./iterations/neb0_image03_iter126_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 02:21:28
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 0.466 0.242 0.487- 5 1.64 6 1.64
2 0.527 0.483 0.384- 6 1.64 8 1.65
3 0.320 0.360 0.682- 5 1.64 7 1.64
4 0.322 0.609 0.592- 18 0.97 7 1.66
5 0.329 0.235 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.269 0.512 0.716- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.540 0.647 0.379- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.331 0.109 0.654- 5 1.49
10 0.210 0.240 0.485- 5 1.49
11 0.650 0.270 0.318- 6 1.49
12 0.683 0.363 0.545- 6 1.49
13 0.120 0.515 0.723- 7 1.49
14 0.331 0.553 0.845- 7 1.49
15 0.407 0.711 0.351- 8 1.50
16 0.633 0.682 0.267- 8 1.49
17 0.596 0.702 0.506- 8 1.50
18 0.289 0.700 0.587- 4 0.97
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)
0.465651090 0.242030570 0.486732670
0.526752220 0.483345860 0.384046150
0.320450210 0.359852240 0.682200720
0.322108960 0.608549150 0.591554790
0.328502430 0.235381450 0.575921330
0.586830560 0.339223260 0.433597050
0.269371160 0.512375850 0.715752720
0.539914100 0.647474900 0.378611560
0.331145300 0.109299950 0.654495190
0.210292320 0.239700810 0.485453300
0.649546730 0.269993600 0.318015150
0.683008860 0.362651460 0.545235060
0.120432200 0.515461180 0.723245170
0.331011590 0.552620190 0.845243410
0.407362770 0.711398340 0.350563440
0.632831010 0.681562060 0.266572390
0.596189150 0.701971910 0.506454180
0.288685470 0.699625210 0.587363660
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)
0.46565109 0.24203057 0.48673267
0.52675222 0.48334586 0.38404615
0.32045021 0.35985224 0.68220072
0.32210896 0.60854915 0.59155479
0.32850243 0.23538145 0.57592133
0.58683056 0.33922326 0.43359705
0.26937116 0.51237585 0.71575272
0.53991410 0.64747490 0.37861156
0.33114530 0.10929995 0.65449519
0.21029232 0.23970081 0.48545330
0.64954673 0.26999360 0.31801515
0.68300886 0.36265146 0.54523506
0.12043220 0.51546118 0.72324517
0.33101159 0.55262019 0.84524341
0.40736277 0.71139834 0.35056344
0.63283101 0.68156206 0.26657239
0.59618915 0.70197191 0.50645418
0.28868547 0.69962521 0.58736366
position of ions in cartesian coordinates (Angst):
4.65651090 2.42030570 4.86732670
5.26752220 4.83345860 3.84046150
3.20450210 3.59852240 6.82200720
3.22108960 6.08549150 5.91554790
3.28502430 2.35381450 5.75921330
5.86830560 3.39223260 4.33597050
2.69371160 5.12375850 7.15752720
5.39914100 6.47474900 3.78611560
3.31145300 1.09299950 6.54495190
2.10292320 2.39700810 4.85453300
6.49546730 2.69993600 3.18015150
6.83008860 3.62651460 5.45235060
1.20432200 5.15461180 7.23245170
3.31011590 5.52620190 8.45243410
4.07362770 7.11398340 3.50563440
6.32831010 6.81562060 2.66572390
5.96189150 7.01971910 5.06454180
2.88685470 6.99625210 5.87363660
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3664712E+03 (-0.1431864E+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 = 949.63072722
-Hartree energ DENC = -2743.80276128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92193195
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441166
eigenvalues EBANDS = -272.00796665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47116088 eV
energy without entropy = 366.46674923 energy(sigma->0) = 366.46969033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3642584E+03 (-0.3530668E+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 = 949.63072722
-Hartree energ DENC = -2743.80276128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92193195
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.26342607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21273929 eV
energy without entropy = 2.21128981 energy(sigma->0) = 2.21225613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9806552E+02 (-0.9776020E+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 = 949.63072722
-Hartree energ DENC = -2743.80276128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92193195
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665683
eigenvalues EBANDS = -734.35415355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85278085 eV
energy without entropy = -95.87943768 energy(sigma->0) = -95.86166646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4330163E+01 (-0.4320550E+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 = 949.63072722
-Hartree energ DENC = -2743.80276128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92193195
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03147569
eigenvalues EBANDS = -738.68913499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18294343 eV
energy without entropy = -100.21441912 energy(sigma->0) = -100.19343532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8580306E-01 (-0.8576820E-01)
number of electron 50.0000074 magnetization
augmentation part 2.6723738 magnetization
Broyden mixing:
rms(total) = 0.22222E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2743.80276128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92193195
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03109817
eigenvalues EBANDS = -738.77456054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26874649 eV
energy without entropy = -100.29984466 energy(sigma->0) = -100.27911254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8583193E+01 (-0.3072267E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1120656 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2846.96313935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62633382
PAW double counting = 3105.37639984 -3043.78800430
entropy T*S EENTRO = 0.02634301
eigenvalues EBANDS = -632.22936497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68555353 eV
energy without entropy = -91.71189653 energy(sigma->0) = -91.69433453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8416372E+00 (-0.1819424E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0257046 magnetization
Broyden mixing:
rms(total) = 0.48202E+00 rms(broyden)= 0.48196E+00
rms(prec ) = 0.59163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1391 1.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2873.87838765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73268372
PAW double counting = 4725.36286532 -4663.89053531
entropy T*S EENTRO = 0.02652285
eigenvalues EBANDS = -606.46294371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84391637 eV
energy without entropy = -90.87043921 energy(sigma->0) = -90.85275732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4011693E+00 (-0.5630738E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0483940 magnetization
Broyden mixing:
rms(total) = 0.16710E+00 rms(broyden)= 0.16708E+00
rms(prec ) = 0.23356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.1845 1.0982 1.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2889.44383887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98541651
PAW double counting = 5442.26423460 -5380.79801981
entropy T*S EENTRO = 0.02611162
eigenvalues EBANDS = -591.74252953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44274707 eV
energy without entropy = -90.46885869 energy(sigma->0) = -90.45145094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9532906E-01 (-0.1296200E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0521742 magnetization
Broyden mixing:
rms(total) = 0.45554E-01 rms(broyden)= 0.45526E-01
rms(prec ) = 0.93647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
2.2994 1.1592 1.1592 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2905.34688879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98403309
PAW double counting = 5742.13376460 -5680.72098699
entropy T*S EENTRO = 0.02506484
eigenvalues EBANDS = -576.68828318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34741802 eV
energy without entropy = -90.37248286 energy(sigma->0) = -90.35577296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8295382E-02 (-0.3729554E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0440895 magnetization
Broyden mixing:
rms(total) = 0.33368E-01 rms(broyden)= 0.33353E-01
rms(prec ) = 0.65249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.1816 1.8035 1.0880 1.0880 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2912.08657845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27343045
PAW double counting = 5772.39170829 -5710.99159639
entropy T*S EENTRO = 0.02550263
eigenvalues EBANDS = -570.21746758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33912264 eV
energy without entropy = -90.36462526 energy(sigma->0) = -90.34762351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2658679E-02 (-0.7824680E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0455763 magnetization
Broyden mixing:
rms(total) = 0.15500E-01 rms(broyden)= 0.15485E-01
rms(prec ) = 0.40996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
2.5707 2.3614 1.0770 1.0770 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2915.14641158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31527053
PAW double counting = 5738.18207324 -5676.75430357
entropy T*S EENTRO = 0.02623665
eigenvalues EBANDS = -567.23052500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34178132 eV
energy without entropy = -90.36801797 energy(sigma->0) = -90.35052687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1922312E-02 (-0.3239128E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0452981 magnetization
Broyden mixing:
rms(total) = 0.11416E-01 rms(broyden)= 0.11414E-01
rms(prec ) = 0.25704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.7858 2.6632 1.1871 1.1871 1.0234 0.9658 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2918.57938901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41321036
PAW double counting = 5732.00634042 -5670.56697760
entropy T*S EENTRO = 0.02605371
eigenvalues EBANDS = -563.90881992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34370363 eV
energy without entropy = -90.36975734 energy(sigma->0) = -90.35238820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4770538E-02 (-0.3156111E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0461257 magnetization
Broyden mixing:
rms(total) = 0.85181E-02 rms(broyden)= 0.85110E-02
rms(prec ) = 0.15522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
3.5291 2.5681 2.2677 1.1259 1.1259 0.9260 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2920.37073288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41970141
PAW double counting = 5715.12927446 -5653.67745119
entropy T*S EENTRO = 0.02589976
eigenvalues EBANDS = -562.14104415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34847416 eV
energy without entropy = -90.37437393 energy(sigma->0) = -90.35710742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4266750E-02 (-0.1007373E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0444351 magnetization
Broyden mixing:
rms(total) = 0.42999E-02 rms(broyden)= 0.42980E-02
rms(prec ) = 0.78487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
4.5400 2.5924 2.2554 1.1148 1.1148 1.1351 0.9424 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.72083304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45272156
PAW double counting = 5721.40664481 -5659.95740793
entropy T*S EENTRO = 0.02594641
eigenvalues EBANDS = -560.82569114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35274092 eV
energy without entropy = -90.37868732 energy(sigma->0) = -90.36138972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1909140E-02 (-0.3299098E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0447912 magnetization
Broyden mixing:
rms(total) = 0.22604E-02 rms(broyden)= 0.22583E-02
rms(prec ) = 0.48105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
5.3498 2.6708 2.3418 1.2200 1.2200 0.9409 1.1165 1.1165 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.87352870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44379630
PAW double counting = 5716.35102985 -5654.90006544
entropy T*S EENTRO = 0.02597716
eigenvalues EBANDS = -560.66773765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35465006 eV
energy without entropy = -90.38062722 energy(sigma->0) = -90.36330911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1701914E-02 (-0.1380486E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0450418 magnetization
Broyden mixing:
rms(total) = 0.13522E-02 rms(broyden)= 0.13517E-02
rms(prec ) = 0.27710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
5.9745 2.8172 2.5254 1.9092 0.9552 0.9552 1.1657 1.1657 1.1403 1.1403
0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.91560494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43736801
PAW double counting = 5716.53454942 -5655.08363286
entropy T*S EENTRO = 0.02597292
eigenvalues EBANDS = -560.62088293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35635197 eV
energy without entropy = -90.38232489 energy(sigma->0) = -90.36500961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1062019E-02 (-0.1095748E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0449644 magnetization
Broyden mixing:
rms(total) = 0.65003E-03 rms(broyden)= 0.64985E-03
rms(prec ) = 0.11805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
6.9226 3.5230 2.4211 2.4211 0.9569 0.9569 1.2083 1.2083 1.1421 1.1421
0.9925 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.96720370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43537679
PAW double counting = 5717.82371811 -5656.37325379
entropy T*S EENTRO = 0.02598666
eigenvalues EBANDS = -560.56791648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35741399 eV
energy without entropy = -90.38340065 energy(sigma->0) = -90.36607621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2673451E-03 (-0.2449583E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0449933 magnetization
Broyden mixing:
rms(total) = 0.53736E-03 rms(broyden)= 0.53713E-03
rms(prec ) = 0.80635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
7.2076 3.7900 2.5266 2.1904 1.4755 1.4755 0.9532 0.9532 1.3767 1.1306
1.1306 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.92643060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43242085
PAW double counting = 5717.55255556 -5656.10166363
entropy T*S EENTRO = 0.02597706
eigenvalues EBANDS = -560.60641899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35768133 eV
energy without entropy = -90.38365839 energy(sigma->0) = -90.36634035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1303279E-03 (-0.1513389E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0450254 magnetization
Broyden mixing:
rms(total) = 0.42224E-03 rms(broyden)= 0.42206E-03
rms(prec ) = 0.58462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.5626 4.2169 2.4998 2.4998 1.6818 1.5751 0.9573 0.9573 0.9359 0.9709
1.1231 1.1231 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.91560700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43292074
PAW double counting = 5718.01238661 -5656.56128425
entropy T*S EENTRO = 0.02597257
eigenvalues EBANDS = -560.61807874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35781166 eV
energy without entropy = -90.38378423 energy(sigma->0) = -90.36646918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4055133E-04 (-0.7572752E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0450168 magnetization
Broyden mixing:
rms(total) = 0.40315E-03 rms(broyden)= 0.40301E-03
rms(prec ) = 0.52394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.7047 4.4829 2.7052 2.4849 2.1002 1.1796 1.1796 0.9522 0.9522 1.1267
1.1267 1.1431 1.1431 0.9187 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.92085425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43327871
PAW double counting = 5717.90275926 -5656.45174408
entropy T*S EENTRO = 0.02597974
eigenvalues EBANDS = -560.61315001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35785221 eV
energy without entropy = -90.38383196 energy(sigma->0) = -90.36651213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1556726E-04 (-0.4063377E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0449635 magnetization
Broyden mixing:
rms(total) = 0.20870E-03 rms(broyden)= 0.20850E-03
rms(prec ) = 0.27425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
7.7409 4.6826 2.7789 2.3110 2.3110 1.1660 1.1660 0.9559 0.9559 1.2230
1.2230 1.1718 1.1718 1.0317 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.92568332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43363597
PAW double counting = 5717.99527817 -5656.54441588
entropy T*S EENTRO = 0.02597941
eigenvalues EBANDS = -560.60854055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35786778 eV
energy without entropy = -90.38384719 energy(sigma->0) = -90.36652758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7239242E-05 (-0.1895611E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0449635 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.63072722
-Hartree energ DENC = -2921.92433200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43354039
PAW double counting = 5717.90813125 -5656.45729435
entropy T*S EENTRO = 0.02597727
eigenvalues EBANDS = -560.60977599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35787502 eV
energy without entropy = -90.38385229 energy(sigma->0) = -90.36653411
--------------------------------------------------------------------------------------------------------
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 -79.6700 2 -79.5317 3 -79.6693 4 -79.6916 5 -93.1061
6 -93.0491 7 -93.0152 8 -92.5863 9 -39.6893 10 -39.6588
11 -39.6120 12 -39.6019 13 -39.5226 14 -39.5182 15 -39.5204
16 -39.3997 17 -39.4928 18 -44.0680
E-fermi : -5.7143 XC(G=0): -2.6461 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.676 -16.757 -0.043 -0.018 0.009 0.054 0.022 -0.011
-16.757 20.562 0.055 0.023 -0.011 -0.069 -0.029 0.014
-0.043 0.055 -10.250 0.020 -0.043 12.661 -0.026 0.058
-0.018 0.023 0.020 -10.252 0.064 -0.026 12.663 -0.086
0.009 -0.011 -0.043 0.064 -10.332 0.058 -0.086 12.771
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-0.011 0.014 0.058 -0.086 12.771 -0.077 0.115 -15.706
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.150 0.061 -0.030 0.060 0.025 -0.012
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0.150 0.139 2.284 -0.039 0.086 0.289 -0.027 0.059
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-0.012 -0.005 0.059 -0.088 0.400 0.017 -0.025 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.26994 1104.63629 -62.73770 -41.42857 -105.69375 -661.18747
Hartree 692.40589 1484.76484 744.74954 -24.65383 -62.55530 -474.23986
E(xc) -204.38633 -203.31271 -204.44973 -0.08790 -0.11975 -0.40045
Local -1191.70756 -3127.56287 -1277.86894 58.96869 163.25788 1121.77071
n-local 16.01293 16.51308 16.31002 -0.36100 -0.06851 0.25646
augment 8.03643 5.66435 8.15108 0.50315 0.24159 0.49766
Kinetic 761.39244 708.53896 765.48578 7.30745 4.71472 12.80542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9830852 -3.2249999 -2.8268923 0.2479924 -0.2231127 -0.4975210
in kB -4.7794316 -5.1670218 -4.5291828 0.3973277 -0.3574661 -0.7971168
external PRESSURE = -4.8252120 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.185E+03 0.587E+02 0.492E+02 -.202E+03 -.660E+02 -.349E+01 0.175E+02 0.726E+01 0.450E-03 -.689E-03 -.127E-03
-.320E+02 -.394E+02 0.133E+03 0.176E+02 0.356E+02 -.142E+03 0.145E+02 0.369E+01 0.878E+01 0.114E-03 0.189E-04 -.152E-03
0.423E+02 0.720E+02 -.164E+03 -.337E+02 -.776E+02 0.179E+03 -.863E+01 0.574E+01 -.146E+02 0.792E-04 -.357E-03 0.129E-03
0.309E+02 -.134E+03 0.251E+02 -.754E+01 0.115E+03 -.471E+02 -.234E+02 0.191E+02 0.220E+02 0.431E-03 0.304E-03 -.234E-03
0.108E+03 0.143E+03 -.335E+01 -.111E+03 -.145E+03 0.307E+01 0.254E+01 0.215E+01 0.322E+00 -.152E-03 -.142E-03 0.219E-03
-.166E+03 0.618E+02 0.364E+02 0.169E+03 -.622E+02 -.365E+02 -.363E+01 0.509E+00 0.583E-02 0.332E-03 0.540E-04 -.181E-03
0.986E+02 -.597E+02 -.145E+03 -.101E+03 0.616E+02 0.148E+03 0.209E+01 -.204E+01 -.229E+01 0.122E-03 -.111E-03 -.137E-03
-.464E+02 -.146E+03 0.536E+02 0.477E+02 0.149E+03 -.543E+02 -.130E+01 -.359E+01 0.644E+00 0.607E-04 0.596E-04 0.126E-04
0.821E+01 0.440E+02 -.248E+02 -.813E+01 -.467E+02 0.265E+02 -.624E-01 0.269E+01 -.170E+01 -.130E-04 -.911E-04 -.170E-04
0.452E+02 0.154E+02 0.270E+02 -.477E+02 -.153E+02 -.290E+02 0.250E+01 -.945E-01 0.192E+01 -.591E-04 -.550E-04 -.287E-05
-.314E+02 0.252E+02 0.373E+02 0.328E+02 -.267E+02 -.398E+02 -.133E+01 0.149E+01 0.249E+01 0.673E-04 -.103E-03 0.102E-05
-.453E+02 0.158E+01 -.281E+02 0.474E+02 -.111E+01 0.304E+02 -.201E+01 -.494E+00 -.235E+01 0.685E-04 -.534E-04 -.122E-04
0.496E+02 -.683E+01 -.156E+02 -.527E+02 0.689E+01 0.157E+02 0.313E+01 -.488E-01 -.155E+00 -.709E-04 -.245E-04 0.859E-05
-.778E+01 -.171E+02 -.472E+02 0.909E+01 0.179E+02 0.500E+02 -.132E+01 -.847E+00 -.275E+01 0.292E-04 0.329E-04 0.500E-04
0.249E+02 -.305E+02 0.234E+02 -.275E+02 0.317E+02 -.240E+02 0.271E+01 -.130E+01 0.577E+00 0.695E-04 0.926E-04 0.326E-04
-.274E+02 -.208E+02 0.325E+02 0.293E+02 0.215E+02 -.348E+02 -.190E+01 -.696E+00 0.231E+01 0.888E-05 0.958E-04 0.514E-05
-.273E+02 -.292E+02 -.233E+02 0.284E+02 0.303E+02 0.258E+02 -.113E+01 -.111E+01 -.261E+01 -.358E-04 0.782E-04 -.487E-04
0.391E+02 -.993E+02 0.350E+01 -.418E+02 0.107E+03 -.410E+01 0.270E+01 -.779E+01 0.579E+00 0.860E-04 -.295E-04 -.197E-05
-----------------------------------------------------------------------------------------------
0.181E+02 -.349E+02 -.205E+02 0.000E+00 0.142E-12 0.533E-14 -.181E+02 0.349E+02 0.205E+02 0.159E-02 -.919E-03 -.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65651 2.42031 4.86733 0.013468 -0.025566 -0.025462
5.26752 4.83346 3.84046 0.006369 -0.098770 -0.034490
3.20450 3.59852 6.82201 -0.007514 0.182876 0.084597
3.22109 6.08549 5.91555 -0.020663 0.091346 0.033194
3.28502 2.35381 5.75921 -0.068986 0.003184 0.043968
5.86831 3.39223 4.33597 -0.042723 0.131333 -0.031560
2.69371 5.12376 7.15753 -0.034600 -0.164184 0.067090
5.39914 6.47475 3.78612 -0.003524 0.160815 0.007486
3.31145 1.09300 6.54495 0.020731 -0.033200 0.002449
2.10292 2.39701 4.85453 -0.001506 -0.005659 -0.048621
6.49547 2.69994 3.18015 0.025518 -0.001919 0.018432
6.83009 3.62651 5.45235 0.022041 -0.029985 -0.015332
1.20432 5.15461 7.23245 -0.004966 0.008166 0.021425
3.31012 5.52620 8.45243 -0.017603 -0.029397 -0.017808
4.07363 7.11398 3.50563 0.125324 -0.126625 -0.001012
6.32831 6.81562 2.66572 0.013744 0.031405 0.012185
5.96189 7.01972 5.06454 -0.029051 -0.054636 -0.093707
2.88685 6.99625 5.87364 0.003940 -0.039185 -0.022833
-----------------------------------------------------------------------------------
total drift: 0.024692 0.006866 -0.032036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3578750193 eV
energy without entropy= -90.3838522873 energy(sigma->0) = -90.36653411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.976 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.245 2.949 0.010 4.204
5 0.671 0.960 0.311 1.943
6 0.670 0.958 0.309 1.937
7 0.674 0.959 0.299 1.932
8 0.685 0.970 0.203 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.442
User time (sec): 157.678
System time (sec): 0.764
Elapsed time (sec): 158.814
Maximum memory used (kb): 894440.
Average memory used (kb): N/A
Minor page faults: 161944
Major page faults: 0
Voluntary context switches: 3637