iterations/neb0_image09_iter226_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 07:02:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.404- 8 1.64 6 1.65
3 0.322 0.349 0.676- 5 1.64 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 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 0.298 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.316 0.914 0.432- 18 0.76
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.281 0.858 0.468- 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)
0.472345760 0.215059590 0.493748130
0.570490080 0.451666580 0.403732620
0.322419050 0.349059250 0.676121070
0.375920950 0.579102060 0.543213750
0.333105840 0.214872500 0.581627650
0.606312060 0.296336300 0.445196840
0.300325940 0.512415550 0.673004770
0.511556100 0.596863960 0.452843140
0.334169500 0.096566260 0.671197570
0.218842750 0.211379730 0.486132020
0.659125560 0.228638750 0.324139590
0.705790300 0.297756980 0.556446400
0.155456600 0.543159710 0.659387500
0.358109650 0.567647910 0.798566230
0.316296930 0.914275860 0.432075470
0.474291030 0.673186580 0.331080150
0.614959280 0.666707340 0.534492220
0.280568730 0.857823050 0.468052480
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)
0.47234576 0.21505959 0.49374813
0.57049008 0.45166658 0.40373262
0.32241905 0.34905925 0.67612107
0.37592095 0.57910206 0.54321375
0.33310584 0.21487250 0.58162765
0.60631206 0.29633630 0.44519684
0.30032594 0.51241555 0.67300477
0.51155610 0.59686396 0.45284314
0.33416950 0.09656626 0.67119757
0.21884275 0.21137973 0.48613202
0.65912556 0.22863875 0.32413959
0.70579030 0.29775698 0.55644640
0.15545660 0.54315971 0.65938750
0.35810965 0.56764791 0.79856623
0.31629693 0.91427586 0.43207547
0.47429103 0.67318658 0.33108015
0.61495928 0.66670734 0.53449222
0.28056873 0.85782305 0.46805248
position of ions in cartesian coordinates (Angst):
4.72345760 2.15059590 4.93748130
5.70490080 4.51666580 4.03732620
3.22419050 3.49059250 6.76121070
3.75920950 5.79102060 5.43213750
3.33105840 2.14872500 5.81627650
6.06312060 2.96336300 4.45196840
3.00325940 5.12415550 6.73004770
5.11556100 5.96863960 4.52843140
3.34169500 0.96566260 6.71197570
2.18842750 2.11379730 4.86132020
6.59125560 2.28638750 3.24139590
7.05790300 2.97756980 5.56446400
1.55456600 5.43159710 6.59387500
3.58109650 5.67647910 7.98566230
3.16296930 9.14275860 4.32075470
4.74291030 6.73186580 3.31080150
6.14959280 6.66707340 5.34492220
2.80568730 8.57823050 4.68052480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4067 (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) : 0.3739249E+03 (-0.1427963E+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 = 1064.96578064
-Hartree energ DENC = -2856.68615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03720100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02043171
eigenvalues EBANDS = -267.13716066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.92491076 eV
energy without entropy = 373.90447905 energy(sigma->0) = 373.91810019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706326E+03 (-0.3580434E+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 = 1064.96578064
-Hartree energ DENC = -2856.68615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03720100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148060
eigenvalues EBANDS = -637.75080275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29231757 eV
energy without entropy = 3.29083697 energy(sigma->0) = 3.29182403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000039E+03 (-0.9967490E+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 = 1064.96578064
-Hartree energ DENC = -2856.68615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03720100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01431226
eigenvalues EBANDS = -737.76753802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71158605 eV
energy without entropy = -96.72589831 energy(sigma->0) = -96.71635680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532320E+01 (-0.4521632E+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 = 1064.96578064
-Hartree energ DENC = -2856.68615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03720100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763112
eigenvalues EBANDS = -742.30317689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24390606 eV
energy without entropy = -101.26153718 energy(sigma->0) = -101.24978310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8913889E-01 (-0.8909806E-01)
number of electron 49.9999923 magnetization
augmentation part 2.7008926 magnetization
Broyden mixing:
rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -2856.68615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03720100
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01728987
eigenvalues EBANDS = -742.39197453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33304495 eV
energy without entropy = -101.35033482 energy(sigma->0) = -101.33880824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8662363E+01 (-0.3098723E+01)
number of electron 49.9999933 magnetization
augmentation part 2.1313448 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -2958.63518894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87597531
PAW double counting = 3154.76577367 -3093.15786338
entropy T*S EENTRO = 0.01729609
eigenvalues EBANDS = -637.13760627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67068169 eV
energy without entropy = -92.68797777 energy(sigma->0) = -92.67644705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8629085E+00 (-0.1716481E+00)
number of electron 49.9999934 magnetization
augmentation part 2.0458630 magnetization
Broyden mixing:
rms(total) = 0.47937E+00 rms(broyden)= 0.47931E+00
rms(prec ) = 0.58288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1146 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -2984.87183796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04987927
PAW double counting = 4865.51539888 -4804.03040071
entropy T*S EENTRO = 0.01513666
eigenvalues EBANDS = -612.08688115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80777316 eV
energy without entropy = -91.82290983 energy(sigma->0) = -91.81281872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3748012E+00 (-0.5452684E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0647980 magnetization
Broyden mixing:
rms(total) = 0.16224E+00 rms(broyden)= 0.16223E+00
rms(prec ) = 0.22098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1937 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3000.42158286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35333366
PAW double counting = 5635.64003385 -5574.16692144
entropy T*S EENTRO = 0.01384565
eigenvalues EBANDS = -597.45261268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43297199 eV
energy without entropy = -91.44681764 energy(sigma->0) = -91.43758721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8065553E-01 (-0.1316941E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0669290 magnetization
Broyden mixing:
rms(total) = 0.42130E-01 rms(broyden)= 0.42109E-01
rms(prec ) = 0.84748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
2.4290 1.0966 1.0966 1.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3016.10886447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35653763
PAW double counting = 5935.80669453 -5874.38680873
entropy T*S EENTRO = 0.01379736
eigenvalues EBANDS = -582.63460462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35231646 eV
energy without entropy = -91.36611382 energy(sigma->0) = -91.35691558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8115799E-02 (-0.4334979E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0563938 magnetization
Broyden mixing:
rms(total) = 0.29830E-01 rms(broyden)= 0.29818E-01
rms(prec ) = 0.52759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4764 2.4764 0.9437 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3025.79659302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73883302
PAW double counting = 5949.49746765 -5888.09264108
entropy T*S EENTRO = 0.01411588
eigenvalues EBANDS = -573.30631494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34420066 eV
energy without entropy = -91.35831654 energy(sigma->0) = -91.34890595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4335931E-02 (-0.1147732E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0630755 magnetization
Broyden mixing:
rms(total) = 0.13146E-01 rms(broyden)= 0.13138E-01
rms(prec ) = 0.29041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.7978 1.9521 1.9521 0.9479 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3027.13985231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65626493
PAW double counting = 5872.46943593 -5811.02002013
entropy T*S EENTRO = 0.01408110
eigenvalues EBANDS = -571.92937795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34853659 eV
energy without entropy = -91.36261769 energy(sigma->0) = -91.35323029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3329298E-02 (-0.2872329E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0637358 magnetization
Broyden mixing:
rms(total) = 0.10740E-01 rms(broyden)= 0.10739E-01
rms(prec ) = 0.18867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
3.4600 2.5208 2.0232 1.1425 1.1425 0.9784 0.9784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3030.11714505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75280852
PAW double counting = 5888.12153800 -5826.66781894
entropy T*S EENTRO = 0.01403420
eigenvalues EBANDS = -569.05621446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35186589 eV
energy without entropy = -91.36590009 energy(sigma->0) = -91.35654396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3369276E-02 (-0.1106508E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0619339 magnetization
Broyden mixing:
rms(total) = 0.43306E-02 rms(broyden)= 0.43287E-02
rms(prec ) = 0.89778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
4.2607 2.5263 2.1711 1.3113 0.9428 1.0921 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3031.58176165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76282082
PAW double counting = 5886.12001821 -5824.66625472
entropy T*S EENTRO = 0.01408071
eigenvalues EBANDS = -567.60507037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35523516 eV
energy without entropy = -91.36931588 energy(sigma->0) = -91.35992874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3209290E-02 (-0.7537544E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0608247 magnetization
Broyden mixing:
rms(total) = 0.39255E-02 rms(broyden)= 0.39226E-02
rms(prec ) = 0.61748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.3244 2.6562 2.2498 1.4223 0.9236 1.1106 1.1106 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.30285502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77352109
PAW double counting = 5893.13346101 -5831.68204329
entropy T*S EENTRO = 0.01413237
eigenvalues EBANDS = -566.89559245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35844445 eV
energy without entropy = -91.37257683 energy(sigma->0) = -91.36315525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1331399E-02 (-0.1393949E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0606650 magnetization
Broyden mixing:
rms(total) = 0.32402E-02 rms(broyden)= 0.32398E-02
rms(prec ) = 0.47251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
6.2914 2.8661 2.3604 1.9407 1.1636 1.1636 0.9377 0.9377 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.43089741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77469662
PAW double counting = 5893.73744340 -5832.28646288
entropy T*S EENTRO = 0.01410633
eigenvalues EBANDS = -566.76959375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35977585 eV
energy without entropy = -91.37388218 energy(sigma->0) = -91.36447796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1495655E-02 (-0.3188690E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0618097 magnetization
Broyden mixing:
rms(total) = 0.16683E-02 rms(broyden)= 0.16659E-02
rms(prec ) = 0.24445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0295
6.8928 3.2410 2.5661 2.0188 1.3292 1.1512 1.1512 0.9411 0.9411 1.0458
1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.33001076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76231882
PAW double counting = 5888.56657380 -5827.11323562
entropy T*S EENTRO = 0.01408733
eigenvalues EBANDS = -566.86193693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36127151 eV
energy without entropy = -91.37535884 energy(sigma->0) = -91.36596729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4567864E-03 (-0.6575941E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0618699 magnetization
Broyden mixing:
rms(total) = 0.12305E-02 rms(broyden)= 0.12301E-02
rms(prec ) = 0.15920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0665
7.0330 3.7391 2.7294 2.3455 1.7635 1.0678 1.0678 1.0983 1.0983 0.9687
0.9687 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.33281416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76194348
PAW double counting = 5888.69498144 -5827.24197597
entropy T*S EENTRO = 0.01410592
eigenvalues EBANDS = -566.85890084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36172829 eV
energy without entropy = -91.37583421 energy(sigma->0) = -91.36643027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2437287E-03 (-0.4359350E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0616654 magnetization
Broyden mixing:
rms(total) = 0.90629E-03 rms(broyden)= 0.90593E-03
rms(prec ) = 0.11098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0666
7.3626 4.2661 2.7089 2.4252 1.8127 0.9700 0.9700 1.1712 1.1712 1.0962
1.0962 0.8935 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.31300907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76126569
PAW double counting = 5888.74835256 -5827.29561753
entropy T*S EENTRO = 0.01410910
eigenvalues EBANDS = -566.87800462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36197202 eV
energy without entropy = -91.37608112 energy(sigma->0) = -91.36667506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3675715E-04 (-0.6570411E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0615064 magnetization
Broyden mixing:
rms(total) = 0.43734E-03 rms(broyden)= 0.43717E-03
rms(prec ) = 0.57937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.5638 4.3687 2.7332 2.3979 1.8648 1.0623 1.0623 1.2157 1.2157 1.1389
1.1389 0.9560 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.32248916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76205469
PAW double counting = 5889.63979026 -5828.18737143
entropy T*S EENTRO = 0.01410570
eigenvalues EBANDS = -566.86903068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36200878 eV
energy without entropy = -91.37611448 energy(sigma->0) = -91.36671068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3034774E-04 (-0.8270722E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0615543 magnetization
Broyden mixing:
rms(total) = 0.20866E-03 rms(broyden)= 0.20811E-03
rms(prec ) = 0.28327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.8045 4.5821 2.6024 2.6024 1.9394 1.5182 1.0362 1.0362 1.1529 1.1529
1.1051 1.1051 0.9081 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.31502704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76182021
PAW double counting = 5889.56321791 -5828.11070700
entropy T*S EENTRO = 0.01410078
eigenvalues EBANDS = -566.87637582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36203913 eV
energy without entropy = -91.37613990 energy(sigma->0) = -91.36673939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1125066E-04 (-0.2227343E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0615443 magnetization
Broyden mixing:
rms(total) = 0.26125E-03 rms(broyden)= 0.26122E-03
rms(prec ) = 0.33097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
7.9011 4.6690 2.6601 2.6601 1.9072 1.9072 1.0453 1.0453 1.1297 1.1297
0.9278 0.9278 1.0249 1.0249 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.31616838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76191980
PAW double counting = 5889.69345517 -5828.24102700
entropy T*S EENTRO = 0.01410106
eigenvalues EBANDS = -566.87526287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36205038 eV
energy without entropy = -91.37615144 energy(sigma->0) = -91.36675073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4516519E-05 (-0.5305687E-07)
number of electron 49.9999934 magnetization
augmentation part 2.0615443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1064.96578064
-Hartree energ DENC = -3032.31510260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76183136
PAW double counting = 5889.76676163 -5828.31433589
entropy T*S EENTRO = 0.01410200
eigenvalues EBANDS = -566.87624324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36205490 eV
energy without entropy = -91.37615689 energy(sigma->0) = -91.36675556
--------------------------------------------------------------------------------------------------------
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 -79.7020 2 -79.7004 3 -79.7461 4 -79.7675 5 -93.1534
6 -93.1410 7 -93.1987 8 -93.1296 9 -39.6871 10 -39.6588
11 -39.6813 12 -39.6350 13 -39.7224 14 -39.7224 15 -40.3714
16 -39.6485 17 -39.6422 18 -40.3750
E-fermi : -5.7110 XC(G=0): -2.6028 alpha+bet : -1.5350
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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
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-16.765 20.572 0.050 0.024 -0.002 -0.063 -0.030 0.003
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-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.795
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.051 -0.087 0.415 0.014 -0.024 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 123.13525 1227.06201 -285.23360 -34.30630 -35.44569 -735.25039
Hartree 821.11614 1676.41397 534.78595 -31.39119 -22.97916 -474.32438
E(xc) -204.51634 -203.91540 -204.76927 0.05599 -0.09038 -0.66582
Local -1523.03008 -3460.99248 -839.08702 68.02420 55.13453 1183.78711
n-local 14.92804 14.05204 15.36176 -0.39021 0.38466 0.96886
augment 7.62761 6.96803 7.95178 0.00079 0.04110 0.80454
Kinetic 750.16674 729.75552 760.27291 -2.04631 3.06279 24.49433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0395784 -3.1232445 -3.1844346 -0.0530240 0.1078429 -0.1857522
in kB -4.8699436 -5.0039916 -5.1020289 -0.0849539 0.1727835 -0.2976079
external PRESSURE = -4.9919880 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.182E+03 0.578E+02 0.349E+02 -.198E+03 -.655E+02 -.748E+00 0.159E+02 0.772E+01 0.860E-04 0.235E-03 0.219E-03
-.128E+03 -.444E+02 0.161E+03 0.133E+03 0.460E+02 -.179E+03 -.453E+01 -.174E+01 0.181E+02 0.157E-03 0.239E-03 -.468E-03
0.831E+02 0.571E+02 -.188E+03 -.809E+02 -.626E+02 0.207E+03 -.228E+01 0.568E+01 -.192E+02 -.494E-04 -.170E-05 0.653E-03
0.881E+02 -.157E+03 0.150E+02 -.100E+03 0.167E+03 -.228E+02 0.120E+02 -.970E+01 0.789E+01 0.371E-05 0.225E-03 0.702E-04
0.113E+03 0.139E+03 -.173E+02 -.116E+03 -.141E+03 0.172E+02 0.275E+01 0.234E+01 0.317E-01 -.782E-03 0.282E-03 0.825E-03
-.166E+03 0.800E+02 0.406E+02 0.169E+03 -.813E+02 -.405E+02 -.326E+01 0.140E+01 -.654E-01 0.638E-03 0.852E-03 -.391E-03
0.106E+03 -.907E+02 -.131E+03 -.107E+03 0.925E+02 0.134E+03 0.174E+01 -.188E+01 -.220E+01 0.141E-03 -.258E-03 0.424E-04
-.763E+02 -.154E+03 0.594E+02 0.778E+02 0.157E+03 -.600E+02 -.142E+01 -.295E+01 0.576E+00 0.306E-06 -.292E-03 -.664E-04
0.919E+01 0.409E+02 -.309E+02 -.916E+01 -.435E+02 0.328E+02 -.245E-01 0.257E+01 -.194E+01 -.621E-04 -.531E-04 0.749E-04
0.451E+02 0.153E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.242E+01 0.851E-01 0.203E+01 -.791E-04 0.114E-06 0.318E-04
-.290E+02 0.257E+02 0.398E+02 0.301E+02 -.272E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.637E-04 0.760E-05 -.897E-04
-.453E+02 0.892E+01 -.282E+02 0.473E+02 -.890E+01 0.305E+02 -.210E+01 -.245E-01 -.233E+01 0.637E-04 0.516E-04 0.334E-04
0.506E+02 -.168E+02 -.879E+01 -.537E+02 0.175E+02 0.850E+01 0.311E+01 -.662E+00 0.298E+00 -.731E-05 -.983E-05 0.545E-04
-.639E+01 -.236E+02 -.486E+02 0.761E+01 0.247E+02 0.513E+02 -.124E+01 -.118E+01 -.269E+01 0.103E-04 0.150E-04 0.375E-04
0.107E+00 -.129E+02 0.189E+02 0.210E+01 0.163E+02 -.212E+02 -.232E+01 -.366E+01 0.236E+01 0.273E-04 -.374E-04 0.301E-04
0.322E+01 -.320E+02 0.429E+02 -.401E+01 0.337E+02 -.455E+02 0.818E+00 -.165E+01 0.264E+01 0.239E-04 0.218E-04 -.340E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.172E+01 -.311E-04 -.377E-06 0.157E-05
0.219E+02 0.755E+01 -.289E+01 -.241E+02 -.111E+02 0.510E+01 0.233E+01 0.369E+01 -.233E+01 0.571E-04 0.645E-05 0.267E-04
-----------------------------------------------------------------------------------------------
-.399E+01 -.825E+01 -.118E+02 0.924E-13 -.995E-13 0.346E-13 0.397E+01 0.823E+01 0.119E+02 0.261E-03 0.128E-02 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72346 2.15060 4.93748 -0.107371 -0.007916 0.072895
5.70490 4.51667 4.03733 -0.004804 -0.124208 0.041819
3.22419 3.49059 6.76121 -0.004438 0.148655 0.021402
3.75921 5.79102 5.43214 -0.121162 -0.055496 0.086244
3.33106 2.14872 5.81628 0.074484 -0.046088 -0.078865
6.06312 2.96336 4.45197 0.040676 0.072798 -0.027091
3.00326 5.12416 6.73005 0.014612 -0.055407 -0.013128
5.11556 5.96864 4.52843 0.102219 0.085619 -0.095957
3.34170 0.96566 6.71198 0.008697 0.012142 0.015904
2.18843 2.11380 4.86132 -0.006382 0.000364 0.005735
6.59126 2.28639 3.24140 -0.000540 0.000264 0.004973
7.05790 2.97757 5.56446 -0.018336 -0.004873 -0.018527
1.55457 5.43160 6.59388 0.004739 -0.008490 0.014180
3.58110 5.67648 7.98566 -0.014124 -0.025529 -0.013396
3.16297 9.14276 4.32075 -0.121220 -0.181192 0.104937
4.74291 6.73187 3.31080 0.031020 0.001227 0.016740
6.14959 6.66707 5.34492 0.004833 -0.005272 -0.017721
2.80569 8.57823 4.68052 0.117096 0.193401 -0.120141
-----------------------------------------------------------------------------------
total drift: -0.022032 -0.016695 0.019490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3620548954 eV
energy without entropy= -91.3761568907 energy(sigma->0) = -91.36675556
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.978 0.005 4.218
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.932
7 0.672 0.954 0.304 1.930
8 0.672 0.958 0.309 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.051
User time (sec): 155.167
System time (sec): 0.884
Elapsed time (sec): 156.202
Maximum memory used (kb): 886048.
Average memory used (kb): N/A
Minor page faults: 175738
Major page faults: 0
Voluntary context switches: 3704