iterations/neb0_image08_iter123_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 02:13:00
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 0.221 0.490- 6 1.64 5 1.65
2 0.566 0.459 0.402- 8 1.64 6 1.64
3 0.326 0.351 0.678- 7 1.65 5 1.65
4 0.372 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.507 0.604 0.453- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.49
10 0.217 0.227 0.483- 5 1.49
11 0.663 0.239 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.858 0.424- 18 0.76
16 0.473 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.50
18 0.298 0.816 0.477- 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)
0.471250870 0.220567630 0.489570950
0.565637030 0.459439740 0.402324250
0.326161080 0.350743350 0.678378880
0.371537760 0.581054780 0.544732960
0.331980890 0.220750260 0.577256010
0.604669180 0.305761060 0.445440570
0.299823700 0.513352590 0.675689020
0.507407350 0.604086400 0.453407110
0.328756750 0.098318120 0.661311640
0.216547780 0.226833130 0.482907330
0.662609840 0.239477950 0.326050080
0.700065890 0.312772430 0.559969340
0.153895660 0.539981900 0.665154760
0.357141140 0.569374870 0.801046100
0.332635730 0.857933210 0.424001150
0.473094640 0.680355070 0.330917310
0.609162830 0.675701600 0.536294260
0.297708040 0.816013880 0.476606200
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)
0.47125087 0.22056763 0.48957095
0.56563703 0.45943974 0.40232425
0.32616108 0.35074335 0.67837888
0.37153776 0.58105478 0.54473296
0.33198089 0.22075026 0.57725601
0.60466918 0.30576106 0.44544057
0.29982370 0.51335259 0.67568902
0.50740735 0.60408640 0.45340711
0.32875675 0.09831812 0.66131164
0.21654778 0.22683313 0.48290733
0.66260984 0.23947795 0.32605008
0.70006589 0.31277243 0.55996934
0.15389566 0.53998190 0.66515476
0.35714114 0.56937487 0.80104610
0.33263573 0.85793321 0.42400115
0.47309464 0.68035507 0.33091731
0.60916283 0.67570160 0.53629426
0.29770804 0.81601388 0.47660620
position of ions in cartesian coordinates (Angst):
4.71250870 2.20567630 4.89570950
5.65637030 4.59439740 4.02324250
3.26161080 3.50743350 6.78378880
3.71537760 5.81054780 5.44732960
3.31980890 2.20750260 5.77256010
6.04669180 3.05761060 4.45440570
2.99823700 5.13352590 6.75689020
5.07407350 6.04086400 4.53407110
3.28756750 0.98318120 6.61311640
2.16547780 2.26833130 4.82907330
6.62609840 2.39477950 3.26050080
7.00065890 3.12772430 5.59969340
1.53895660 5.39981900 6.65154760
3.57141140 5.69374870 8.01046100
3.32635730 8.57933210 4.24001150
4.73094640 6.80355070 3.30917310
6.09162830 6.75701600 5.36294260
2.97708040 8.16013880 4.76606200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3749736E+03 (-0.1427725E+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 = 1084.90029931
-Hartree energ DENC = -2876.65092405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12416223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00627450
eigenvalues EBANDS = -266.13098176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.97364822 eV
energy without entropy = 374.96737372 energy(sigma->0) = 374.97155672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716575E+03 (-0.3587564E+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 = 1084.90029931
-Hartree energ DENC = -2876.65092405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12416223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00472349
eigenvalues EBANDS = -637.78696368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31611529 eV
energy without entropy = 3.31139180 energy(sigma->0) = 3.31454079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1000420E+03 (-0.9970259E+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 = 1084.90029931
-Hartree energ DENC = -2876.65092405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12416223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01522842
eigenvalues EBANDS = -737.83950089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72591699 eV
energy without entropy = -96.74114541 energy(sigma->0) = -96.73099313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4411006E+01 (-0.4400325E+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 = 1084.90029931
-Hartree energ DENC = -2876.65092405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12416223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968199
eigenvalues EBANDS = -742.25496017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13692271 eV
energy without entropy = -101.15660470 energy(sigma->0) = -101.14348337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8751546E-01 (-0.8748069E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6971873 magnetization
Broyden mixing:
rms(total) = 0.22645E+01 rms(broyden)= 0.22636E+01
rms(prec ) = 0.27669E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -2876.65092405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12416223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01928884
eigenvalues EBANDS = -742.34208248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22443816 eV
energy without entropy = -101.24372700 energy(sigma->0) = -101.23086778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8616146E+01 (-0.3082420E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1287869 magnetization
Broyden mixing:
rms(total) = 0.11854E+01 rms(broyden)= 0.11850E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -2978.38146259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92800936
PAW double counting = 3151.59047771 -3089.97512371
entropy T*S EENTRO = 0.01974909
eigenvalues EBANDS = -637.32539203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60829167 eV
energy without entropy = -92.62804076 energy(sigma->0) = -92.61487470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8564029E+00 (-0.1703377E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0423381 magnetization
Broyden mixing:
rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1170 1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3004.75821329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09037955
PAW double counting = 4858.26227925 -4796.77018091
entropy T*S EENTRO = 0.01700260
eigenvalues EBANDS = -612.12860652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75188881 eV
energy without entropy = -91.76889141 energy(sigma->0) = -91.75755634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766558E+00 (-0.5538006E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0620526 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16237E+00
rms(prec ) = 0.22183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.1919 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3020.34827501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38275466
PAW double counting = 5622.00260019 -5560.51919425
entropy T*S EENTRO = 0.01517689
eigenvalues EBANDS = -597.44374604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37523306 eV
energy without entropy = -91.39040994 energy(sigma->0) = -91.38029202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8233950E-01 (-0.1301936E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0640141 magnetization
Broyden mixing:
rms(total) = 0.42289E-01 rms(broyden)= 0.42268E-01
rms(prec ) = 0.85715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
2.4580 1.0966 1.0966 1.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3036.15025106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38234982
PAW double counting = 5923.16356778 -5861.73371090
entropy T*S EENTRO = 0.01509392
eigenvalues EBANDS = -582.50539363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29289356 eV
energy without entropy = -91.30798748 energy(sigma->0) = -91.29792486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8952358E-02 (-0.4589191E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0533701 magnetization
Broyden mixing:
rms(total) = 0.30445E-01 rms(broyden)= 0.30432E-01
rms(prec ) = 0.53253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.4996 2.4996 0.9504 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3046.24573408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78017121
PAW double counting = 5937.95364240 -5876.53916731
entropy T*S EENTRO = 0.01551073
eigenvalues EBANDS = -572.78381466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28394120 eV
energy without entropy = -91.29945193 energy(sigma->0) = -91.28911144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4660520E-02 (-0.1335932E-02)
number of electron 50.0000104 magnetization
augmentation part 2.0607339 magnetization
Broyden mixing:
rms(total) = 0.14983E-01 rms(broyden)= 0.14975E-01
rms(prec ) = 0.29986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
2.7993 1.9755 1.9755 0.9495 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3047.44319756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67943325
PAW double counting = 5850.85617576 -5789.39388027
entropy T*S EENTRO = 0.01543267
eigenvalues EBANDS = -571.53801609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28860172 eV
energy without entropy = -91.30403439 energy(sigma->0) = -91.29374594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2971715E-02 (-0.2975267E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0612177 magnetization
Broyden mixing:
rms(total) = 0.11457E-01 rms(broyden)= 0.11456E-01
rms(prec ) = 0.19581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
3.5471 2.5613 1.9733 0.9985 0.9985 1.1401 1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3050.38757025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78059243
PAW double counting = 5872.58756894 -5811.12268139
entropy T*S EENTRO = 0.01537568
eigenvalues EBANDS = -568.70030935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29157343 eV
energy without entropy = -91.30694911 energy(sigma->0) = -91.29669866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3464491E-02 (-0.1330108E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0589725 magnetization
Broyden mixing:
rms(total) = 0.46818E-02 rms(broyden)= 0.46792E-02
rms(prec ) = 0.92657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
4.2186 2.5161 2.1521 0.9374 1.2739 1.1403 1.1826 1.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3051.91408872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79376705
PAW double counting = 5871.89993819 -5810.43579414
entropy T*S EENTRO = 0.01542988
eigenvalues EBANDS = -567.18974069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29503793 eV
energy without entropy = -91.31046780 energy(sigma->0) = -91.30018122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3260078E-02 (-0.7138113E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0581195 magnetization
Broyden mixing:
rms(total) = 0.37047E-02 rms(broyden)= 0.37019E-02
rms(prec ) = 0.60098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
5.3988 2.6603 2.3554 1.4950 0.9111 1.0966 1.0966 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.61177679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80453318
PAW double counting = 5879.32989326 -5817.86750649
entropy T*S EENTRO = 0.01547490
eigenvalues EBANDS = -566.50436656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29829800 eV
energy without entropy = -91.31377290 energy(sigma->0) = -91.30345630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1611047E-02 (-0.2095387E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0574162 magnetization
Broyden mixing:
rms(total) = 0.42458E-02 rms(broyden)= 0.42452E-02
rms(prec ) = 0.56706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9597
6.0756 2.7910 2.3373 1.9063 1.1968 1.1968 0.9437 0.9437 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.88754609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81231519
PAW double counting = 5882.71377587 -5821.25349563
entropy T*S EENTRO = 0.01545699
eigenvalues EBANDS = -566.23586587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29990905 eV
energy without entropy = -91.31536604 energy(sigma->0) = -91.30506138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1317094E-02 (-0.4195833E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0588350 magnetization
Broyden mixing:
rms(total) = 0.21018E-02 rms(broyden)= 0.20987E-02
rms(prec ) = 0.29499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
6.8735 3.1974 2.5321 1.9545 1.1578 1.1578 1.1852 0.9810 0.9380 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.69242813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79538944
PAW double counting = 5873.76075630 -5812.29687731
entropy T*S EENTRO = 0.01541729
eigenvalues EBANDS = -566.41893423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30122614 eV
energy without entropy = -91.31664343 energy(sigma->0) = -91.30636524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3736580E-03 (-0.7914748E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0589963 magnetization
Broyden mixing:
rms(total) = 0.14363E-02 rms(broyden)= 0.14357E-02
rms(prec ) = 0.18791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
7.0059 3.3006 2.5699 2.1218 1.5105 1.0277 1.0277 1.1274 1.1274 0.9215
0.9215 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.69517214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79496642
PAW double counting = 5874.76454581 -5813.30111044
entropy T*S EENTRO = 0.01543703
eigenvalues EBANDS = -566.41571698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30159980 eV
energy without entropy = -91.31703683 energy(sigma->0) = -91.30674548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2564811E-03 (-0.4262753E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0589011 magnetization
Broyden mixing:
rms(total) = 0.11886E-02 rms(broyden)= 0.11883E-02
rms(prec ) = 0.14552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.2765 4.0372 2.6392 2.4154 1.7922 1.1603 1.1603 1.0746 1.0746 0.9105
0.9105 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.66140948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79324495
PAW double counting = 5874.26385459 -5812.80042409
entropy T*S EENTRO = 0.01544118
eigenvalues EBANDS = -566.44801394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30185628 eV
energy without entropy = -91.31729746 energy(sigma->0) = -91.30700334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1059002E-03 (-0.1285063E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0586908 magnetization
Broyden mixing:
rms(total) = 0.57678E-03 rms(broyden)= 0.57663E-03
rms(prec ) = 0.74410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.5765 4.3284 2.7517 2.3101 1.9322 0.9737 0.9737 1.1685 1.1685 1.1036
1.1036 0.9369 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.67038813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79418262
PAW double counting = 5875.42955674 -5813.96665465
entropy T*S EENTRO = 0.01544209
eigenvalues EBANDS = -566.43955135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30196218 eV
energy without entropy = -91.31740427 energy(sigma->0) = -91.30710955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3124348E-04 (-0.7228152E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0585760 magnetization
Broyden mixing:
rms(total) = 0.16862E-03 rms(broyden)= 0.16812E-03
rms(prec ) = 0.25199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0253
7.7604 4.5704 2.6734 2.6734 1.8619 1.7303 0.9629 0.9629 1.1639 1.1639
1.0986 1.0986 0.9287 0.9287 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.67971795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79501909
PAW double counting = 5875.76122607 -5814.29849060
entropy T*S EENTRO = 0.01543715
eigenvalues EBANDS = -566.43091769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30199343 eV
energy without entropy = -91.31743058 energy(sigma->0) = -91.30713914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2524323E-04 (-0.6829165E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0586050 magnetization
Broyden mixing:
rms(total) = 0.32569E-03 rms(broyden)= 0.32552E-03
rms(prec ) = 0.41070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.8718 4.8124 2.7612 2.7612 1.9967 1.8831 0.9652 0.9652 1.1520 1.1520
1.0627 1.0627 0.9159 0.9159 0.8194 0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.67035953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79454282
PAW double counting = 5875.57601828 -5814.11319793
entropy T*S EENTRO = 0.01543454
eigenvalues EBANDS = -566.43990735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30201867 eV
energy without entropy = -91.31745321 energy(sigma->0) = -91.30716352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3988111E-05 (-0.1120698E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0586050 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.90029931
-Hartree energ DENC = -3052.67152500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79460714
PAW double counting = 5875.66088727 -5814.19809447
entropy T*S EENTRO = 0.01543552
eigenvalues EBANDS = -566.43878362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30202266 eV
energy without entropy = -91.31745817 energy(sigma->0) = -91.30716783
--------------------------------------------------------------------------------------------------------
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 -79.6969 2 -79.6998 3 -79.7077 4 -79.7502 5 -93.1471
6 -93.1335 7 -93.1574 8 -93.1740 9 -39.6911 10 -39.6533
11 -39.6963 12 -39.6508 13 -39.6885 14 -39.7008 15 -40.3325
16 -39.6913 17 -39.6858 18 -40.3562
E-fermi : -5.7433 XC(G=0): -2.5918 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.7940 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
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-16.764 20.570 0.052 0.027 -0.003 -0.065 -0.034 0.004
-0.041 0.052 -10.250 0.012 -0.038 12.661 -0.016 0.051
-0.021 0.027 0.012 -10.253 0.062 -0.016 12.665 -0.082
0.002 -0.003 -0.038 0.062 -10.349 0.051 -0.082 12.794
0.051 -0.065 12.661 -0.016 0.051 -15.560 0.021 -0.069
0.026 -0.034 -0.016 12.665 -0.082 0.021 -15.565 0.111
-0.003 0.004 0.051 -0.082 12.794 -0.069 0.111 -15.738
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.142 0.071 -0.008 0.057 0.029 -0.003
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0.142 0.132 2.263 -0.027 0.076 0.278 -0.017 0.052
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-0.003 -0.002 0.052 -0.084 0.414 0.015 -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 103.63895 1222.34777 -241.08854 -48.51923 -49.92460 -729.41159
Hartree 808.48802 1676.31908 567.86527 -42.80724 -34.31086 -472.79524
E(xc) -204.52409 -203.97688 -204.72094 0.00409 -0.10676 -0.66906
Local -1491.28713 -3458.62803 -913.64415 93.01327 80.66003 1176.91306
n-local 14.68840 14.65703 15.30940 -0.10385 0.45917 0.86138
augment 7.63369 6.95315 7.85886 -0.02885 0.03694 0.77721
Kinetic 750.56244 732.48826 757.41805 -2.21167 3.17349 24.43538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2666670 -2.3065776 -3.4689912 -0.6534859 -0.0125690 0.1111416
in kB -5.2337798 -3.6955463 -5.5579391 -1.0470002 -0.0201378 0.1780686
external PRESSURE = -4.8290884 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.188E+03 0.647E+02 0.348E+02 -.205E+03 -.733E+02 -.103E+01 0.166E+02 0.864E+01 0.956E-04 0.460E-03 0.375E-03
-.126E+03 -.449E+02 0.165E+03 0.130E+03 0.464E+02 -.184E+03 -.358E+01 -.155E+01 0.190E+02 0.203E-03 0.362E-03 -.668E-03
0.737E+02 0.648E+02 -.195E+03 -.697E+02 -.712E+02 0.215E+03 -.399E+01 0.642E+01 -.201E+02 -.632E-04 -.765E-04 0.878E-03
0.910E+02 -.151E+03 0.129E+02 -.103E+03 0.160E+03 -.214E+02 0.122E+02 -.869E+01 0.825E+01 -.510E-04 0.298E-03 -.108E-04
0.117E+03 0.140E+03 -.109E+02 -.119E+03 -.142E+03 0.108E+02 0.276E+01 0.205E+01 0.100E+00 -.132E-02 0.511E-03 0.138E-02
-.168E+03 0.792E+02 0.371E+02 0.172E+03 -.801E+02 -.371E+02 -.327E+01 0.853E+00 -.840E-01 0.105E-02 0.148E-02 -.600E-03
0.106E+03 -.883E+02 -.135E+03 -.108E+03 0.899E+02 0.138E+03 0.172E+01 -.163E+01 -.214E+01 0.267E-03 -.459E-03 -.930E-04
-.750E+02 -.156E+03 0.558E+02 0.770E+02 0.159E+03 -.569E+02 -.204E+01 -.278E+01 0.122E+01 -.686E-04 -.571E-03 -.660E-04
0.108E+02 0.419E+02 -.282E+02 -.109E+02 -.446E+02 0.300E+02 0.698E-01 0.265E+01 -.182E+01 -.860E-04 -.693E-04 0.114E-03
0.457E+02 0.142E+02 0.275E+02 -.481E+02 -.141E+02 -.295E+02 0.243E+01 -.121E+00 0.199E+01 -.132E-03 0.720E-05 0.299E-04
-.306E+02 0.253E+02 0.391E+02 0.319E+02 -.268E+02 -.417E+02 -.125E+01 0.144E+01 0.261E+01 0.937E-04 0.245E-04 -.115E-03
-.452E+02 0.762E+01 -.295E+02 0.472E+02 -.754E+01 0.319E+02 -.201E+01 -.157E+00 -.240E+01 0.108E-03 0.716E-04 0.579E-04
0.511E+02 -.156E+02 -.101E+02 -.543E+02 0.161E+02 0.988E+01 0.313E+01 -.568E+00 0.224E+00 -.287E-04 -.129E-04 0.487E-04
-.630E+01 -.236E+02 -.488E+02 0.753E+01 0.248E+02 0.515E+02 -.122E+01 -.119E+01 -.269E+01 0.192E-04 0.832E-05 0.555E-04
0.784E+00 -.210E+02 0.238E+02 0.132E+01 0.237E+02 -.271E+02 -.227E+01 -.273E+01 0.345E+01 0.156E-04 -.176E-04 0.403E-04
0.199E+01 -.317E+02 0.433E+02 -.277E+01 0.333E+02 -.459E+02 0.738E+00 -.165E+01 0.268E+01 0.212E-04 0.792E-05 -.437E-04
-.387E+02 -.332E+02 -.187E+02 0.408E+02 0.347E+02 0.204E+02 -.212E+01 -.151E+01 -.173E+01 -.176E-04 -.231E-06 0.764E-05
0.238E+02 -.672E+01 -.699E+01 -.260E+02 0.416E+01 0.103E+02 0.231E+01 0.277E+01 -.344E+01 0.412E-04 0.694E-06 0.343E-04
-----------------------------------------------------------------------------------------------
-.258E+01 -.102E+02 -.137E+02 0.924E-13 -.144E-12 0.114E-12 0.258E+01 0.102E+02 0.137E+02 0.154E-03 0.202E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71251 2.20568 4.89571 -0.045448 0.000868 0.057274
5.65637 4.59440 4.02324 0.049748 -0.015201 0.009184
3.26161 3.50743 6.78379 0.015433 0.017534 -0.000181
3.71538 5.81055 5.44733 0.201732 0.092930 -0.192144
3.31981 2.20750 5.77256 0.016952 -0.024335 -0.021095
6.04669 3.05761 4.45441 0.003211 -0.001783 -0.002241
2.99824 5.13353 6.75689 -0.045288 -0.065598 0.083068
5.07407 6.04086 4.53407 -0.116084 -0.007611 0.086173
3.28757 0.98318 6.61312 0.015176 0.015878 -0.015545
2.16548 2.26833 4.82907 0.040295 -0.022024 0.003046
6.62610 2.39478 3.26050 0.023719 -0.022310 0.022747
7.00066 3.12772 5.59969 -0.007141 -0.071984 -0.014561
1.53896 5.39982 6.65155 -0.002524 0.011843 -0.014006
3.57141 5.69375 8.01046 0.016377 -0.005570 -0.019812
3.32636 8.57933 4.24001 -0.162156 -0.027610 0.167075
4.73095 6.80355 3.30917 -0.038838 -0.014446 0.050928
6.09163 6.75702 5.36294 -0.034595 -0.075965 -0.034347
2.97708 8.16014 4.76606 0.069433 0.215383 -0.165564
-----------------------------------------------------------------------------------
total drift: -0.002605 -0.009431 0.005954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3020226579 eV
energy without entropy= -91.3174581737 energy(sigma->0) = -91.30716783
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.237 2.975 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.235 2.975 0.005 4.214
5 0.672 0.954 0.303 1.929
6 0.672 0.956 0.306 1.935
7 0.673 0.957 0.306 1.937
8 0.672 0.952 0.302 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 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 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.263
User time (sec): 157.043
System time (sec): 1.220
Elapsed time (sec): 158.560
Maximum memory used (kb): 884888.
Average memory used (kb): N/A
Minor page faults: 142137
Major page faults: 0
Voluntary context switches: 4257