.09270130 2.78822600 5.63967410
1.50602910 5.47348010 6.59849830
3.67268740 5.77139120 7.73489140
3.18692830 9.12169590 4.68872990
4.78093190 6.49979920 3.06723330
5.91313430 6.88514680 5.21464540
2.93857090 8.53559460 5.08937720
--------------------------------------------------------------------------------------------------------
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 4064 (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) : 0.3753379E+03 (-0.1428925E+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 = 1091.78024434
-Hartree energ DENC = -2881.83994113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00098010
eigenvalues EBANDS = -267.47634362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.33794086 eV
energy without entropy = 375.33696076 energy(sigma->0) = 375.33761416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716361E+03 (-0.3602170E+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 = 1091.78024434
-Hartree energ DENC = -2881.83994113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00916206
eigenvalues EBANDS = -639.12066697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.70179946 eV
energy without entropy = 3.69263740 energy(sigma->0) = 3.69874544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001542E+03 (-0.9980159E+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 = 1091.78024434
-Hartree energ DENC = -2881.83994113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374944
eigenvalues EBANDS = -739.27949530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45244149 eV
energy without entropy = -96.46619093 energy(sigma->0) = -96.45702464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4805580E+01 (-0.4794439E+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 = 1091.78024434
-Hartree energ DENC = -2881.83994113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01673910
eigenvalues EBANDS = -744.08806459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25802112 eV
energy without entropy = -101.27476021 energy(sigma->0) = -101.26360082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9510185E-01 (-0.9506308E-01)
number of electron 50.0000102 magnetization
augmentation part 2.7048372 magnetization
Broyden mixing:
rms(total) = 0.22799E+01 rms(broyden)= 0.22790E+01
rms(prec ) = 0.27819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -2881.83994113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01651110
eigenvalues EBANDS = -744.18293844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35312297 eV
energy without entropy = -101.36963406 energy(sigma->0) = -101.35862667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8694206E+01 (-0.3084941E+01)
number of electron 50.0000086 magnetization
augmentation part 2.1388832 magnetization
Broyden mixing:
rms(total) = 0.11953E+01 rms(broyden)= 0.11950E+01
rms(prec ) = 0.13274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -2983.94058525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99291235
PAW double counting = 3171.04942205 -3109.45306203
entropy T*S EENTRO = 0.01801620
eigenvalues EBANDS = -638.74101566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65891682 eV
energy without entropy = -92.67693302 energy(sigma->0) = -92.66492222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8747847E+00 (-0.1713509E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0516631 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.1133 1.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3010.69906860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20070381
PAW double counting = 4916.57649230 -4855.11752220
entropy T*S EENTRO = 0.01574380
eigenvalues EBANDS = -613.17587677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78413213 eV
energy without entropy = -91.79987593 energy(sigma->0) = -91.78938006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3741402E+00 (-0.5405824E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0702074 magnetization
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00
rms(prec ) = 0.22139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1932 1.1137 1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3026.31694652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50386667
PAW double counting = 5696.32767896 -5634.88362969
entropy T*S EENTRO = 0.01403941
eigenvalues EBANDS = -598.47039633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40999197 eV
energy without entropy = -91.42403138 energy(sigma->0) = -91.41467177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8157569E-01 (-0.1300488E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0727525 magnetization
Broyden mixing:
rms(total) = 0.42178E-01 rms(broyden)= 0.42157E-01
rms(prec ) = 0.85058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
2.4486 1.0995 1.0995 1.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3042.00568219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50230183
PAW double counting = 5998.71232979 -5937.32274213
entropy T*S EENTRO = 0.01382434
eigenvalues EBANDS = -583.64384346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32841627 eV
energy without entropy = -91.34224062 energy(sigma->0) = -91.33302439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8509984E-02 (-0.4504312E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0620361 magnetization
Broyden mixing:
rms(total) = 0.30385E-01 rms(broyden)= 0.30373E-01
rms(prec ) = 0.53138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
2.5043 2.5043 0.9580 1.1730 1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3051.99578739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89572009
PAW double counting = 6014.35141967 -5952.97710760
entropy T*S EENTRO = 0.01414667
eigenvalues EBANDS = -574.02369327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31990629 eV
energy without entropy = -91.33405296 energy(sigma->0) = -91.32462185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4939205E-02 (-0.1458413E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0702369 magnetization
Broyden mixing:
rms(total) = 0.15878E-01 rms(broyden)= 0.15868E-01
rms(prec ) = 0.30622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
2.8419 1.9735 1.9735 0.9453 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3053.11686473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78982154
PAW double counting = 5928.09624471 -5866.67105045
entropy T*S EENTRO = 0.01414061
eigenvalues EBANDS = -572.85253271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32484549 eV
energy without entropy = -91.33898610 energy(sigma->0) = -91.32955903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2745965E-02 (-0.2909674E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0696416 magnetization
Broyden mixing:
rms(total) = 0.10491E-01 rms(broyden)= 0.10491E-01
rms(prec ) = 0.18726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
3.9119 2.5438 2.1300 1.1665 1.1665 0.9377 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3056.25195467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90216495
PAW double counting = 5952.13443707 -5890.71045008
entropy T*S EENTRO = 0.01410590
eigenvalues EBANDS = -569.83129016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32759146 eV
energy without entropy = -91.34169736 energy(sigma->0) = -91.33229343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3938519E-02 (-0.2595313E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0660266 magnetization
Broyden mixing:
rms(total) = 0.57946E-02 rms(broyden)= 0.57892E-02
rms(prec ) = 0.95474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
4.1750 2.4205 2.2909 1.4000 0.9668 1.0613 1.1402 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.17966934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92989522
PAW double counting = 5955.28773488 -5893.86654916
entropy T*S EENTRO = 0.01416254
eigenvalues EBANDS = -567.93249965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33152998 eV
energy without entropy = -91.34569252 energy(sigma->0) = -91.33625083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3450038E-02 (-0.1071739E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0682289 magnetization
Broyden mixing:
rms(total) = 0.33216E-02 rms(broyden)= 0.33187E-02
rms(prec ) = 0.54530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
5.7597 2.6845 2.4442 1.7537 1.1174 1.1174 0.9154 1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.26713543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91090767
PAW double counting = 5952.98858282 -5891.56369831
entropy T*S EENTRO = 0.01423325
eigenvalues EBANDS = -567.83326555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33498002 eV
energy without entropy = -91.34921326 energy(sigma->0) = -91.33972443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1274387E-02 (-0.2004922E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0676839 magnetization
Broyden mixing:
rms(total) = 0.21860E-02 rms(broyden)= 0.21854E-02
rms(prec ) = 0.35154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
6.0430 2.7543 2.1261 2.1261 1.1491 1.1491 0.9607 0.9607 1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.54061518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91788753
PAW double counting = 5956.20310970 -5894.78110080
entropy T*S EENTRO = 0.01422812
eigenvalues EBANDS = -567.56515931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33625440 eV
energy without entropy = -91.35048252 energy(sigma->0) = -91.34099711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.8737172E-03 (-0.1463243E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0676702 magnetization
Broyden mixing:
rms(total) = 0.11374E-02 rms(broyden)= 0.11361E-02
rms(prec ) = 0.19966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0373
6.8947 3.2918 2.5311 2.0003 1.4495 1.1488 1.1488 0.9597 0.9597 1.0129
1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.45667765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91018615
PAW double counting = 5953.15500385 -5891.73153182
entropy T*S EENTRO = 0.01417937
eigenvalues EBANDS = -567.64368356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33712812 eV
energy without entropy = -91.35130750 energy(sigma->0) = -91.34185458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5614929E-03 (-0.6321172E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0673402 magnetization
Broyden mixing:
rms(total) = 0.12381E-02 rms(broyden)= 0.12377E-02
rms(prec ) = 0.16330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.0586 3.4137 2.5531 2.1155 1.6573 1.1397 1.1397 0.9411 0.9411 0.9407
0.9407 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.50375142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91310784
PAW double counting = 5955.02350922 -5893.60084347
entropy T*S EENTRO = 0.01418244
eigenvalues EBANDS = -567.59928976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33768961 eV
energy without entropy = -91.35187206 energy(sigma->0) = -91.34241710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1194264E-03 (-0.8544701E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0673739 magnetization
Broyden mixing:
rms(total) = 0.67389E-03 rms(broyden)= 0.67384E-03
rms(prec ) = 0.93519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1034
7.4514 4.2410 2.5977 2.5977 1.8426 1.0982 1.0982 1.1561 1.1561 1.1881
0.9790 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.47466711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91147975
PAW double counting = 5953.73462130 -5892.31162913
entropy T*S EENTRO = 0.01419364
eigenvalues EBANDS = -567.62720302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33780904 eV
energy without entropy = -91.35200268 energy(sigma->0) = -91.34254025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1529825E-03 (-0.3996365E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0674189 magnetization
Broyden mixing:
rms(total) = 0.64171E-03 rms(broyden)= 0.64084E-03
rms(prec ) = 0.82629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.5547 4.3992 2.5746 2.5746 1.8528 1.1113 1.1113 1.1564 1.1564 1.2384
0.9535 0.9515 0.9515 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.43858878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91006904
PAW double counting = 5952.53468667 -5891.11162465
entropy T*S EENTRO = 0.01421194
eigenvalues EBANDS = -567.66211179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33796202 eV
energy without entropy = -91.35217397 energy(sigma->0) = -91.34269934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6973167E-05 (-0.3288232E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0674189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.78024434
-Hartree energ DENC = -3058.45333639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91090734
PAW double counting = 5953.00073656 -5891.57781065
entropy T*S EENTRO = 0.01420233
eigenvalues EBANDS = -567.64806372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33796900 eV
energy without entropy = -91.35217133 energy(sigma->0) = -91.34270311
--------------------------------------------------------------------------------------------------------
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 -79.7360 2 -79.7524 3 -79.7340 4 -79.7197 5 -93.1310
6 -93.1456 7 -93.1531 8 -93.1463 9 -39.7143 10 -39.6843
11 -39.6409 12 -39.6064 13 -39.7247 14 -39.6743 15 -40.4350
16 -39.6820 17 -39.6635 18 -40.4419
E-fermi : -5.6951 XC(G=0): -2.5846 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3576 2.00000
2 -23.8284 2.00000
3 -23.8190 2.00000
4 -23.2718 2.00000
5 -14.3358 2.00000
6 -13.1878 2.00000
7 -13.0126 2.00000
8 -11.1180 2.00000
9 -10.2851 2.00000
10 -9.6219 2.00000
11 -9.3241 2.00000
12 -9.2345 2.00000
13 -9.1659 2.00000
14 -9.0876 2.00000
15 -8.7579 2.00000
16 -8.6502 2.00000
17 -8.2066 2.00000
18 -7.6141 2.00000
19 -7.5122 2.00000
20 -7.2680 2.00000
21 -7.0835 2.00000
22 -6.8567 2.00000
23 -6.1906 2.00256
24 -6.1610 2.00479
25 -5.8584 1.98836
26 0.1733 0.00000
27 0.3764 0.00000
28 0.5536 0.00000
29 0.5830 0.00000
30 0.7755 0.00000
31 1.3099 0.00000
32 1.3753 0.00000
33 1.5281 0.00000
34 1.5624 0.00000
35 1.8176 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3581 2.00000
2 -23.8289 2.00000
3 -23.8196 2.00000
4 -23.2723 2.00000
5 -14.3360 2.00000
6 -13.1880 2.00000
7 -13.0131 2.00000
8 -11.1185 2.00000
9 -10.2836 2.00000
10 -9.6234 2.00000
11 -9.3240 2.00000
12 -9.2363 2.00000
13 -9.1661 2.00000
14 -9.0883 2.00000
15 -8.7578 2.00000
16 -8.6508 2.00000
17 -8.2072 2.00000
18 -7.6149 2.00000
19 -7.5135 2.00000
20 -7.2686 2.00000
21 -7.0840 2.00000
22 -6.8579 2.00000
23 -6.1921 2.00248
24 -6.1589 2.00500
25 -5.8637 2.00057
26 0.3182 0.00000
27 0.3376 0.00000
28 0.5473 0.00000
29 0.7382 0.00000
30 0.7617 0.00000
31 0.9393 0.00000
32 1.3732 0.00000
33 1.5171 0.00000
34 1.6158 0.00000
35 1.7743 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3581 2.00000
2 -23.8290 2.00000
3 -23.8195 2.00000
4 -23.2722 2.00000
5 -14.3354 2.00000
6 -13.1883 2.00000
7 -13.0145 2.00000
8 -11.1170 2.00000
9 -10.2444 2.00000
10 -9.6287 2.00000
11 -9.4884 2.00000
12 -9.2693 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
13.687 -16.771 -0.040 -0.022 0.001 0.050 0.027 -0.001
-16.771 20.580 0.051 0.027 -0.001 -0.064 -0.035 0.001
-0.040 0.051 -10.256 0.010 -0.037 12.670 -0.013 0.050
-0.022 0.027 0.010 -10.258 0.061 -0.013 12.672 -0.082
0.001 -0.001 -0.037 0.061 -10.359 0.050 -0.082 12.808
0.050 -0.064 12.670 -0.013 0.050 -15.571 0.018 -0.067
0.027 -0.035 -0.013 12.672 -0.082 0.018 -15.575 0.110
-0.001 0.001 0.050 -0.082 12.808 -0.067 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.141 0.074 -0.003 0.057 0.030 -0.001
0.578 0.141 0.130 0.070 -0.003 0.026 0.014 -0.001
0.141 0.130 2.263 -0.024 0.074 0.277 -0.014 0.051
0.074 0.070 -0.024 2.290 -0.116 -0.014 0.285 -0.083
-0.003 -0.003 0.074 -0.116 2.483 0.051 -0.083 0.421
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0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.001 -0.001 0.051 -0.083 0.421 0.014 -0.023 0.080
------------------------ 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 241.81058 1290.69726 -440.72969 -82.37273 -85.64234 -688.17538
Hartree 916.60448 1723.64868 418.22721 -59.34418 -53.19475 -447.07433
E(xc) -204.66186 -204.01933 -205.03407 -0.02391 -0.12922 -0.59391
Local -1736.03908 -3569.65509 -570.35977 141.30039 133.48042 1112.29567
n-local 15.06380 13.72123 15.50801 0.04621 0.09776 0.64067
augment 7.57604 6.97972 8.08363 0.03676 0.13079 0.73575
Kinetic 749.55939 729.04849 764.00179 0.34932 5.31092 22.20470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5535894 -2.0459901 -2.7698297 -0.0081391 0.0535704 0.0331709
in kB -4.0913030 -3.2780389 -4.4377584 -0.0130402 0.0858292 0.0531457
external PRESSURE = -3.9357001 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.186E+03 0.635E+02 0.353E+02 -.202E+03 -.724E+02 -.390E+00 0.162E+02 0.882E+01 -.325E-03 -.828E-03 0.298E-03
-.162E+03 -.501E+02 0.106E+03 0.171E+03 0.528E+02 -.113E+03 -.937E+01 -.276E+01 0.696E+01 -.306E-05 0.138E-03 -.213E-03
0.916E+02 0.508E+02 -.183E+03 -.904E+02 -.553E+02 0.201E+03 -.126E+01 0.454E+01 -.176E+02 0.280E-03 -.392E-03 0.195E-02
0.115E+03 -.148E+03 0.557E+02 -.131E+03 0.157E+03 -.683E+02 0.157E+02 -.842E+01 0.125E+02 -.578E-03 0.431E-03 0.508E-03
0.110E+03 0.141E+03 -.235E+02 -.113E+03 -.144E+03 0.236E+02 0.270E+01 0.246E+01 -.598E-01 -.851E-03 0.110E-02 0.160E-02
-.166E+03 0.827E+02 0.429E+02 0.170E+03 -.842E+02 -.429E+02 -.299E+01 0.159E+01 -.817E-01 0.892E-03 -.140E-02 0.189E-04
0.104E+03 -.940E+02 -.133E+03 -.105E+03 0.960E+02 0.135E+03 0.102E+01 -.198E+01 -.217E+01 0.321E-04 -.151E-02 0.785E-03
-.690E+02 -.154E+03 0.771E+02 0.704E+02 0.157E+03 -.779E+02 -.152E+01 -.293E+01 0.845E+00 -.668E-03 0.190E-02 -.282E-04
0.872E+01 0.391E+02 -.345E+02 -.866E+01 -.416E+02 0.368E+02 -.320E-01 0.241E+01 -.220E+01 -.756E-04 -.125E-03 0.182E-03
0.444E+02 0.178E+02 0.275E+02 -.469E+02 -.182E+02 -.297E+02 0.241E+01 0.281E+00 0.210E+01 -.163E-03 -.191E-04 0.245E-05
-.288E+02 0.226E+02 0.419E+02 0.299E+02 -.237E+02 -.445E+02 -.114E+01 0.114E+01 0.274E+01 0.170E-03 -.212E-03 -.316E-03
-.443E+02 0.127E+02 -.285E+02 0.464E+02 -.130E+02 0.309E+02 -.209E+01 0.315E+00 -.234E+01 0.194E-03 -.581E-04 0.239E-03
0.499E+02 -.166E+02 -.130E+02 -.530E+02 0.172E+02 0.130E+02 0.313E+01 -.645E+00 -.622E-01 -.106E-03 -.339E-04 0.190E-03
-.990E+01 -.253E+02 -.483E+02 0.114E+02 0.266E+02 0.509E+02 -.151E+01 -.128E+01 -.248E+01 0.256E-04 0.473E-04 0.188E-03
0.269E+01 -.139E+02 0.175E+02 -.104E+01 0.178E+02 -.202E+02 -.166E+01 -.390E+01 0.269E+01 0.157E-03 0.577E-04 -.169E-05
0.106E+01 -.266E+02 0.479E+02 -.165E+01 0.277E+02 -.509E+02 0.575E+00 -.115E+01 0.294E+01 -.163E-04 0.254E-03 -.265E-03
-.344E+02 -.376E+02 -.160E+02 0.362E+02 0.396E+02 0.177E+02 -.186E+01 -.196E+01 -.168E+01 -.240E-04 0.290E-03 0.102E-03
0.183E+02 0.552E+01 -.799E+01 -.200E+02 -.942E+01 0.106E+02 0.167E+01 0.394E+01 -.267E+01 0.107E-03 -.472E-04 0.131E-03
-----------------------------------------------------------------------------------------------
-.344E+01 -.789E+01 -.828E+01 0.711E-14 0.515E-13 -.178E-14 0.342E+01 0.788E+01 0.828E+01 -.953E-03 -.412E-03 0.537E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74420 2.12050 4.93871 -0.097334 -0.081086 -0.000713
5.80586 4.52889 4.30964 0.074492 -0.101163 -0.045049
3.18461 3.54574 6.63287 0.004796 0.045329 0.077091
3.59017 5.79003 5.18506 0.054981 0.044021 -0.083301
3.34492 2.14111 5.79885 0.017360 0.079100 -0.008419
6.10492 2.93439 4.53434 0.241395 0.055941 -0.073460
2.96217 5.17102 6.57316 -0.028057 0.022915 0.076537
5.04646 5.96873 4.42913 -0.125803 0.096553 -0.009400
3.36162 1.04806 6.79260 0.029356 -0.103238 0.063702
2.23152 2.01059 4.83159 -0.127416 -0.051335 -0.080458
6.63343 2.39078 3.25158 -0.073372 -0.028691 0.074691
7.09270 2.78823 5.63967 0.016370 0.016275 -0.010787
1.50603 5.47348 6.59850 0.026889 0.006598 -0.043384
3.67269 5.77139 7.73489 -0.013490 -0.028018 0.039545
3.18693 9.12170 4.68873 -0.011831 -0.022777 0.000877
4.78093 6.49980 3.06723 -0.014272 -0.022778 0.011379
5.91313 6.88515 5.21465 0.015387 0.040065 0.048595
2.93857 8.53559 5.08938 0.010550 0.032289 -0.037446
-----------------------------------------------------------------------------------
total drift: -0.019996 -0.013519 0.009693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3379689967 eV
energy without entropy= -91.3521713299 energy(sigma->0) = -91.34270311
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.232 2.989 0.004 4.225
3 1.235 2.977 0.005 4.217
4 1.238 2.968 0.005 4.211
5 0.674 0.961 0.309 1.944
6 0.670 0.957 0.312 1.939
7 0.673 0.959 0.307 1.939
8 0.672 0.958 0.309 1.939
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.75 1.26 26.17
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): 149.242
User time (sec): 148.486
System time (sec): 0.756
Elapsed time (sec): 149.401
Maximum memory used (kb): 888076.
Average memory used (kb): N/A
Minor page faults: 147950
Major page faults: 0
Voluntary context switches: 2092