iterations/neb0_image09_iter240_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 07:42:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.65
3 0.323 0.350 0.676- 5 1.65 7 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.296 0.556- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.915 0.433- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.858 0.467- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472453540 0.215058820 0.494103600
0.570312140 0.451289660 0.404712850
0.322513180 0.349533080 0.675800680
0.375471880 0.579440200 0.542925840
0.333325080 0.214974820 0.581649080
0.606496310 0.296024020 0.445437020
0.300509030 0.512688110 0.672639420
0.511745770 0.596938730 0.452493260
0.334155260 0.096843510 0.671547180
0.218966410 0.210986980 0.486200560
0.659038590 0.228521370 0.324338440
0.705795930 0.296392650 0.556490480
0.155699610 0.543483480 0.659418080
0.358285540 0.567203120 0.798337760
0.315749520 0.914944850 0.432838960
0.474718900 0.673192600 0.330717240
0.614906700 0.666717960 0.534171260
0.279942720 0.858283980 0.467235910
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)
0.47245354 0.21505882 0.49410360
0.57031214 0.45128966 0.40471285
0.32251318 0.34953308 0.67580068
0.37547188 0.57944020 0.54292584
0.33332508 0.21497482 0.58164908
0.60649631 0.29602402 0.44543702
0.30050903 0.51268811 0.67263942
0.51174577 0.59693873 0.45249326
0.33415526 0.09684351 0.67154718
0.21896641 0.21098698 0.48620056
0.65903859 0.22852137 0.32433844
0.70579593 0.29639265 0.55649048
0.15569961 0.54348348 0.65941808
0.35828554 0.56720312 0.79833776
0.31574952 0.91494485 0.43283896
0.47471890 0.67319260 0.33071724
0.61490670 0.66671796 0.53417126
0.27994272 0.85828398 0.46723591
position of ions in cartesian coordinates (Angst):
4.72453540 2.15058820 4.94103600
5.70312140 4.51289660 4.04712850
3.22513180 3.49533080 6.75800680
3.75471880 5.79440200 5.42925840
3.33325080 2.14974820 5.81649080
6.06496310 2.96024020 4.45437020
3.00509030 5.12688110 6.72639420
5.11745770 5.96938730 4.52493260
3.34155260 0.96843510 6.71547180
2.18966410 2.10986980 4.86200560
6.59038590 2.28521370 3.24338440
7.05795930 2.96392650 5.56490480
1.55699610 5.43483480 6.59418080
3.58285540 5.67203120 7.98337760
3.15749520 9.14944850 4.32838960
4.74718900 6.73192600 3.30717240
6.14906700 6.66717960 5.34171260
2.79942720 8.58283980 4.67235910
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
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 : 624
total energy-change (2. order) : 0.3741561E+03 (-0.1428181E+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 = 1067.33556324
-Hartree energ DENC = -2858.61841331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05616083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026860
eigenvalues EBANDS = -267.36225247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15614489 eV
energy without entropy = 374.13587629 energy(sigma->0) = 374.14938869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708397E+03 (-0.3582297E+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 = 1067.33556324
-Hartree energ DENC = -2858.61841331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05616083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146314
eigenvalues EBANDS = -638.18319571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31639618 eV
energy without entropy = 3.31493305 energy(sigma->0) = 3.31590847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000613E+03 (-0.9973224E+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 = 1067.33556324
-Hartree energ DENC = -2858.61841331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05616083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438943
eigenvalues EBANDS = -738.25745968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74494150 eV
energy without entropy = -96.75933093 energy(sigma->0) = -96.74973798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529225E+01 (-0.4518620E+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 = 1067.33556324
-Hartree energ DENC = -2858.61841331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05616083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777186
eigenvalues EBANDS = -742.79006709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27416648 eV
energy without entropy = -101.29193834 energy(sigma->0) = -101.28009043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8877488E-01 (-0.8873543E-01)
number of electron 49.9999904 magnetization
augmentation part 2.7021777 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -2858.61841331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05616083
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742233
eigenvalues EBANDS = -742.87849245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36294136 eV
energy without entropy = -101.38036369 energy(sigma->0) = -101.36874880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681224E+01 (-0.3098854E+01)
number of electron 49.9999916 magnetization
augmentation part 2.1330371 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -2960.68980858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90314054
PAW double counting = 3158.70630939 -3097.10209557
entropy T*S EENTRO = 0.01773578
eigenvalues EBANDS = -637.48771354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68171754 eV
energy without entropy = -92.69945332 energy(sigma->0) = -92.68762947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8706979E+00 (-0.1715086E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0473789 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1133 1.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -2987.06063443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08800147
PAW double counting = 4877.82210808 -4816.34367979
entropy T*S EENTRO = 0.01550588
eigenvalues EBANDS = -612.30303526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81101961 eV
energy without entropy = -91.82652549 energy(sigma->0) = -91.81618824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759231E+00 (-0.5442647E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0660364 magnetization
Broyden mixing:
rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.22113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1941 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3002.67815900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39589982
PAW double counting = 5651.10204226 -5589.63674608
entropy T*S EENTRO = 0.01413431
eigenvalues EBANDS = -597.60298225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43509650 eV
energy without entropy = -91.44923081 energy(sigma->0) = -91.43980794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8072626E-01 (-0.1323363E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0683509 magnetization
Broyden mixing:
rms(total) = 0.42223E-01 rms(broyden)= 0.42202E-01
rms(prec ) = 0.84854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4268 1.0971 1.0971 1.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3018.36496574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39894815
PAW double counting = 5952.07980273 -5890.66753464
entropy T*S EENTRO = 0.01411085
eigenvalues EBANDS = -582.78544602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35437024 eV
energy without entropy = -91.36848109 energy(sigma->0) = -91.35907386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8073014E-02 (-0.4370920E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0577472 magnetization
Broyden mixing:
rms(total) = 0.29918E-01 rms(broyden)= 0.29906E-01
rms(prec ) = 0.52823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
2.4739 2.4739 0.9456 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3028.08688885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78178580
PAW double counting = 5964.75860826 -5903.36153181
entropy T*S EENTRO = 0.01447705
eigenvalues EBANDS = -573.42346210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34629722 eV
energy without entropy = -91.36077427 energy(sigma->0) = -91.35112291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4348065E-02 (-0.1171172E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0645557 magnetization
Broyden mixing:
rms(total) = 0.13172E-01 rms(broyden)= 0.13165E-01
rms(prec ) = 0.29117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
2.7943 1.9316 1.9316 0.9496 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3029.39308913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69833061
PAW double counting = 5888.48147389 -5827.03916834
entropy T*S EENTRO = 0.01442614
eigenvalues EBANDS = -572.08333289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35064529 eV
energy without entropy = -91.36507143 energy(sigma->0) = -91.35545400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3256141E-02 (-0.2807580E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0650685 magnetization
Broyden mixing:
rms(total) = 0.10529E-01 rms(broyden)= 0.10528E-01
rms(prec ) = 0.18789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
3.5327 2.5291 2.0270 1.1470 1.1470 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3032.38655164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79572972
PAW double counting = 5903.76290342 -5842.31703548
entropy T*S EENTRO = 0.01438952
eigenvalues EBANDS = -569.19405140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35390143 eV
energy without entropy = -91.36829095 energy(sigma->0) = -91.35869794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3453191E-02 (-0.1201147E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0632121 magnetization
Broyden mixing:
rms(total) = 0.43579E-02 rms(broyden)= 0.43558E-02
rms(prec ) = 0.89188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
4.2311 2.5211 2.1690 1.4299 0.9446 1.0765 1.1709 1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3033.91487214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80714123
PAW double counting = 5901.96771295 -5840.52185941
entropy T*S EENTRO = 0.01443567
eigenvalues EBANDS = -567.68062737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35735462 eV
energy without entropy = -91.37179029 energy(sigma->0) = -91.36216651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3408969E-02 (-0.7644509E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0624271 magnetization
Broyden mixing:
rms(total) = 0.36733E-02 rms(broyden)= 0.36705E-02
rms(prec ) = 0.58684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
5.3483 2.6525 2.2620 1.4393 0.9244 1.1019 1.1019 1.0628 1.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.58468276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81464293
PAW double counting = 5908.47250186 -5847.02860862
entropy T*S EENTRO = 0.01448198
eigenvalues EBANDS = -567.01981341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36076359 eV
energy without entropy = -91.37524557 energy(sigma->0) = -91.36559092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1118257E-02 (-0.1309833E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0620986 magnetization
Broyden mixing:
rms(total) = 0.32923E-02 rms(broyden)= 0.32920E-02
rms(prec ) = 0.47692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9541
6.0757 2.7819 2.3198 1.9005 0.9543 0.9543 1.1125 1.1125 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.72838036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81757808
PAW double counting = 5909.56228800 -5848.11922264
entropy T*S EENTRO = 0.01446107
eigenvalues EBANDS = -566.87932043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36188185 eV
energy without entropy = -91.37634292 energy(sigma->0) = -91.36670220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1464891E-02 (-0.3174183E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0631427 magnetization
Broyden mixing:
rms(total) = 0.16019E-02 rms(broyden)= 0.15993E-02
rms(prec ) = 0.24121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
6.9475 3.2479 2.5490 2.0049 1.1570 1.1570 1.2606 0.9530 0.9530 1.0355
1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.62336155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80557297
PAW double counting = 5904.00608233 -5842.56054170
entropy T*S EENTRO = 0.01443627
eigenvalues EBANDS = -566.97624949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36334674 eV
energy without entropy = -91.37778301 energy(sigma->0) = -91.36815883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4526430E-03 (-0.5771158E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0632717 magnetization
Broyden mixing:
rms(total) = 0.12609E-02 rms(broyden)= 0.12606E-02
rms(prec ) = 0.16492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0334
7.0792 3.5166 2.5980 2.2853 1.6747 1.0638 1.0638 0.9175 0.9768 0.9768
1.1242 1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.62081756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80473647
PAW double counting = 5904.55513442 -5843.10988245
entropy T*S EENTRO = 0.01444865
eigenvalues EBANDS = -566.97813334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36379938 eV
energy without entropy = -91.37824803 energy(sigma->0) = -91.36861560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2548592E-03 (-0.4341839E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0631068 magnetization
Broyden mixing:
rms(total) = 0.82813E-03 rms(broyden)= 0.82764E-03
rms(prec ) = 0.10242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0548
7.3780 4.1918 2.6480 2.4278 1.7837 0.9874 0.9874 1.1613 1.1613 1.0778
1.0778 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.59546342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80362816
PAW double counting = 5904.43339984 -5842.98824832
entropy T*S EENTRO = 0.01445416
eigenvalues EBANDS = -567.00253910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36405424 eV
energy without entropy = -91.37850839 energy(sigma->0) = -91.36887229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5931064E-04 (-0.7192325E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0629551 magnetization
Broyden mixing:
rms(total) = 0.44173E-03 rms(broyden)= 0.44159E-03
rms(prec ) = 0.58434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.6034 4.3952 2.7223 2.4195 1.8996 1.0478 1.0478 1.1737 1.1737 1.1245
1.1245 0.9845 0.9845 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.60592810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80452670
PAW double counting = 5905.34021754 -5843.89543642
entropy T*S EENTRO = 0.01445393
eigenvalues EBANDS = -566.99266164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36411355 eV
energy without entropy = -91.37856748 energy(sigma->0) = -91.36893153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3107189E-04 (-0.5883269E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0628863 magnetization
Broyden mixing:
rms(total) = 0.17443E-03 rms(broyden)= 0.17404E-03
rms(prec ) = 0.24930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0638
7.8414 4.6765 2.7010 2.7010 1.8988 1.8637 1.0367 1.0367 1.1171 1.1171
1.0849 1.0849 0.9132 0.9423 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.60956144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80498458
PAW double counting = 5905.37325207 -5843.92855181
entropy T*S EENTRO = 0.01445002
eigenvalues EBANDS = -566.98943248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36414462 eV
energy without entropy = -91.37859465 energy(sigma->0) = -91.36896130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1670265E-04 (-0.3613666E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0629159 magnetization
Broyden mixing:
rms(total) = 0.25789E-03 rms(broyden)= 0.25782E-03
rms(prec ) = 0.31916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.9417 4.8435 2.7933 2.7933 2.1773 1.7775 1.0573 1.0573 0.9293 0.9293
1.0370 1.0370 1.1271 1.1271 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.60253930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80458746
PAW double counting = 5905.27276497 -5843.82801095
entropy T*S EENTRO = 0.01444845
eigenvalues EBANDS = -566.99612639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36416133 eV
energy without entropy = -91.37860978 energy(sigma->0) = -91.36897748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2789433E-05 (-0.6177906E-07)
number of electron 49.9999918 magnetization
augmentation part 2.0629159 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.33556324
-Hartree energ DENC = -3034.60300230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80462772
PAW double counting = 5905.30468431 -5843.85991054
entropy T*S EENTRO = 0.01444917
eigenvalues EBANDS = -566.99572689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36416411 eV
energy without entropy = -91.37861328 energy(sigma->0) = -91.36898050
--------------------------------------------------------------------------------------------------------
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 -79.7066 2 -79.7208 3 -79.7304 4 -79.7527 5 -93.1456
6 -93.1436 7 -93.1641 8 -93.1489 9 -39.6758 10 -39.6495
11 -39.6949 12 -39.6504 13 -39.6966 14 -39.7023 15 -40.4035
16 -39.6803 17 -39.6645 18 -40.4066
E-fermi : -5.7152 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3274 2.00000
2 -23.8071 2.00000
3 -23.7999 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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--------------------------------------------------------------------------------------------------------
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 -16.766 -0.039 -0.019 0.002 0.049 0.023 -0.002
-16.766 20.573 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.049
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.669 -0.086
0.002 -0.002 -0.037 0.064 -10.351 0.049 -0.086 12.796
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0.023 -0.030 -0.017 12.669 -0.086 0.022 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.063 -0.006 0.055 0.026 -0.003
0.577 0.140 0.126 0.060 -0.006 0.025 0.012 -0.001
0.136 0.126 2.261 -0.029 0.074 0.276 -0.018 0.050
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-0.003 -0.001 0.050 -0.087 0.416 0.014 -0.025 0.078
------------------------ 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 125.50739 1231.61037 -289.78431 -36.10047 -36.95895 -734.18142
Hartree 823.35378 1679.30105 531.94717 -32.46722 -23.58004 -473.94085
E(xc) -204.56512 -203.96271 -204.83111 0.05620 -0.08770 -0.66425
Local -1527.64273 -3468.12839 -831.97585 70.91417 57.21294 1182.45549
n-local 14.87455 14.00988 15.39197 -0.43725 0.31418 0.99420
augment 7.63430 6.97236 7.96178 0.00588 0.04875 0.79651
Kinetic 750.37131 729.79501 760.76425 -1.94478 3.11088 24.35667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9334496 -2.8693733 -2.9930439 0.0265273 0.0600586 -0.1836468
in kB -4.6999064 -4.5972449 -4.7953871 0.0425014 0.0962245 -0.2942347
external PRESSURE = -4.6975128 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.183E+03 0.576E+02 0.351E+02 -.199E+03 -.652E+02 -.810E+00 0.158E+02 0.766E+01 0.363E-04 0.243E-03 0.291E-03
-.129E+03 -.444E+02 0.160E+03 0.133E+03 0.459E+02 -.178E+03 -.434E+01 -.160E+01 0.177E+02 0.132E-03 0.208E-03 -.385E-03
0.835E+02 0.573E+02 -.188E+03 -.812E+02 -.629E+02 0.207E+03 -.225E+01 0.564E+01 -.191E+02 -.663E-04 -.228E-04 0.542E-03
0.880E+02 -.158E+03 0.164E+02 -.100E+03 0.168E+03 -.246E+02 0.121E+02 -.981E+01 0.809E+01 -.765E-04 0.268E-03 0.369E-04
0.113E+03 0.139E+03 -.179E+02 -.116E+03 -.141E+03 0.178E+02 0.264E+01 0.238E+01 0.117E+00 -.813E-03 0.297E-03 0.832E-03
-.166E+03 0.802E+02 0.411E+02 0.169E+03 -.816E+02 -.410E+02 -.327E+01 0.144E+01 -.107E+00 0.666E-03 0.826E-03 -.375E-03
0.106E+03 -.909E+02 -.132E+03 -.107E+03 0.927E+02 0.134E+03 0.166E+01 -.184E+01 -.213E+01 0.185E-03 -.225E-03 -.758E-04
-.758E+02 -.154E+03 0.598E+02 0.774E+02 0.157E+03 -.605E+02 -.165E+01 -.298E+01 0.657E+00 -.123E-03 -.278E-03 0.408E-05
0.925E+01 0.409E+02 -.310E+02 -.922E+01 -.434E+02 0.329E+02 -.180E-01 0.256E+01 -.194E+01 -.589E-04 -.379E-04 0.677E-04
0.451E+02 0.154E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.242E+01 0.965E-01 0.203E+01 -.710E-04 0.770E-06 0.341E-04
-.290E+02 0.257E+02 0.399E+02 0.301E+02 -.272E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.552E-04 0.783E-05 -.714E-04
-.453E+02 0.915E+01 -.282E+02 0.474E+02 -.914E+01 0.305E+02 -.210E+01 0.157E-02 -.235E+01 0.626E-04 0.409E-04 0.292E-04
0.506E+02 -.168E+02 -.890E+01 -.538E+02 0.175E+02 0.863E+01 0.311E+01 -.664E+00 0.290E+00 0.421E-05 -.849E-05 0.395E-04
-.645E+01 -.235E+02 -.488E+02 0.769E+01 0.247E+02 0.515E+02 -.124E+01 -.117E+01 -.270E+01 0.679E-05 0.861E-05 0.281E-04
-.417E-02 -.130E+02 0.186E+02 0.235E+01 0.167E+02 -.209E+02 -.238E+01 -.375E+01 0.230E+01 0.413E-05 -.529E-04 0.347E-04
0.310E+01 -.320E+02 0.429E+02 -.389E+01 0.336E+02 -.456E+02 0.816E+00 -.166E+01 0.265E+01 0.113E-04 0.120E-04 -.178E-04
-.389E+02 -.331E+02 -.184E+02 0.411E+02 0.346E+02 0.201E+02 -.219E+01 -.148E+01 -.173E+01 -.329E-04 -.831E-07 -.782E-06
0.220E+02 0.787E+01 -.252E+01 -.244E+02 -.116E+02 0.477E+01 0.239E+01 0.379E+01 -.228E+01 0.508E-04 0.133E-04 0.134E-04
-----------------------------------------------------------------------------------------------
-.371E+01 -.828E+01 -.118E+02 -.114E-12 0.853E-13 0.444E-14 0.370E+01 0.826E+01 0.118E+02 -.285E-04 0.130E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72454 2.15059 4.94104 -0.074022 -0.032519 0.037218
5.70312 4.51290 4.04713 0.017392 -0.088612 0.003769
3.22513 3.49533 6.75801 0.004034 0.044152 -0.006896
3.75472 5.79440 5.42926 0.041090 0.010287 -0.063944
3.33325 2.14975 5.81649 0.007039 -0.028026 -0.017790
6.06496 2.96024 4.45437 0.006322 0.051082 -0.020695
3.00509 5.12688 6.72639 -0.039070 -0.048497 0.040871
5.11746 5.96939 4.52493 -0.031929 0.048599 0.015463
3.34155 0.96844 6.71547 0.012208 0.019958 0.013855
2.18966 2.10987 4.86201 0.001139 0.005776 0.008198
6.59039 2.28521 3.24338 0.005927 -0.006111 -0.021848
7.05796 2.96393 5.56490 0.016812 0.012145 0.009079
1.55700 5.43483 6.59418 -0.014410 -0.004713 0.014621
3.58286 5.67203 7.98338 0.001297 -0.000183 0.005909
3.15750 9.14945 4.32839 -0.037671 -0.049505 0.018576
4.74719 6.73193 3.30717 0.027535 -0.004970 0.001029
6.14907 6.66718 5.34171 0.022167 0.011312 -0.003649
2.79943 8.58284 4.67236 0.034139 0.059826 -0.033764
-----------------------------------------------------------------------------------
total drift: -0.017985 -0.011364 0.016190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3641641145 eV
energy without entropy= -91.3786132798 energy(sigma->0) = -91.36898050
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.236 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.671 0.957 0.307 1.935
7 0.673 0.957 0.307 1.936
8 0.672 0.956 0.307 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.079
User time (sec): 158.235
System time (sec): 0.844
Elapsed time (sec): 159.371
Maximum memory used (kb): 890828.
Average memory used (kb): N/A
Minor page faults: 160035
Major page faults: 0
Voluntary context switches: 4297