iterations/neb0_image07_iter161_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 03:59:57
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 0.470 0.241 0.492- 5 1.64 6 1.64
2 0.599 0.467 0.419- 8 1.65 6 1.65
3 0.306 0.348 0.682- 7 1.65 5 1.66
4 0.354 0.546 0.508- 8 1.65 7 1.65
5 0.332 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.306 0.452- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.291 0.510 0.657- 13 1.49 14 1.50 3 1.65 4 1.65
8 0.496 0.594 0.440- 17 1.48 16 1.49 4 1.65 2 1.65
9 0.342 0.100 0.661- 5 1.48
10 0.222 0.215 0.479- 5 1.49
11 0.664 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.549 0.658- 7 1.49
14 0.370 0.586 0.759- 7 1.50
15 0.349 0.892 0.491- 18 0.76
16 0.454 0.655 0.310- 8 1.49
17 0.567 0.691 0.527- 8 1.48
18 0.318 0.832 0.525- 15 0.76
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)
0.470485420 0.241238050 0.492449190
0.598920820 0.466744120 0.418531050
0.306237590 0.348166480 0.682145050
0.354317150 0.545723370 0.508121730
0.332361600 0.222048070 0.578062480
0.616084000 0.305701410 0.451612360
0.291125180 0.510261040 0.656745470
0.496252800 0.594496950 0.439565590
0.341890520 0.100327310 0.661423030
0.221692330 0.214520070 0.479172180
0.664172810 0.236054410 0.329153290
0.712859790 0.282126950 0.564050170
0.146729800 0.548569840 0.658091990
0.369951490 0.586164270 0.759029570
0.348930110 0.891945190 0.490515500
0.453797330 0.654919010 0.310175630
0.566647110 0.691087930 0.526900880
0.317630140 0.832423350 0.525312660
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)
0.47048542 0.24123805 0.49244919
0.59892082 0.46674412 0.41853105
0.30623759 0.34816648 0.68214505
0.35431715 0.54572337 0.50812173
0.33236160 0.22204807 0.57806248
0.61608400 0.30570141 0.45161236
0.29112518 0.51026104 0.65674547
0.49625280 0.59449695 0.43956559
0.34189052 0.10032731 0.66142303
0.22169233 0.21452007 0.47917218
0.66417281 0.23605441 0.32915329
0.71285979 0.28212695 0.56405017
0.14672980 0.54856984 0.65809199
0.36995149 0.58616427 0.75902957
0.34893011 0.89194519 0.49051550
0.45379733 0.65491901 0.31017563
0.56664711 0.69108793 0.52690088
0.31763014 0.83242335 0.52531266
position of ions in cartesian coordinates (Angst):
4.70485420 2.41238050 4.92449190
5.98920820 4.66744120 4.18531050
3.06237590 3.48166480 6.82145050
3.54317150 5.45723370 5.08121730
3.32361600 2.22048070 5.78062480
6.16084000 3.05701410 4.51612360
2.91125180 5.10261040 6.56745470
4.96252800 5.94496950 4.39565590
3.41890520 1.00327310 6.61423030
2.21692330 2.14520070 4.79172180
6.64172810 2.36054410 3.29153290
7.12859790 2.82126950 5.64050170
1.46729800 5.48569840 6.58091990
3.69951490 5.86164270 7.59029570
3.48930110 8.91945190 4.90515500
4.53797330 6.54919010 3.10175630
5.66647110 6.91087930 5.26900880
3.17630140 8.32423350 5.25312660
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4059 (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) : 0.3705482E+03 (-0.1431340E+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 = 1104.08091604
-Hartree energ DENC = -2897.05044496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10782393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00049986
eigenvalues EBANDS = -269.31440792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.54820522 eV
energy without entropy = 370.54870508 energy(sigma->0) = 370.54837184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673408E+03 (-0.3547239E+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 = 1104.08091604
-Hartree energ DENC = -2897.05044496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10782393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00523105
eigenvalues EBANDS = -636.66097303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20737103 eV
energy without entropy = 3.20213997 energy(sigma->0) = 3.20562734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9950110E+02 (-0.9917914E+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 = 1104.08091604
-Hartree energ DENC = -2897.05044496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10782393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01584157
eigenvalues EBANDS = -736.17268749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29373292 eV
energy without entropy = -96.30957449 energy(sigma->0) = -96.29901344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4666084E+01 (-0.4654848E+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 = 1104.08091604
-Hartree energ DENC = -2897.05044496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10782393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985420
eigenvalues EBANDS = -740.84278403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95981683 eV
energy without entropy = -100.97967103 energy(sigma->0) = -100.96643489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9775745E-01 (-0.9768424E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6869869 magnetization
Broyden mixing:
rms(total) = 0.22501E+01 rms(broyden)= 0.22492E+01
rms(prec ) = 0.27516E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -2897.05044496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10782393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957033
eigenvalues EBANDS = -740.94025760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05757427 eV
energy without entropy = -101.07714460 energy(sigma->0) = -101.06409772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8539158E+01 (-0.3047616E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1199808 magnetization
Broyden mixing:
rms(total) = 0.11798E+01 rms(broyden)= 0.11794E+01
rms(prec ) = 0.13113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -2997.95732885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87878887
PAW double counting = 3134.00953390 -3072.37157898
entropy T*S EENTRO = 0.02240360
eigenvalues EBANDS = -636.81630240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.51841661 eV
energy without entropy = -92.54082022 energy(sigma->0) = -92.52588448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8349075E+00 (-0.1720344E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0341755 magnetization
Broyden mixing:
rms(total) = 0.47743E+00 rms(broyden)= 0.47736E+00
rms(prec ) = 0.58098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
1.1156 1.4313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3024.06176213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01528398
PAW double counting = 4815.13746738 -4753.61458993
entropy T*S EENTRO = 0.01984337
eigenvalues EBANDS = -611.89581901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68350909 eV
energy without entropy = -91.70335246 energy(sigma->0) = -91.69012355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3680626E+00 (-0.5244310E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0537299 magnetization
Broyden mixing:
rms(total) = 0.16427E+00 rms(broyden)= 0.16426E+00
rms(prec ) = 0.22310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.1997 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3039.43230833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28637425
PAW double counting = 5561.23823813 -5499.72161423
entropy T*S EENTRO = 0.01693037
eigenvalues EBANDS = -597.41913391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31544647 eV
energy without entropy = -91.33237685 energy(sigma->0) = -91.32108993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8172825E-01 (-0.1304060E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0558544 magnetization
Broyden mixing:
rms(total) = 0.42091E-01 rms(broyden)= 0.42070E-01
rms(prec ) = 0.84624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
2.4141 1.0968 1.0968 1.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3055.22284843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28618372
PAW double counting = 5858.46129658 -5796.99798751
entropy T*S EENTRO = 0.01628466
eigenvalues EBANDS = -582.49271447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23371822 eV
energy without entropy = -91.25000288 energy(sigma->0) = -91.23914644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8441037E-02 (-0.4013764E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0459198 magnetization
Broyden mixing:
rms(total) = 0.28898E-01 rms(broyden)= 0.28888E-01
rms(prec ) = 0.52496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
2.4910 2.4910 0.9613 1.1692 1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3064.55951183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65070991
PAW double counting = 5871.22037242 -5809.77074887
entropy T*S EENTRO = 0.01671901
eigenvalues EBANDS = -573.49888506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22527719 eV
energy without entropy = -91.24199619 energy(sigma->0) = -91.23085019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4208333E-02 (-0.1098263E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0523819 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13742E-01
rms(prec ) = 0.29456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
2.7345 1.9831 1.6566 0.9708 1.1794 1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3066.32202518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58375167
PAW double counting = 5794.37938032 -5732.88527656
entropy T*S EENTRO = 0.01687644
eigenvalues EBANDS = -571.71825944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22948552 eV
energy without entropy = -91.24636195 energy(sigma->0) = -91.23511100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2634355E-02 (-0.2429057E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0514075 magnetization
Broyden mixing:
rms(total) = 0.87770E-02 rms(broyden)= 0.87762E-02
rms(prec ) = 0.18657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
3.5082 2.5333 1.9849 1.1477 1.1477 0.9702 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3069.12449515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68405228
PAW double counting = 5813.64690804 -5752.15375717
entropy T*S EENTRO = 0.01677411
eigenvalues EBANDS = -569.01766921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23211987 eV
energy without entropy = -91.24889398 energy(sigma->0) = -91.23771124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3906489E-02 (-0.1383241E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0510956 magnetization
Broyden mixing:
rms(total) = 0.54488E-02 rms(broyden)= 0.54472E-02
rms(prec ) = 0.10003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
3.7140 2.4675 2.1315 0.9329 1.1214 1.1214 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3070.78058026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68869776
PAW double counting = 5805.41018092 -5743.91067750
entropy T*S EENTRO = 0.01676216
eigenvalues EBANDS = -567.37647667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23602636 eV
energy without entropy = -91.25278852 energy(sigma->0) = -91.24161375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2554997E-02 (-0.4627603E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0509631 magnetization
Broyden mixing:
rms(total) = 0.32116E-02 rms(broyden)= 0.32100E-02
rms(prec ) = 0.62542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8462
5.0233 2.5669 2.3717 0.9174 1.0599 1.2016 1.2016 1.1370 1.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.26129301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69470198
PAW double counting = 5810.97963700 -5749.48181855
entropy T*S EENTRO = 0.01693454
eigenvalues EBANDS = -566.90281054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23858136 eV
energy without entropy = -91.25551590 energy(sigma->0) = -91.24422621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1981000E-02 (-0.3030801E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0499821 magnetization
Broyden mixing:
rms(total) = 0.30673E-02 rms(broyden)= 0.30662E-02
rms(prec ) = 0.46203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
5.7127 2.6979 2.3279 1.7704 0.9347 0.9347 1.0979 1.0979 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.70289422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70507629
PAW double counting = 5816.78708064 -5755.29237734
entropy T*S EENTRO = 0.01694962
eigenvalues EBANDS = -566.47046457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24056236 eV
energy without entropy = -91.25751198 energy(sigma->0) = -91.24621223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1223189E-02 (-0.1281242E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0501618 magnetization
Broyden mixing:
rms(total) = 0.15403E-02 rms(broyden)= 0.15399E-02
rms(prec ) = 0.25118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
6.7188 3.1100 2.4912 2.0914 1.0685 1.0685 1.1685 1.1685 1.1497 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.68455995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69702818
PAW double counting = 5813.53678181 -5752.04143651
entropy T*S EENTRO = 0.01691571
eigenvalues EBANDS = -566.48258202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24178555 eV
energy without entropy = -91.25870126 energy(sigma->0) = -91.24742412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7612003E-03 (-0.1059707E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0508084 magnetization
Broyden mixing:
rms(total) = 0.11866E-02 rms(broyden)= 0.11858E-02
rms(prec ) = 0.16315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0680
7.2460 3.6844 2.5822 2.1988 1.7833 1.0861 1.0861 1.1407 1.1407 0.9748
0.9748 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.58854088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68959751
PAW double counting = 5810.73134175 -5749.23441908
entropy T*S EENTRO = 0.01689739
eigenvalues EBANDS = -566.57349069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24254675 eV
energy without entropy = -91.25944414 energy(sigma->0) = -91.24817921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2867123E-03 (-0.3436987E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0505757 magnetization
Broyden mixing:
rms(total) = 0.43662E-03 rms(broyden)= 0.43625E-03
rms(prec ) = 0.58682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0882
7.4950 4.2304 2.6875 2.5069 1.8091 1.0721 1.0721 1.1616 1.1616 1.1378
1.0230 0.9419 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.59857396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69113141
PAW double counting = 5811.50870375 -5750.01211696
entropy T*S EENTRO = 0.01692253
eigenvalues EBANDS = -566.56496748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24283346 eV
energy without entropy = -91.25975599 energy(sigma->0) = -91.24847431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7931708E-04 (-0.9527776E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0505185 magnetization
Broyden mixing:
rms(total) = 0.34829E-03 rms(broyden)= 0.34821E-03
rms(prec ) = 0.46035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0526
7.7118 4.3934 2.6384 2.4879 1.7885 1.0917 1.0917 1.4446 1.1636 1.1636
0.9706 0.9706 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.58741553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69062512
PAW double counting = 5811.73832945 -5750.24163895
entropy T*S EENTRO = 0.01692056
eigenvalues EBANDS = -566.57580066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24291278 eV
energy without entropy = -91.25983334 energy(sigma->0) = -91.24855296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2076974E-04 (-0.2552984E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0504981 magnetization
Broyden mixing:
rms(total) = 0.17406E-03 rms(broyden)= 0.17397E-03
rms(prec ) = 0.24209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0343
7.7994 4.6042 2.7343 2.4912 1.9372 1.5488 1.1228 1.1228 1.1189 1.1189
0.9114 0.9813 0.9813 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.59124486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69091085
PAW double counting = 5812.01709019 -5750.52052279
entropy T*S EENTRO = 0.01690722
eigenvalues EBANDS = -566.57214139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24293355 eV
energy without entropy = -91.25984076 energy(sigma->0) = -91.24856929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1422397E-04 (-0.3406907E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0504934 magnetization
Broyden mixing:
rms(total) = 0.22663E-03 rms(broyden)= 0.22648E-03
rms(prec ) = 0.29145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.8394 4.7254 2.7690 2.4977 1.9343 1.6362 1.1294 1.1294 1.1489 1.1489
1.1279 1.1279 0.9904 0.9904 0.9061 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.58994240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69087440
PAW double counting = 5811.97757585 -5750.48101644
entropy T*S EENTRO = 0.01690137
eigenvalues EBANDS = -566.57340779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24294777 eV
energy without entropy = -91.25984914 energy(sigma->0) = -91.24858156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3645958E-05 (-0.7792303E-07)
number of electron 50.0000043 magnetization
augmentation part 2.0504934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.08091604
-Hartree energ DENC = -3071.58949351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69085376
PAW double counting = 5811.99771121 -5750.50116460
entropy T*S EENTRO = 0.01690857
eigenvalues EBANDS = -566.57383408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24295142 eV
energy without entropy = -91.25985999 energy(sigma->0) = -91.24858761
--------------------------------------------------------------------------------------------------------
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 -79.7198 2 -79.7204 3 -79.6830 4 -79.7195 5 -93.1213
6 -93.2215 7 -93.1960 8 -93.1686 9 -39.7098 10 -39.6370
11 -39.6592 12 -39.6680 13 -39.7529 14 -39.7206 15 -40.5404
16 -39.6909 17 -39.7338 18 -40.5497
E-fermi : -5.7487 XC(G=0): -2.5817 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3365 2.00000
2 -23.7995 2.00000
3 -23.7492 2.00000
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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
13.688 -16.772 -0.022 -0.023 -0.003 0.027 0.029 0.004
-16.772 20.581 0.027 0.029 0.004 -0.035 -0.037 -0.005
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-0.003 0.004 -0.041 0.062 -10.361 0.055 -0.082 12.810
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total augmentation occupancy for first ion, spin component: 1
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0.003 0.002 0.056 -0.084 0.430 0.016 -0.024 0.083
------------------------ 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 336.76726 1117.36234 -350.05081 -55.39257 -127.16248 -708.71506
Hartree 986.49226 1598.76264 486.33330 -45.06425 -83.12408 -461.13230
E(xc) -204.28153 -203.90066 -204.65684 0.06191 -0.16075 -0.64245
Local -1898.00040 -3278.06333 -725.77591 103.02680 204.39602 1145.87706
n-local 15.27484 15.05340 14.78050 -1.03071 0.42682 1.20405
augment 7.34471 7.00882 7.89222 0.05510 0.11232 0.71376
Kinetic 744.91511 733.08920 760.83497 -1.28125 5.75123 22.34294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9546835 -3.1545309 -3.1094992 0.3750255 0.2390822 -0.3520089
in kB -6.3361042 -5.0541180 -4.9819691 0.6008574 0.3830521 -0.5639807
external PRESSURE = -5.4573971 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 0.172E+03 0.658E+02 0.312E+02 -.181E+03 -.753E+02 0.147E+01 0.879E+01 0.943E+01 -.496E-05 -.158E-03 -.730E-04
-.187E+03 -.681E+02 0.114E+03 0.203E+03 0.744E+02 -.124E+03 -.162E+02 -.643E+01 0.103E+02 0.372E-03 0.140E-03 -.336E-03
0.962E+02 0.642E+02 -.214E+03 -.980E+02 -.719E+02 0.238E+03 0.175E+01 0.771E+01 -.241E+02 -.961E-04 0.249E-03 -.457E-03
0.125E+03 -.117E+03 0.761E+02 -.140E+03 0.115E+03 -.916E+02 0.152E+02 0.225E+01 0.157E+02 -.286E-03 0.995E-04 -.798E-04
0.103E+03 0.152E+03 -.129E+02 -.105E+03 -.155E+03 0.125E+02 0.237E+01 0.290E+01 0.392E+00 -.169E-03 -.452E-03 -.186E-03
-.166E+03 0.905E+02 0.340E+02 0.169E+03 -.930E+02 -.344E+02 -.287E+01 0.242E+01 0.340E+00 0.206E-03 0.766E-03 -.271E-03
0.101E+03 -.110E+03 -.130E+03 -.101E+03 0.112E+03 0.131E+03 0.672E+00 -.188E+01 -.155E+01 0.229E-04 0.685E-03 -.291E-03
-.529E+02 -.161E+03 0.712E+02 0.531E+02 0.165E+03 -.713E+02 -.214E+00 -.388E+01 -.694E-01 0.155E-03 -.494E-03 -.149E-04
0.607E+01 0.427E+02 -.288E+02 -.585E+01 -.455E+02 0.307E+02 -.205E+00 0.267E+01 -.184E+01 -.195E-04 -.102E-03 0.122E-04
0.439E+02 0.191E+02 0.291E+02 -.463E+02 -.193E+02 -.312E+02 0.236E+01 0.161E+00 0.213E+01 -.314E-04 -.166E-04 -.632E-05
-.276E+02 0.271E+02 0.398E+02 0.286E+02 -.285E+02 -.424E+02 -.103E+01 0.150E+01 0.262E+01 0.267E-04 0.995E-05 -.472E-04
-.422E+02 0.150E+02 -.286E+02 0.441E+02 -.153E+02 0.308E+02 -.200E+01 0.528E+00 -.230E+01 0.398E-04 0.344E-04 0.118E-04
0.488E+02 -.197E+02 -.123E+02 -.518E+02 0.204E+02 0.124E+02 0.306E+01 -.808E+00 -.311E-01 -.464E-05 0.310E-04 0.235E-04
-.116E+02 -.298E+02 -.451E+02 0.131E+02 0.313E+02 0.472E+02 -.165E+01 -.160E+01 -.212E+01 -.501E-06 0.742E-04 0.267E-04
-.168E+01 -.184E+02 0.131E+02 0.364E+01 0.221E+02 -.153E+02 -.204E+01 -.391E+01 0.228E+01 0.200E-04 -.137E-04 0.354E-04
0.632E+01 -.292E+02 0.464E+02 -.704E+01 0.304E+02 -.492E+02 0.971E+00 -.131E+01 0.274E+01 0.152E-04 0.175E-04 -.306E-04
-.295E+02 -.403E+02 -.190E+02 0.311E+02 0.425E+02 0.210E+02 -.154E+01 -.210E+01 -.189E+01 -.259E-04 0.166E-04 0.336E-06
0.182E+02 0.122E+01 -.892E+01 -.202E+02 -.491E+01 0.111E+02 0.207E+01 0.388E+01 -.228E+01 0.411E-04 0.208E-04 0.245E-04
-----------------------------------------------------------------------------------------------
-.221E+01 -.109E+02 -.973E+01 -.213E-13 0.728E-13 0.515E-13 0.222E+01 0.109E+02 0.971E+01 0.260E-03 0.907E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70485 2.41238 4.92449 0.232479 -0.058262 -0.009158
5.98921 4.66744 4.18531 -0.087535 -0.116351 0.066243
3.06238 3.48166 6.82145 0.030876 0.000219 -0.070461
3.54317 5.45723 5.08122 -0.051089 0.084876 0.195121
3.32362 2.22048 5.78062 -0.048057 0.094211 0.057350
6.16084 3.05701 4.51612 -0.106294 -0.049842 -0.029152
2.91125 5.10261 6.56745 0.077947 0.192460 -0.044232
4.96253 5.94497 4.39566 -0.090744 -0.152500 -0.153435
3.41891 1.00327 6.61423 0.020325 -0.086278 0.058370
2.21692 2.14520 4.79172 -0.067741 -0.028103 0.001582
6.64173 2.36054 3.29153 -0.040428 0.089516 -0.001140
7.12860 2.82127 5.64050 -0.146047 0.212404 -0.109666
1.46730 5.48570 6.58092 0.135344 -0.048928 -0.024812
3.69951 5.86164 7.59030 -0.119553 -0.162437 0.012596
3.48930 8.91945 4.90516 -0.088935 -0.168248 0.093289
4.53797 6.54919 3.10176 0.253497 -0.105365 -0.026850
5.66647 6.91088 5.26901 0.037112 0.114467 0.095798
3.17630 8.32423 5.25313 0.058842 0.188161 -0.111442
-----------------------------------------------------------------------------------
total drift: 0.006399 0.031491 -0.026281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2429514182 eV
energy without entropy= -91.2598599920 energy(sigma->0) = -91.24858761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.959 0.006 4.206
4 1.239 2.964 0.005 4.209
5 0.673 0.957 0.305 1.936
6 0.669 0.945 0.301 1.914
7 0.675 0.954 0.298 1.926
8 0.674 0.952 0.300 1.926
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.69 1.22 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.471
User time (sec): 158.604
System time (sec): 0.868
Elapsed time (sec): 159.686
Maximum memory used (kb): 890100.
Average memory used (kb): N/A
Minor page faults: 172294
Major page faults: 0
Voluntary context switches: 2877