iterations/neb0_image08_iter186_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 05:10:03
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.569 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.48 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.48
15 0.315 0.897 0.469- 18 0.75
16 0.470 0.663 0.324- 8 1.48
17 0.605 0.685 0.528- 8 1.49
18 0.272 0.837 0.453- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471016210 0.227824880 0.493231490
0.589206640 0.457913740 0.412546860
0.313860170 0.348012400 0.679488150
0.377271010 0.568619980 0.538452490
0.330019990 0.220442090 0.576634140
0.611927910 0.299557660 0.449989490
0.300605580 0.512069220 0.672002730
0.512544040 0.597961110 0.449904880
0.330965230 0.097428180 0.659190490
0.218311550 0.221498610 0.478149330
0.663437810 0.231052690 0.328807760
0.708049880 0.290856100 0.563382410
0.157282000 0.549758150 0.661840800
0.363259740 0.567906370 0.794477580
0.314952800 0.897164020 0.468805050
0.470380530 0.662584990 0.323576320
0.604974310 0.684507440 0.527703180
0.272020850 0.837360260 0.452874630
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)
0.47101621 0.22782488 0.49323149
0.58920664 0.45791374 0.41254686
0.31386017 0.34801240 0.67948815
0.37727101 0.56861998 0.53845249
0.33001999 0.22044209 0.57663414
0.61192791 0.29955766 0.44998949
0.30060558 0.51206922 0.67200273
0.51254404 0.59796111 0.44990488
0.33096523 0.09742818 0.65919049
0.21831155 0.22149861 0.47814933
0.66343781 0.23105269 0.32880776
0.70804988 0.29085610 0.56338241
0.15728200 0.54975815 0.66184080
0.36325974 0.56790637 0.79447758
0.31495280 0.89716402 0.46880505
0.47038053 0.66258499 0.32357632
0.60497431 0.68450744 0.52770318
0.27202085 0.83736026 0.45287463
position of ions in cartesian coordinates (Angst):
4.71016210 2.27824880 4.93231490
5.89206640 4.57913740 4.12546860
3.13860170 3.48012400 6.79488150
3.77271010 5.68619980 5.38452490
3.30019990 2.20442090 5.76634140
6.11927910 2.99557660 4.49989490
3.00605580 5.12069220 6.72002730
5.12544040 5.97961110 4.49904880
3.30965230 0.97428180 6.59190490
2.18311550 2.21498610 4.78149330
6.63437810 2.31052690 3.28807760
7.08049880 2.90856100 5.63382410
1.57282000 5.49758150 6.61840800
3.63259740 5.67906370 7.94477580
3.14952800 8.97164020 4.68805050
4.70380530 6.62584990 3.23576320
6.04974310 6.84507440 5.27703180
2.72020850 8.37360260 4.52874630
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4053 (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) : 0.3743728E+03 (-0.1428372E+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 = 1074.56920231
-Hartree energ DENC = -2865.25522638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09536579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00852117
eigenvalues EBANDS = -267.76985658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37282430 eV
energy without entropy = 374.36430313 energy(sigma->0) = 374.36998391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707785E+03 (-0.3585400E+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 = 1074.56920231
-Hartree energ DENC = -2865.25522638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09536579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167010
eigenvalues EBANDS = -638.54146378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59436603 eV
energy without entropy = 3.59269593 energy(sigma->0) = 3.59380933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002712E+03 (-0.9996695E+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 = 1074.56920231
-Hartree energ DENC = -2865.25522638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09536579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440835
eigenvalues EBANDS = -738.82538194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67681388 eV
energy without entropy = -96.69122223 energy(sigma->0) = -96.68161667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4595623E+01 (-0.4583370E+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 = 1074.56920231
-Hartree energ DENC = -2865.25522638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09536579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789937
eigenvalues EBANDS = -743.42449584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27243676 eV
energy without entropy = -101.29033613 energy(sigma->0) = -101.27840322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9026275E-01 (-0.9020830E-01)
number of electron 50.0000108 magnetization
augmentation part 2.7035081 magnetization
Broyden mixing:
rms(total) = 0.22765E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.27794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -2865.25522638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09536579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755573
eigenvalues EBANDS = -743.51441495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36269951 eV
energy without entropy = -101.38025524 energy(sigma->0) = -101.36855142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8697353E+01 (-0.3092393E+01)
number of electron 50.0000093 magnetization
augmentation part 2.1358434 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -2967.36830914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94613277
PAW double counting = 3165.50593651 -3103.90594358
entropy T*S EENTRO = 0.02041186
eigenvalues EBANDS = -638.06792846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66534655 eV
energy without entropy = -92.68575841 energy(sigma->0) = -92.67215050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8747124E+00 (-0.1726110E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0493465 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1157 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -2994.05256910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14843422
PAW double counting = 4897.34491413 -4835.87737599
entropy T*S EENTRO = 0.01724677
eigenvalues EBANDS = -612.57563766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79063412 eV
energy without entropy = -91.80788090 energy(sigma->0) = -91.79638305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757968E+00 (-0.5450426E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0680194 magnetization
Broyden mixing:
rms(total) = 0.16161E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.22005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1924 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3009.69134231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45702539
PAW double counting = 5675.41915536 -5613.96514614
entropy T*S EENTRO = 0.01499537
eigenvalues EBANDS = -597.85387853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41483737 eV
energy without entropy = -91.42983273 energy(sigma->0) = -91.41983582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7994729E-01 (-0.1309148E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0706134 magnetization
Broyden mixing:
rms(total) = 0.42008E-01 rms(broyden)= 0.41987E-01
rms(prec ) = 0.84368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
2.4322 1.1000 1.1000 1.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3025.29358229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45387970
PAW double counting = 5975.16151384 -5913.76058951
entropy T*S EENTRO = 0.01487144
eigenvalues EBANDS = -583.11533676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33489007 eV
energy without entropy = -91.34976151 energy(sigma->0) = -91.33984722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8069450E-02 (-0.4420491E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0599480 magnetization
Broyden mixing:
rms(total) = 0.30115E-01 rms(broyden)= 0.30102E-01
rms(prec ) = 0.52536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.5013 2.5013 0.9530 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3035.12041759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84351895
PAW double counting = 5989.91440230 -5928.52906714
entropy T*S EENTRO = 0.01531873
eigenvalues EBANDS = -573.65492938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32682062 eV
energy without entropy = -91.34213935 energy(sigma->0) = -91.33192687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4739286E-02 (-0.1306046E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0671601 magnetization
Broyden mixing:
rms(total) = 0.14345E-01 rms(broyden)= 0.14337E-01
rms(prec ) = 0.29254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
2.8152 1.9564 1.9564 0.9490 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3036.33943309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74945659
PAW double counting = 5907.72695681 -5846.29427418
entropy T*S EENTRO = 0.01527511
eigenvalues EBANDS = -572.39389465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33155991 eV
energy without entropy = -91.34683502 energy(sigma->0) = -91.33665161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2988566E-02 (-0.2761278E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0672099 magnetization
Broyden mixing:
rms(total) = 0.10183E-01 rms(broyden)= 0.10182E-01
rms(prec ) = 0.18449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7805
3.5924 2.4726 2.1448 1.1586 1.1586 0.9558 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3039.29034944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85384973
PAW double counting = 5929.55574922 -5868.12189516
entropy T*S EENTRO = 0.01527364
eigenvalues EBANDS = -569.55152998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33454847 eV
energy without entropy = -91.34982211 energy(sigma->0) = -91.33963969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3406955E-02 (-0.1545669E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0649467 magnetization
Broyden mixing:
rms(total) = 0.45076E-02 rms(broyden)= 0.45044E-02
rms(prec ) = 0.89200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
3.9366 2.3333 2.3333 1.4959 0.9460 1.1227 1.1847 1.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3040.92968549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87114440
PAW double counting = 5928.16257404 -5866.72914916
entropy T*S EENTRO = 0.01533402
eigenvalues EBANDS = -567.93252674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33795543 eV
energy without entropy = -91.35328945 energy(sigma->0) = -91.34306677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3714374E-02 (-0.1038441E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0657762 magnetization
Broyden mixing:
rms(total) = 0.43634E-02 rms(broyden)= 0.43609E-02
rms(prec ) = 0.65239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
5.2871 2.6234 2.3235 1.5611 1.1057 1.1057 0.9099 0.9964 0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.34654786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86354738
PAW double counting = 5930.22684340 -5868.79290296
entropy T*S EENTRO = 0.01536235
eigenvalues EBANDS = -567.51232562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34166980 eV
energy without entropy = -91.35703215 energy(sigma->0) = -91.34679059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7317160E-03 (-0.2321771E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0648143 magnetization
Broyden mixing:
rms(total) = 0.33754E-02 rms(broyden)= 0.33746E-02
rms(prec ) = 0.49232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
5.7216 2.7168 2.1645 1.9130 1.1395 1.1395 0.9437 0.9437 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.59142536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87275296
PAW double counting = 5933.82669000 -5872.39541464
entropy T*S EENTRO = 0.01536654
eigenvalues EBANDS = -567.27472451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34240152 eV
energy without entropy = -91.35776806 energy(sigma->0) = -91.34752370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8582371E-03 (-0.2088952E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0650309 magnetization
Broyden mixing:
rms(total) = 0.12159E-02 rms(broyden)= 0.12134E-02
rms(prec ) = 0.23870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
6.7300 3.1081 2.5282 1.9536 1.1634 1.1634 1.1630 0.9660 0.9596 0.9786
0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.54285199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86586833
PAW double counting = 5930.45244310 -5869.01965823
entropy T*S EENTRO = 0.01534824
eigenvalues EBANDS = -567.31876270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34325976 eV
energy without entropy = -91.35860800 energy(sigma->0) = -91.34837584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8800707E-03 (-0.9096381E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0652266 magnetization
Broyden mixing:
rms(total) = 0.12911E-02 rms(broyden)= 0.12909E-02
rms(prec ) = 0.17495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
6.9874 3.4055 2.5321 2.0956 1.7410 1.1515 1.1515 0.9532 0.9532 0.9097
0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.52917009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86380617
PAW double counting = 5930.57139648 -5869.13820725
entropy T*S EENTRO = 0.01534111
eigenvalues EBANDS = -567.33165975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34413983 eV
energy without entropy = -91.35948094 energy(sigma->0) = -91.34925353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2804943E-03 (-0.2821353E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0653756 magnetization
Broyden mixing:
rms(total) = 0.99487E-03 rms(broyden)= 0.99470E-03
rms(prec ) = 0.12737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0746
7.3419 4.2218 2.5909 2.5909 1.7897 0.9968 0.9968 1.1790 1.1790 1.1111
1.1111 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.47312760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86071068
PAW double counting = 5928.79421173 -5867.36032838
entropy T*S EENTRO = 0.01534339
eigenvalues EBANDS = -567.38558363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34442032 eV
energy without entropy = -91.35976371 energy(sigma->0) = -91.34953478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1250899E-03 (-0.2960787E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0651229 magnetization
Broyden mixing:
rms(total) = 0.44738E-03 rms(broyden)= 0.44646E-03
rms(prec ) = 0.59066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0346
7.5632 4.4485 2.6557 2.4856 1.8249 1.0032 1.0032 1.1824 1.1824 1.3072
1.1122 0.9257 0.9257 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.48448151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86158900
PAW double counting = 5929.56842724 -5868.13520886
entropy T*S EENTRO = 0.01534992
eigenvalues EBANDS = -567.37457470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34454541 eV
energy without entropy = -91.35989533 energy(sigma->0) = -91.34966205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1894579E-04 (-0.3887983E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0651180 magnetization
Broyden mixing:
rms(total) = 0.35729E-03 rms(broyden)= 0.35725E-03
rms(prec ) = 0.45543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.7512 4.5966 2.6647 2.5690 1.8977 1.0415 1.0415 1.4398 1.1462 1.1462
1.0551 1.0551 0.9350 0.9350 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.49016430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86203271
PAW double counting = 5929.83943972 -5868.40618998
entropy T*S EENTRO = 0.01534728
eigenvalues EBANDS = -567.36938328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34456436 eV
energy without entropy = -91.35991163 energy(sigma->0) = -91.34968011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1337614E-04 (-0.2740169E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0651190 magnetization
Broyden mixing:
rms(total) = 0.12836E-03 rms(broyden)= 0.12808E-03
rms(prec ) = 0.17229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.9074 4.7712 2.8875 2.5038 1.7830 1.6788 1.0357 1.0357 1.3722 1.3722
1.1770 1.1770 0.9450 0.9450 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.49090782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86218208
PAW double counting = 5929.87300037 -5868.43976868
entropy T*S EENTRO = 0.01534625
eigenvalues EBANDS = -567.36878344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34457773 eV
energy without entropy = -91.35992398 energy(sigma->0) = -91.34969315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.8257842E-05 (-0.1158551E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0651190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.56920231
-Hartree energ DENC = -3041.48916734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86206540
PAW double counting = 5929.76152044 -5868.32832377
entropy T*S EENTRO = 0.01534616
eigenvalues EBANDS = -567.37038037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34458599 eV
energy without entropy = -91.35993215 energy(sigma->0) = -91.34970138
--------------------------------------------------------------------------------------------------------
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 -79.7310 2 -79.7125 3 -79.6998 4 -79.7713 5 -93.1400
6 -93.1462 7 -93.1614 8 -93.1496 9 -39.7090 10 -39.6582
11 -39.6791 12 -39.6382 13 -39.7034 14 -39.7122 15 -40.4389
16 -39.6858 17 -39.6869 18 -40.4413
E-fermi : -5.7154 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8124 2.00000
3 -23.8037 2.00000
4 -23.2594 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.773 20.582 0.040 0.025 0.000 -0.050 -0.032 -0.000
-0.031 0.040 -10.248 0.011 -0.038 12.660 -0.015 0.051
-0.020 0.025 0.011 -10.255 0.062 -0.015 12.669 -0.082
-0.000 0.000 -0.038 0.062 -10.363 0.051 -0.082 12.813
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0.025 -0.032 -0.015 12.669 -0.082 0.020 -15.570 0.111
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total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.110 0.067 -0.000 0.044 0.027 -0.000
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0.110 0.101 2.255 -0.028 0.076 0.271 -0.017 0.052
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-0.000 -0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 234.23584 1165.53091 -325.19959 -19.52213 -44.16526 -731.52428
Hartree 907.04444 1629.51457 504.92760 -23.84182 -33.59535 -475.43104
E(xc) -204.54354 -204.07874 -204.93191 0.10815 -0.00219 -0.61122
Local -1717.13331 -3353.98347 -770.78309 47.45527 77.70831 1183.58041
n-local 14.59432 14.32954 15.38170 -0.71620 0.09464 0.82474
augment 7.58102 7.03515 7.99024 -0.02349 0.00759 0.76755
Kinetic 747.78149 731.78853 762.27840 -3.58718 -0.04808 22.37227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9066938 -2.3304605 -2.8035968 -0.1273995 -0.0003429 -0.0215816
in kB -4.6570390 -3.7338109 -4.4918592 -0.2041167 -0.0005494 -0.0345776
external PRESSURE = -4.2942364 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.177E+03 0.633E+02 0.295E+02 -.190E+03 -.713E+02 0.609E-01 0.128E+02 0.802E+01 0.257E-04 -.345E-03 0.895E-05
-.158E+03 -.516E+02 0.141E+03 0.168E+03 0.548E+02 -.155E+03 -.105E+02 -.330E+01 0.149E+02 0.761E-04 0.124E-03 -.210E-03
0.944E+02 0.642E+02 -.195E+03 -.947E+02 -.713E+02 0.216E+03 0.379E+00 0.714E+01 -.213E+02 -.104E-03 -.243E-04 0.381E-03
0.891E+02 -.147E+03 0.244E+02 -.101E+03 0.152E+03 -.336E+02 0.116E+02 -.553E+01 0.915E+01 -.320E-04 0.229E-03 0.105E-03
0.113E+03 0.142E+03 -.703E+01 -.116E+03 -.144E+03 0.682E+01 0.256E+01 0.234E+01 0.196E+00 -.905E-04 0.490E-04 0.265E-03
-.163E+03 0.893E+02 0.369E+02 0.166E+03 -.908E+02 -.368E+02 -.321E+01 0.153E+01 -.113E+00 0.365E-04 0.124E-03 -.685E-04
0.102E+03 -.983E+02 -.132E+03 -.103E+03 0.100E+03 0.134E+03 0.150E+01 -.182E+01 -.229E+01 0.993E-04 -.773E-04 0.486E-04
-.646E+02 -.159E+03 0.649E+02 0.658E+02 0.162E+03 -.659E+02 -.129E+01 -.316E+01 0.100E+01 -.927E-04 -.373E-04 0.335E-04
0.936E+01 0.425E+02 -.282E+02 -.935E+01 -.452E+02 0.300E+02 -.239E-01 0.267E+01 -.181E+01 -.103E-04 -.465E-04 0.357E-04
0.443E+02 0.149E+02 0.292E+02 -.467E+02 -.149E+02 -.313E+02 0.237E+01 -.170E-01 0.210E+01 -.177E-04 -.925E-05 0.132E-04
-.283E+02 0.267E+02 0.396E+02 0.294E+02 -.282E+02 -.423E+02 -.112E+01 0.148E+01 0.263E+01 0.786E-05 -.280E-04 -.535E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.319E+02 -.204E+01 0.184E+00 -.240E+01 0.246E-04 0.121E-04 0.422E-04
0.497E+02 -.191E+02 -.981E+01 -.528E+02 0.199E+02 0.957E+01 0.309E+01 -.810E+00 0.212E+00 -.668E-06 0.105E-06 0.497E-04
-.806E+01 -.244E+02 -.484E+02 0.944E+01 0.256E+02 0.511E+02 -.134E+01 -.120E+01 -.265E+01 0.111E-04 0.237E-04 0.335E-04
-.209E+01 -.169E+02 0.219E+01 0.490E+01 0.208E+02 -.115E+01 -.285E+01 -.397E+01 -.106E+01 0.377E-04 -.100E-04 0.248E-04
0.546E+01 -.300E+02 0.450E+02 -.640E+01 0.314E+02 -.478E+02 0.925E+00 -.142E+01 0.277E+01 0.988E-05 0.333E-04 -.299E-04
-.351E+02 -.370E+02 -.168E+02 0.371E+02 0.389E+02 0.186E+02 -.198E+01 -.186E+01 -.166E+01 -.394E-04 0.222E-04 0.101E-04
0.245E+02 0.584E+01 0.120E+02 -.273E+02 -.976E+01 -.130E+02 0.287E+01 0.399E+01 0.106E+01 0.637E-04 0.196E-04 0.305E-04
-----------------------------------------------------------------------------------------------
-.989E+00 -.900E+01 -.874E+01 0.249E-13 0.977E-13 0.480E-13 0.102E+01 0.902E+01 0.874E+01 0.514E-05 0.595E-04 0.720E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71016 2.27825 4.93231 0.006851 -0.025793 -0.021431
5.89207 4.57914 4.12547 0.004407 -0.056662 -0.005554
3.13860 3.48012 6.79488 0.018994 0.051279 -0.018251
3.77271 5.68620 5.38452 -0.004738 0.059755 -0.026661
3.30020 2.20442 5.76634 -0.006251 -0.003594 -0.009995
6.11928 2.99558 4.49989 0.043050 0.002849 -0.013200
3.00606 5.12069 6.72003 -0.005334 -0.021685 0.033640
5.12544 5.97961 4.49905 -0.048073 0.009955 0.024815
3.30965 0.97428 6.59190 -0.015531 -0.053417 0.032722
2.18312 2.21499 4.78149 -0.003414 -0.020416 -0.003628
6.63438 2.31053 3.28808 -0.013895 -0.004718 -0.004156
7.08050 2.90856 5.63382 0.006378 -0.015449 0.021379
1.57282 5.49758 6.61841 -0.020867 0.008885 -0.032118
3.63260 5.67906 7.94478 0.031703 0.007693 0.042312
3.14953 8.97164 4.68805 -0.048424 -0.044740 -0.016505
4.70381 6.62585 3.23576 -0.018058 0.021534 -0.066997
6.04974 6.84507 5.27703 0.037235 0.021370 0.051711
2.72021 8.37360 4.52875 0.035966 0.063155 0.011917
-----------------------------------------------------------------------------------
total drift: 0.026985 0.019211 -0.001446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445859898 eV
energy without entropy= -91.3599321494 energy(sigma->0) = -91.34970138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.236 2.977 0.005 4.217
3 1.239 2.967 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.673 0.958 0.307 1.937
6 0.671 0.956 0.309 1.936
7 0.673 0.958 0.306 1.938
8 0.673 0.958 0.309 1.940
9 0.153 0.001 0.000 0.154
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 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.984
User time (sec): 158.128
System time (sec): 0.856
Elapsed time (sec): 159.154
Maximum memory used (kb): 889324.
Average memory used (kb): N/A
Minor page faults: 175055
Major page faults: 0
Voluntary context switches: 2616