iterations/neb0_image03_iter254_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 08:21:42
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 0.457 0.268 0.488- 6 1.63 5 1.64
2 0.537 0.494 0.368- 6 1.64 8 1.65
3 0.303 0.355 0.695- 5 1.63 7 1.65
4 0.306 0.622 0.633- 18 0.98 7 1.65
5 0.324 0.241 0.580- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.565 0.657 0.363- 17 1.50 15 1.50 16 1.50 2 1.65
9 0.342 0.111 0.649- 5 1.48
10 0.205 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.374 0.541- 6 1.49
13 0.104 0.504 0.745- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.723 0.335- 8 1.50
16 0.663 0.688 0.254- 8 1.50
17 0.624 0.706 0.492- 8 1.50
18 0.264 0.629 0.545- 4 0.98
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)
0.456735030 0.267853730 0.487848890
0.537371070 0.494062610 0.368405890
0.303204190 0.354626340 0.694580540
0.306157040 0.621657000 0.633291680
0.323790010 0.240684040 0.579673020
0.585883910 0.349567600 0.429815870
0.252748380 0.505503280 0.738374550
0.565213520 0.656788000 0.363052390
0.341682890 0.110770580 0.649245760
0.205437400 0.238669920 0.488592100
0.644363790 0.269393760 0.318817640
0.682763760 0.374150700 0.540981090
0.104022110 0.503572660 0.745496930
0.316919340 0.539648990 0.867323440
0.433611530 0.722563320 0.334814450
0.662862000 0.687886300 0.253736330
0.623654200 0.706009420 0.491635140
0.263665950 0.629109820 0.545371900
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)
0.45673503 0.26785373 0.48784889
0.53737107 0.49406261 0.36840589
0.30320419 0.35462634 0.69458054
0.30615704 0.62165700 0.63329168
0.32379001 0.24068404 0.57967302
0.58588391 0.34956760 0.42981587
0.25274838 0.50550328 0.73837455
0.56521352 0.65678800 0.36305239
0.34168289 0.11077058 0.64924576
0.20543740 0.23866992 0.48859210
0.64436379 0.26939376 0.31881764
0.68276376 0.37415070 0.54098109
0.10402211 0.50357266 0.74549693
0.31691934 0.53964899 0.86732344
0.43361153 0.72256332 0.33481445
0.66286200 0.68788630 0.25373633
0.62365420 0.70600942 0.49163514
0.26366595 0.62910982 0.54537190
position of ions in cartesian coordinates (Angst):
4.56735030 2.67853730 4.87848890
5.37371070 4.94062610 3.68405890
3.03204190 3.54626340 6.94580540
3.06157040 6.21657000 6.33291680
3.23790010 2.40684040 5.79673020
5.85883910 3.49567600 4.29815870
2.52748380 5.05503280 7.38374550
5.65213520 6.56788000 3.63052390
3.41682890 1.10770580 6.49245760
2.05437400 2.38669920 4.88592100
6.44363790 2.69393760 3.18817640
6.82763760 3.74150700 5.40981090
1.04022110 5.03572660 7.45496930
3.16919340 5.39648990 8.67323440
4.33611530 7.22563320 3.34814450
6.62862000 6.87886300 2.53736330
6.23654200 7.06009420 4.91635140
2.63665950 6.29109820 5.45371900
--------------------------------------------------------------------------------------------------------
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 1341
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) : 0.3628224E+03 (-0.1432028E+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 = 840.40723973
-Hartree energ DENC = -2635.64907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75190462
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01064992
eigenvalues EBANDS = -274.42310185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.82243328 eV
energy without entropy = 362.81178336 energy(sigma->0) = 362.81888331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3613633E+03 (-0.3503173E+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 = 840.40723973
-Hartree energ DENC = -2635.64907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75190462
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00178143
eigenvalues EBANDS = -635.77748804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.45917860 eV
energy without entropy = 1.45739717 energy(sigma->0) = 1.45858479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9748359E+02 (-0.9717170E+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 = 840.40723973
-Hartree energ DENC = -2635.64907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75190462
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02248174
eigenvalues EBANDS = -733.28177654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02440959 eV
energy without entropy = -96.04689133 energy(sigma->0) = -96.03190350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4255407E+01 (-0.4244925E+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 = 840.40723973
-Hartree energ DENC = -2635.64907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75190462
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02710910
eigenvalues EBANDS = -737.54181063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27981632 eV
energy without entropy = -100.30692542 energy(sigma->0) = -100.28885268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8325046E-01 (-0.8322184E-01)
number of electron 49.9999893 magnetization
augmentation part 2.6738339 magnetization
Broyden mixing:
rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2635.64907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75190462
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02682508
eigenvalues EBANDS = -737.62477707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36306678 eV
energy without entropy = -100.38989186 energy(sigma->0) = -100.37200847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8651743E+01 (-0.3135129E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1089356 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2739.15841936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52250449
PAW double counting = 3104.76017474 -3043.17623307
entropy T*S EENTRO = 0.02537295
eigenvalues EBANDS = -630.72711447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71132380 eV
energy without entropy = -91.73669675 energy(sigma->0) = -91.71978145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8341130E+00 (-0.1789136E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0236329 magnetization
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.59210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1317 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2765.31825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60534359
PAW double counting = 4720.84399732 -4659.36629369
entropy T*S EENTRO = 0.02446194
eigenvalues EBANDS = -605.70885934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87721083 eV
energy without entropy = -90.90167278 energy(sigma->0) = -90.88536481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3911440E+00 (-0.5579030E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0454123 magnetization
Broyden mixing:
rms(total) = 0.16917E+00 rms(broyden)= 0.16915E+00
rms(prec ) = 0.23174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1971 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2780.64787174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86258848
PAW double counting = 5437.14329193 -5375.66951159
entropy T*S EENTRO = 0.02346436
eigenvalues EBANDS = -591.24041918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48606681 eV
energy without entropy = -90.50953118 energy(sigma->0) = -90.49388827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9137264E-01 (-0.1329247E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0488684 magnetization
Broyden mixing:
rms(total) = 0.43536E-01 rms(broyden)= 0.43514E-01
rms(prec ) = 0.88081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.3930 1.1045 1.1045 1.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2796.75834185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89633405
PAW double counting = 5742.45458028 -5681.03451967
entropy T*S EENTRO = 0.02312322
eigenvalues EBANDS = -576.01826113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39469418 eV
energy without entropy = -90.41781740 energy(sigma->0) = -90.40240192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6159547E-02 (-0.4989430E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0380862 magnetization
Broyden mixing:
rms(total) = 0.33905E-01 rms(broyden)= 0.33889E-01
rms(prec ) = 0.57837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.1926 2.1926 0.9096 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2805.50668282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26930589
PAW double counting = 5778.51576847 -5717.10986718
entropy T*S EENTRO = 0.02252903
eigenvalues EBANDS = -567.62197894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38853463 eV
energy without entropy = -90.41106367 energy(sigma->0) = -90.39604431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4282744E-02 (-0.8641912E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0420519 magnetization
Broyden mixing:
rms(total) = 0.11930E-01 rms(broyden)= 0.11925E-01
rms(prec ) = 0.33303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.6542 2.1210 1.0540 1.0540 1.1554 1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2806.14008326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19772229
PAW double counting = 5721.94618682 -5660.50493452
entropy T*S EENTRO = 0.02240689
eigenvalues EBANDS = -566.95650651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39281738 eV
energy without entropy = -90.41522426 energy(sigma->0) = -90.40028634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3363315E-02 (-0.5697673E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0442086 magnetization
Broyden mixing:
rms(total) = 0.12673E-01 rms(broyden)= 0.12668E-01
rms(prec ) = 0.23887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
2.7379 2.7379 1.1872 1.1872 0.9879 1.0484 1.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2808.97448165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28677674
PAW double counting = 5724.92733962 -5663.47629586
entropy T*S EENTRO = 0.02222700
eigenvalues EBANDS = -564.22413746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39618069 eV
energy without entropy = -90.41840769 energy(sigma->0) = -90.40358969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.3933747E-02 (-0.1676076E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0432962 magnetization
Broyden mixing:
rms(total) = 0.88825E-02 rms(broyden)= 0.88807E-02
rms(prec ) = 0.15091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
3.4940 2.3016 2.3016 0.9398 1.0894 1.0894 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2810.15545540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27904489
PAW double counting = 5705.87895798 -5644.42109097
entropy T*S EENTRO = 0.02204609
eigenvalues EBANDS = -563.04600795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40011444 eV
energy without entropy = -90.42216053 energy(sigma->0) = -90.40746313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3075963E-02 (-0.1260244E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0416761 magnetization
Broyden mixing:
rms(total) = 0.60492E-02 rms(broyden)= 0.60471E-02
rms(prec ) = 0.92671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
4.4123 2.4798 2.4798 1.1654 1.1654 1.1045 0.9016 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.56914399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32793899
PAW double counting = 5724.12292388 -5662.66701953
entropy T*S EENTRO = 0.02190070
eigenvalues EBANDS = -561.68218137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40319040 eV
energy without entropy = -90.42509110 energy(sigma->0) = -90.41049063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2266091E-02 (-0.3783614E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0414084 magnetization
Broyden mixing:
rms(total) = 0.32901E-02 rms(broyden)= 0.32892E-02
rms(prec ) = 0.52741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
5.6831 2.7028 2.3037 1.7446 1.0471 1.0471 1.1157 1.1157 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.94201367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32944182
PAW double counting = 5720.75625952 -5659.30156294
entropy T*S EENTRO = 0.02189670
eigenvalues EBANDS = -561.31186884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40545649 eV
energy without entropy = -90.42735319 energy(sigma->0) = -90.41275539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1319998E-02 (-0.4017934E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0427932 magnetization
Broyden mixing:
rms(total) = 0.27392E-02 rms(broyden)= 0.27368E-02
rms(prec ) = 0.39195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
5.9293 2.9402 2.5689 1.6070 1.6070 1.0665 1.0665 1.1302 1.1302 0.9382
0.9382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.81972854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31345400
PAW double counting = 5715.63778120 -5654.18031830
entropy T*S EENTRO = 0.02189608
eigenvalues EBANDS = -561.42225187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40677649 eV
energy without entropy = -90.42867257 energy(sigma->0) = -90.41407518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.8204542E-03 (-0.2024306E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0422291 magnetization
Broyden mixing:
rms(total) = 0.12557E-02 rms(broyden)= 0.12542E-02
rms(prec ) = 0.17229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
6.2747 3.1686 2.4522 2.0492 1.7445 1.0594 1.0594 1.1348 1.1348 0.9939
0.9287 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.91001157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31626234
PAW double counting = 5719.73506979 -5658.27931664
entropy T*S EENTRO = 0.02186061
eigenvalues EBANDS = -561.33385239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40759694 eV
energy without entropy = -90.42945755 energy(sigma->0) = -90.41488381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2000277E-03 (-0.4198575E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0421520 magnetization
Broyden mixing:
rms(total) = 0.11817E-02 rms(broyden)= 0.11814E-02
rms(prec ) = 0.15606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.0774 3.7856 2.6052 2.1822 1.5707 1.0538 1.0538 0.9313 0.9313 1.0845
1.0845 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.87268178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31366635
PAW double counting = 5719.19345164 -5657.73752571
entropy T*S EENTRO = 0.02185089
eigenvalues EBANDS = -561.36894929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40779697 eV
energy without entropy = -90.42964786 energy(sigma->0) = -90.41508060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.8907203E-04 (-0.1479468E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0422550 magnetization
Broyden mixing:
rms(total) = 0.44217E-03 rms(broyden)= 0.44191E-03
rms(prec ) = 0.63291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.2225 4.0554 2.5050 2.3601 1.0730 1.0730 1.3042 1.3042 1.4383 1.1365
1.1365 1.0608 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.85373173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31267864
PAW double counting = 5719.04137762 -5657.58521014
entropy T*S EENTRO = 0.02185586
eigenvalues EBANDS = -561.38724723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40788604 eV
energy without entropy = -90.42974190 energy(sigma->0) = -90.41517133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.7448439E-04 (-0.2054498E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0424343 magnetization
Broyden mixing:
rms(total) = 0.53822E-03 rms(broyden)= 0.53764E-03
rms(prec ) = 0.69179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.5688 4.6657 2.8114 2.5867 1.8760 1.0765 1.0765 1.4309 1.1066 1.1066
1.1058 1.1058 0.9422 0.9317 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.82876406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31140483
PAW double counting = 5718.50864339 -5657.05216776
entropy T*S EENTRO = 0.02186422
eigenvalues EBANDS = -561.41133207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40796053 eV
energy without entropy = -90.42982474 energy(sigma->0) = -90.41524860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2817295E-04 (-0.3948976E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0423876 magnetization
Broyden mixing:
rms(total) = 0.32178E-03 rms(broyden)= 0.32175E-03
rms(prec ) = 0.41009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.7736 4.7413 2.9009 2.5276 1.8633 1.7213 1.0845 1.0845 1.0349 1.0349
1.1258 1.1258 0.9192 0.9192 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.83547951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31202054
PAW double counting = 5718.87976326 -5657.42348752
entropy T*S EENTRO = 0.02185988
eigenvalues EBANDS = -561.40505627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40798870 eV
energy without entropy = -90.42984858 energy(sigma->0) = -90.41527533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4179323E-05 (-0.1808553E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0423876 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.40723973
-Hartree energ DENC = -2811.83868522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31221080
PAW double counting = 5718.97147275 -5657.51523299
entropy T*S EENTRO = 0.02185641
eigenvalues EBANDS = -561.40200555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40799288 eV
energy without entropy = -90.42984929 energy(sigma->0) = -90.41527835
--------------------------------------------------------------------------------------------------------
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 -79.6892 2 -79.5950 3 -79.6326 4 -79.6587 5 -93.0752
6 -93.0936 7 -92.9866 8 -92.7289 9 -39.5931 10 -39.6132
11 -39.6180 12 -39.6202 13 -39.6107 14 -39.6449 15 -39.7269
16 -39.5977 17 -39.6110 18 -43.8994
E-fermi : -5.7610 XC(G=0): -2.6750 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9637 2.00000
3 -23.6109 2.00000
4 -23.3114 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
13.683 -16.765 -0.027 -0.016 0.001 0.034 0.021 -0.001
-16.765 20.572 0.035 0.021 -0.001 -0.044 -0.026 0.002
-0.027 0.035 -10.245 0.025 -0.048 12.654 -0.033 0.064
-0.016 0.021 0.025 -10.258 0.068 -0.033 12.672 -0.090
0.001 -0.001 -0.048 0.068 -10.336 0.064 -0.090 12.777
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0.021 -0.026 -0.033 12.672 -0.090 0.045 -15.573 0.122
-0.001 0.002 0.064 -0.090 12.777 -0.086 0.122 -15.714
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.095 0.055 -0.004 0.038 0.022 -0.002
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-0.002 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -77.41219 863.83294 53.98438 53.52710 -113.27893 -597.09620
Hartree 692.31959 1330.29801 789.22782 21.13982 -59.85498 -443.78558
E(xc) -204.25582 -203.53825 -204.06998 0.09300 -0.15400 -0.21889
Local -1203.82434 -2756.16357 -1418.02530 -71.05538 166.18021 1036.15510
n-local 16.25854 15.82580 17.15157 0.12070 -0.05995 0.38025
augment 7.89099 7.07597 6.84883 -0.14603 0.32621 -0.10409
Kinetic 757.84770 732.29156 743.78604 -3.69829 6.86241 4.50377
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6424777 -2.8444686 -3.5635871 -0.0190829 0.0209606 -0.1656598
in kB -5.8358952 -4.5573431 -5.7094985 -0.0305742 0.0335826 -0.2654164
external PRESSURE = -5.3675789 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
-----------------------------------------------------------------------------------------------
-.325E+02 0.151E+03 0.562E+02 0.330E+02 -.162E+03 -.629E+02 -.473E+00 0.111E+02 0.670E+01 0.163E-03 -.361E-03 -.196E-05
-.185E+02 -.429E+02 0.126E+03 0.354E+01 0.392E+02 -.137E+03 0.151E+02 0.365E+01 0.112E+02 0.518E-03 0.157E-03 0.296E-03
0.456E+02 0.784E+02 -.148E+03 -.398E+02 -.845E+02 0.163E+03 -.581E+01 0.637E+01 -.147E+02 -.260E-03 -.306E-03 0.142E-03
0.169E+01 -.181E+03 -.205E+02 0.262E+02 0.201E+03 0.360E+02 -.281E+02 -.199E+02 -.159E+02 0.198E-03 0.903E-03 0.116E-03
0.933E+02 0.145E+03 0.611E+01 -.958E+02 -.148E+03 -.610E+01 0.249E+01 0.257E+01 -.141E+00 -.181E-03 -.387E-04 0.315E-03
-.156E+03 0.669E+02 0.286E+02 0.160E+03 -.676E+02 -.286E+02 -.366E+01 0.768E+00 -.610E-01 0.415E-03 -.567E-03 0.172E-03
0.949E+02 -.446E+02 -.137E+03 -.967E+02 0.464E+02 0.139E+03 0.191E+01 -.184E+01 -.210E+01 -.105E-04 0.263E-04 -.657E-04
-.471E+02 -.142E+03 0.428E+02 0.482E+02 0.145E+03 -.427E+02 -.103E+01 -.307E+01 -.126E+00 0.542E-04 0.756E-03 0.202E-04
0.275E+01 0.456E+02 -.214E+02 -.236E+01 -.485E+02 0.229E+02 -.391E+00 0.281E+01 -.151E+01 -.571E-04 -.116E-03 0.243E-04
0.434E+02 0.165E+02 0.273E+02 -.458E+02 -.166E+02 -.292E+02 0.247E+01 0.621E-01 0.191E+01 -.926E-04 -.409E-04 -.111E-04
-.293E+02 0.287E+02 0.350E+02 0.305E+02 -.304E+02 -.373E+02 -.124E+01 0.170E+01 0.238E+01 0.706E-04 -.101E-03 0.163E-04
-.434E+02 0.156E+01 -.281E+02 0.454E+02 -.109E+01 0.304E+02 -.201E+01 -.513E+00 -.233E+01 0.769E-04 -.418E-04 0.957E-05
0.488E+02 -.483E+01 -.150E+02 -.520E+02 0.480E+01 0.152E+02 0.314E+01 0.420E-01 -.166E+00 -.881E-04 0.161E-04 0.263E-04
-.856E+01 -.141E+02 -.469E+02 0.997E+01 0.148E+02 0.497E+02 -.142E+01 -.759E+00 -.282E+01 -.117E-04 0.617E-04 0.649E-04
0.245E+02 -.298E+02 0.185E+02 -.271E+02 0.311E+02 -.190E+02 0.268E+01 -.135E+01 0.595E+00 -.339E-04 0.125E-03 0.184E-04
-.278E+02 -.192E+02 0.301E+02 0.297E+02 0.198E+02 -.323E+02 -.201E+01 -.639E+00 0.223E+01 0.193E-04 0.927E-04 -.246E-04
-.246E+02 -.268E+02 -.240E+02 0.257E+02 0.278E+02 0.267E+02 -.120E+01 -.102E+01 -.266E+01 -.243E-04 0.855E-04 -.104E-05
0.493E+02 -.278E+02 0.804E+02 -.525E+02 0.286E+02 -.873E+02 0.332E+01 -.819E+00 0.726E+01 0.302E-04 0.865E-04 0.105E-03
-----------------------------------------------------------------------------------------------
0.162E+02 0.860E+00 0.103E+02 0.568E-13 -.178E-13 -.426E-13 -.163E+02 -.856E+00 -.103E+02 0.786E-03 0.736E-03 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56735 2.67854 4.87849 -0.015231 -0.031983 0.012097
5.37371 4.94063 3.68406 0.072893 -0.020567 0.020453
3.03204 3.54626 6.94581 -0.039152 0.247222 0.160811
3.06157 6.21657 6.33292 -0.180715 0.067369 -0.417902
3.23790 2.40684 5.79673 0.010436 -0.180319 -0.128897
5.85884 3.49568 4.29816 -0.030244 0.133160 -0.020172
2.52748 5.05503 7.38375 0.099086 -0.090387 -0.106726
5.65214 6.56788 3.63052 0.027496 -0.000227 -0.019684
3.41683 1.10771 6.49246 0.003810 -0.032463 -0.010912
2.05437 2.38670 4.88592 0.026491 0.014672 0.013033
6.44364 2.69394 3.18818 -0.003209 -0.003943 0.080415
6.82764 3.74151 5.40981 -0.006642 -0.046178 -0.057542
1.04022 5.03573 7.45497 -0.035901 0.009393 -0.002319
3.16919 5.39649 8.67323 -0.009742 -0.012581 0.044353
4.33612 7.22563 3.34814 0.123396 0.008060 0.040247
6.62862 6.87886 2.53736 -0.114604 -0.015476 0.011758
6.23654 7.06009 4.91635 -0.087283 -0.022415 -0.023020
2.63666 6.29110 5.45372 0.159114 -0.023336 0.404010
-----------------------------------------------------------------------------------
total drift: -0.007564 0.004756 0.003824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4079928804 eV
energy without entropy= -90.4298492902 energy(sigma->0) = -90.41527835
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.234 2.971 0.005 4.211
3 1.235 2.978 0.005 4.218
4 1.246 2.939 0.010 4.195
5 0.670 0.960 0.315 1.944
6 0.669 0.956 0.309 1.934
7 0.675 0.960 0.298 1.932
8 0.686 0.972 0.201 1.859
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
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): 156.420
User time (sec): 155.672
System time (sec): 0.748
Elapsed time (sec): 156.540
Maximum memory used (kb): 884108.
Average memory used (kb): N/A
Minor page faults: 172503
Major page faults: 0
Voluntary context switches: 2415