iterations/neb0_image09_iter174_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 04:36:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.65
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 5 1.64 7 1.65
4 0.374 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.799- 7 1.49
15 0.319 0.904 0.425- 18 0.76
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.289 0.856 0.475- 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)
0.472160750 0.216795710 0.493914670
0.567712300 0.452458190 0.400690690
0.323226810 0.349148080 0.678204130
0.374234680 0.578442350 0.542740400
0.333634680 0.215665770 0.582652130
0.605569960 0.298435060 0.444532790
0.299065620 0.512104270 0.672977110
0.510295540 0.597658440 0.451746320
0.335814390 0.096952120 0.671663670
0.218309090 0.212920510 0.488292260
0.659472520 0.229199550 0.325001310
0.704493410 0.302237080 0.556163740
0.153888010 0.540581300 0.658960160
0.355295040 0.568342810 0.798535740
0.319322410 0.903828540 0.424763880
0.474059610 0.676792590 0.331830850
0.614683020 0.665287650 0.533705880
0.288848280 0.855667880 0.474681990
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)
0.47216075 0.21679571 0.49391467
0.56771230 0.45245819 0.40069069
0.32322681 0.34914808 0.67820413
0.37423468 0.57844235 0.54274040
0.33363468 0.21566577 0.58265213
0.60556996 0.29843506 0.44453279
0.29906562 0.51210427 0.67297711
0.51029554 0.59765844 0.45174632
0.33581439 0.09695212 0.67166367
0.21830909 0.21292051 0.48829226
0.65947252 0.22919955 0.32500131
0.70449341 0.30223708 0.55616374
0.15388801 0.54058130 0.65896016
0.35529504 0.56834281 0.79853574
0.31932241 0.90382854 0.42476388
0.47405961 0.67679259 0.33183085
0.61468302 0.66528765 0.53370588
0.28884828 0.85566788 0.47468199
position of ions in cartesian coordinates (Angst):
4.72160750 2.16795710 4.93914670
5.67712300 4.52458190 4.00690690
3.23226810 3.49148080 6.78204130
3.74234680 5.78442350 5.42740400
3.33634680 2.15665770 5.82652130
6.05569960 2.98435060 4.44532790
2.99065620 5.12104270 6.72977110
5.10295540 5.97658440 4.51746320
3.35814390 0.96952120 6.71663670
2.18309090 2.12920510 4.88292260
6.59472520 2.29199550 3.25001310
7.04493410 3.02237080 5.56163740
1.53888010 5.40581300 6.58960160
3.55295040 5.68342810 7.98535740
3.19322410 9.03828540 4.24763880
4.74059610 6.76792590 3.31830850
6.14683020 6.65287650 5.33705880
2.88848280 8.55667880 4.74681990
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4065 (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) : 0.3739805E+03 (-0.1427964E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2858.99745449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04279436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917701
eigenvalues EBANDS = -267.00890028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.98053234 eV
energy without entropy = 373.96135534 energy(sigma->0) = 373.97414001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707364E+03 (-0.3579853E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2858.99745449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04279436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146208
eigenvalues EBANDS = -637.72761861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24409910 eV
energy without entropy = 3.24263701 energy(sigma->0) = 3.24361174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9975170E+02 (-0.9941859E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2858.99745449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04279436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450682
eigenvalues EBANDS = -737.49235867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50759623 eV
energy without entropy = -96.52210305 energy(sigma->0) = -96.51243184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4725114E+01 (-0.4714133E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2858.99745449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04279436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836313
eigenvalues EBANDS = -742.22132864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23270989 eV
energy without entropy = -101.25107302 energy(sigma->0) = -101.23883093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9426663E-01 (-0.9422525E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6988816 magnetization
Broyden mixing:
rms(total) = 0.22664E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2858.99745449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04279436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01801005
eigenvalues EBANDS = -742.31524219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32697652 eV
energy without entropy = -101.34498657 energy(sigma->0) = -101.33297987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8653840E+01 (-0.3089618E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1304053 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2960.89341336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87702046
PAW double counting = 3153.25520790 -3091.64481012
entropy T*S EENTRO = 0.01788977
eigenvalues EBANDS = -637.12027966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67313606 eV
energy without entropy = -92.69102583 energy(sigma->0) = -92.67909932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652649E+00 (-0.1716079E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0446215 magnetization
Broyden mixing:
rms(total) = 0.47924E+00 rms(broyden)= 0.47918E+00
rms(prec ) = 0.58297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1138 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -2987.17388399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05287342
PAW double counting = 4864.87936966 -4803.39287109
entropy T*S EENTRO = 0.01565929
eigenvalues EBANDS = -612.02426736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80787112 eV
energy without entropy = -91.82353041 energy(sigma->0) = -91.81309089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3751847E+00 (-0.5444970E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0635211 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16265E+00
rms(prec ) = 0.22159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1941 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3002.77851810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35622561
PAW double counting = 5633.21255573 -5571.73752875
entropy T*S EENTRO = 0.01426991
eigenvalues EBANDS = -597.33493976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43268639 eV
energy without entropy = -91.44695630 energy(sigma->0) = -91.43744303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8143403E-01 (-0.1311795E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0656750 magnetization
Broyden mixing:
rms(total) = 0.42286E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.85168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
2.4291 1.0964 1.0964 1.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3018.51451901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35940038
PAW double counting = 5933.20404847 -5871.78220739
entropy T*S EENTRO = 0.01423768
eigenvalues EBANDS = -582.46746144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35125236 eV
energy without entropy = -91.36549005 energy(sigma->0) = -91.35599826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8342479E-02 (-0.4365697E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0551639 magnetization
Broyden mixing:
rms(total) = 0.29848E-01 rms(broyden)= 0.29836E-01
rms(prec ) = 0.52949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
2.4726 2.4726 0.9467 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3028.24260601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74169859
PAW double counting = 5945.76305605 -5884.35614483
entropy T*S EENTRO = 0.01460847
eigenvalues EBANDS = -573.09877111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34290988 eV
energy without entropy = -91.35751835 energy(sigma->0) = -91.34777937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4317743E-02 (-0.1156367E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0618722 magnetization
Broyden mixing:
rms(total) = 0.13227E-01 rms(broyden)= 0.13219E-01
rms(prec ) = 0.29282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
2.7831 1.9204 1.9204 0.9533 1.1637 1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3029.59537296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65896392
PAW double counting = 5868.45075825 -5806.99870251
entropy T*S EENTRO = 0.01455568
eigenvalues EBANDS = -571.71267896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34722763 eV
energy without entropy = -91.36178330 energy(sigma->0) = -91.35207952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3208339E-02 (-0.2837574E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0623817 magnetization
Broyden mixing:
rms(total) = 0.10520E-01 rms(broyden)= 0.10519E-01
rms(prec ) = 0.18915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
3.4863 2.5289 1.9879 0.9872 0.9872 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3032.58176241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75614321
PAW double counting = 5883.91814717 -5822.46245287
entropy T*S EENTRO = 0.01451349
eigenvalues EBANDS = -568.83027351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35043597 eV
energy without entropy = -91.36494946 energy(sigma->0) = -91.35527380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3464325E-02 (-0.1059196E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0608008 magnetization
Broyden mixing:
rms(total) = 0.46427E-02 rms(broyden)= 0.46411E-02
rms(prec ) = 0.93056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8267
4.1967 2.5340 2.1475 0.9401 1.3318 1.1079 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.05908034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76459704
PAW double counting = 5881.40651543 -5819.95005457
entropy T*S EENTRO = 0.01455852
eigenvalues EBANDS = -567.36568533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35390029 eV
energy without entropy = -91.36845881 energy(sigma->0) = -91.35875313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3337192E-02 (-0.8147786E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0596633 magnetization
Broyden mixing:
rms(total) = 0.38504E-02 rms(broyden)= 0.38471E-02
rms(prec ) = 0.61452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
5.2761 2.6434 2.2788 1.3570 0.9211 1.1147 1.1147 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.79964211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77583621
PAW double counting = 5889.11498782 -5827.66102512
entropy T*S EENTRO = 0.01460562
eigenvalues EBANDS = -566.63724886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35723748 eV
energy without entropy = -91.37184310 energy(sigma->0) = -91.36210602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1282552E-02 (-0.1588684E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0593663 magnetization
Broyden mixing:
rms(total) = 0.33931E-02 rms(broyden)= 0.33927E-02
rms(prec ) = 0.49040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
6.2119 2.8436 2.3330 1.9003 1.1672 1.1672 0.9360 0.9360 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.96788800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77936079
PAW double counting = 5890.59825690 -5829.14508169
entropy T*S EENTRO = 0.01458258
eigenvalues EBANDS = -566.47299958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35852003 eV
energy without entropy = -91.37310262 energy(sigma->0) = -91.36338090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1480817E-02 (-0.3160805E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0604321 magnetization
Broyden mixing:
rms(total) = 0.16011E-02 rms(broyden)= 0.15985E-02
rms(prec ) = 0.24115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
6.8715 3.2227 2.5783 2.0047 1.2969 1.1561 1.1561 0.9420 0.9420 1.0468
1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.85330374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76646833
PAW double counting = 5885.00919005 -5823.55363596
entropy T*S EENTRO = 0.01456051
eigenvalues EBANDS = -566.57852900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36000085 eV
energy without entropy = -91.37456137 energy(sigma->0) = -91.36485436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4829719E-03 (-0.7292302E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0606802 magnetization
Broyden mixing:
rms(total) = 0.13582E-02 rms(broyden)= 0.13577E-02
rms(prec ) = 0.17541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0385
7.0663 3.5129 2.6050 2.3670 1.6565 0.9196 1.0026 1.0026 1.1149 1.1149
1.0499 1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.84445156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76511264
PAW double counting = 5884.83369961 -5823.37816421
entropy T*S EENTRO = 0.01457325
eigenvalues EBANDS = -566.58650251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048382 eV
energy without entropy = -91.37505708 energy(sigma->0) = -91.36534157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2506020E-03 (-0.4439800E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0604173 magnetization
Broyden mixing:
rms(total) = 0.82427E-03 rms(broyden)= 0.82387E-03
rms(prec ) = 0.10137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.2480 4.1572 2.7176 2.4206 1.7624 0.9624 0.9624 1.1532 1.1532 1.0721
1.0721 0.9271 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.82434816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76439396
PAW double counting = 5884.93799774 -5823.48287461
entropy T*S EENTRO = 0.01457745
eigenvalues EBANDS = -566.60572975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36073443 eV
energy without entropy = -91.37531187 energy(sigma->0) = -91.36559357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4718525E-04 (-0.5798479E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0602796 magnetization
Broyden mixing:
rms(total) = 0.48635E-03 rms(broyden)= 0.48622E-03
rms(prec ) = 0.63615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
7.5909 4.3622 2.7454 2.3855 1.8859 0.9511 0.9882 0.9882 1.1150 1.1150
1.1178 1.1178 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.83469613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76521191
PAW double counting = 5885.69306023 -5824.23823818
entropy T*S EENTRO = 0.01457723
eigenvalues EBANDS = -566.59594562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36078161 eV
energy without entropy = -91.37535884 energy(sigma->0) = -91.36564069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2775901E-04 (-0.4625117E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0602392 magnetization
Broyden mixing:
rms(total) = 0.16001E-03 rms(broyden)= 0.15969E-03
rms(prec ) = 0.24225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0492
7.8222 4.6443 2.6789 2.6789 2.0084 1.7398 1.0103 1.0103 1.1116 1.1116
1.0762 1.0762 0.9361 0.9361 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.83600006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76559501
PAW double counting = 5885.86653799 -5824.41175805
entropy T*S EENTRO = 0.01457356
eigenvalues EBANDS = -566.59500678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36080937 eV
energy without entropy = -91.37538293 energy(sigma->0) = -91.36566723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2347166E-04 (-0.4154867E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0602692 magnetization
Broyden mixing:
rms(total) = 0.21686E-03 rms(broyden)= 0.21675E-03
rms(prec ) = 0.27221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
7.9386 4.8233 2.7938 2.7938 2.1909 1.8196 1.0210 1.0210 1.1246 1.1246
1.0144 1.0144 1.0111 1.0111 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.82825752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76518835
PAW double counting = 5885.76636879 -5824.31151484
entropy T*S EENTRO = 0.01457168
eigenvalues EBANDS = -566.60243825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083284 eV
energy without entropy = -91.37540452 energy(sigma->0) = -91.36569007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3449823E-05 (-0.7398859E-07)
number of electron 49.9999980 magnetization
augmentation part 2.0602692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.20009776
-Hartree energ DENC = -3034.82896586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76522982
PAW double counting = 5885.82071900 -5824.36585647
entropy T*S EENTRO = 0.01457224
eigenvalues EBANDS = -566.60178398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083629 eV
energy without entropy = -91.37540854 energy(sigma->0) = -91.36569371
--------------------------------------------------------------------------------------------------------
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 -79.6924 2 -79.7105 3 -79.7260 4 -79.7492 5 -93.1383
6 -93.1349 7 -93.1756 8 -93.1551 9 -39.6784 10 -39.6495
11 -39.6913 12 -39.6377 13 -39.7120 14 -39.7128 15 -40.3783
16 -39.6993 17 -39.6655 18 -40.3838
E-fermi : -5.7237 XC(G=0): -2.6013 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3149 2.00000
2 -23.7991 2.00000
3 -23.7838 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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--------------------------------------------------------------------------------------------------------
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
13.681 -16.764 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.764 20.570 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.247 0.013 -0.038 12.657 -0.018 0.050
-0.019 0.024 0.013 -10.253 0.065 -0.018 12.666 -0.087
0.002 -0.002 -0.038 0.065 -10.347 0.050 -0.087 12.791
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0.024 -0.030 -0.018 12.666 -0.087 0.024 -15.565 0.116
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.064 -0.006 0.055 0.026 -0.002
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0.135 0.125 2.261 -0.030 0.075 0.276 -0.019 0.051
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-0.002 -0.001 0.051 -0.088 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 107.60474 1218.96263 -259.36938 -42.52804 -47.23964 -737.76370
Hartree 810.36891 1672.06547 552.39681 -36.18112 -29.71386 -476.43882
E(xc) -204.53453 -203.96688 -204.71380 0.03260 -0.11433 -0.67921
Local -1497.54471 -3449.98968 -880.40978 80.24527 72.84702 1188.29374
n-local 14.96801 14.40557 15.14027 -0.37394 0.37035 1.05584
augment 7.63249 6.96829 7.90666 0.01533 0.06390 0.79597
Kinetic 750.75441 731.21593 758.29631 -1.30207 4.01858 24.81555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2176380 -2.8056220 -3.2198406 -0.0919577 0.2320227 0.0793631
in kB -5.1552267 -4.4951040 -5.1587557 -0.1473325 0.3717415 0.1271538
external PRESSURE = -4.9363621 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.577E+02 0.352E+02 -.199E+03 -.654E+02 -.779E+00 0.158E+02 0.774E+01 0.105E-03 0.206E-03 0.290E-03
-.125E+03 -.441E+02 0.166E+03 0.128E+03 0.456E+02 -.185E+03 -.375E+01 -.150E+01 0.189E+02 0.137E-03 0.268E-03 -.268E-03
0.800E+02 0.579E+02 -.191E+03 -.773E+02 -.635E+02 0.211E+03 -.273E+01 0.573E+01 -.198E+02 -.976E-04 0.182E-04 0.508E-03
0.885E+02 -.156E+03 0.156E+02 -.100E+03 0.165E+03 -.237E+02 0.119E+02 -.930E+01 0.806E+01 -.437E-04 0.283E-03 0.847E-04
0.113E+03 0.140E+03 -.175E+02 -.115E+03 -.142E+03 0.175E+02 0.270E+01 0.223E+01 -.323E-01 -.837E-03 0.258E-03 0.834E-03
-.167E+03 0.794E+02 0.400E+02 0.170E+03 -.806E+02 -.399E+02 -.324E+01 0.130E+01 -.108E+00 0.739E-03 0.647E-03 -.329E-03
0.107E+03 -.912E+02 -.130E+03 -.109E+03 0.929E+02 0.132E+03 0.181E+01 -.174E+01 -.231E+01 0.162E-03 -.200E-03 -.367E-04
-.751E+02 -.155E+03 0.577E+02 0.770E+02 0.158E+03 -.584E+02 -.191E+01 -.305E+01 0.785E+00 -.149E-03 -.836E-04 0.571E-04
0.883E+01 0.412E+02 -.306E+02 -.878E+01 -.437E+02 0.326E+02 -.504E-01 0.258E+01 -.193E+01 -.601E-04 -.374E-04 0.606E-04
0.454E+02 0.155E+02 0.267E+02 -.478E+02 -.155E+02 -.286E+02 0.244E+01 0.665E-01 0.200E+01 -.673E-04 -.106E-05 0.409E-04
-.294E+02 0.261E+02 0.394E+02 0.306E+02 -.276E+02 -.420E+02 -.117E+01 0.151E+01 0.261E+01 0.607E-04 -.118E-05 -.634E-04
-.454E+02 0.824E+01 -.283E+02 0.475E+02 -.816E+01 0.306E+02 -.208E+01 -.709E-01 -.234E+01 0.628E-04 0.338E-04 0.271E-04
0.508E+02 -.163E+02 -.860E+01 -.540E+02 0.169E+02 0.830E+01 0.312E+01 -.612E+00 0.305E+00 0.119E-04 -.101E-04 0.436E-04
-.592E+01 -.240E+02 -.486E+02 0.713E+01 0.252E+02 0.513E+02 -.121E+01 -.120E+01 -.270E+01 0.111E-05 0.704E-05 0.168E-04
0.133E+01 -.130E+02 0.228E+02 0.568E+00 0.160E+02 -.260E+02 -.199E+01 -.313E+01 0.328E+01 0.915E-05 -.469E-04 0.477E-04
0.282E+01 -.325E+02 0.423E+02 -.362E+01 0.342E+02 -.450E+02 0.797E+00 -.173E+01 0.262E+01 0.150E-04 0.217E-04 -.766E-05
-.392E+02 -.327E+02 -.186E+02 0.415E+02 0.341E+02 0.203E+02 -.221E+01 -.144E+01 -.173E+01 -.401E-04 0.358E-05 -.521E-05
0.203E+02 0.438E+01 -.714E+01 -.222E+02 -.740E+01 0.103E+02 0.200E+01 0.317E+01 -.326E+01 0.536E-04 0.179E-04 0.236E-05
-----------------------------------------------------------------------------------------------
-.372E+01 -.861E+01 -.121E+02 -.639E-13 -.622E-14 0.302E-13 0.370E+01 0.860E+01 0.121E+02 0.631E-04 0.138E-02 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72161 2.16796 4.93915 -0.096507 -0.028107 0.057052
5.67712 4.52458 4.00691 0.006212 -0.048984 0.009961
3.23227 3.49148 6.78204 0.001283 0.123080 0.004532
3.74235 5.78442 5.42740 0.061316 0.006855 -0.037401
3.33635 2.15666 5.82652 0.054821 -0.063099 -0.069399
6.05570 2.98435 4.44533 0.015466 0.018559 -0.004346
2.99066 5.12104 6.72977 0.029303 -0.048870 -0.019963
5.10296 5.97658 4.51746 -0.059884 -0.004770 0.085508
3.35814 0.96952 6.71664 0.002373 0.003615 0.008746
2.18309 2.12921 4.88292 0.008044 -0.012720 0.005125
6.59473 2.29200 3.25001 0.006040 -0.001385 -0.018206
7.04493 3.02237 5.56164 -0.008745 0.007005 -0.014233
1.53888 5.40581 6.58960 -0.015657 0.006323 -0.001999
3.55295 5.68343 7.98536 0.008153 0.014213 0.006059
3.19322 9.03829 4.24764 -0.092048 -0.118730 0.134077
4.74060 6.76793 3.31831 -0.006601 -0.007307 -0.023094
6.14683 6.65288 5.33706 0.006935 0.006790 0.020695
2.88848 8.55668 4.74682 0.079495 0.147533 -0.143113
-----------------------------------------------------------------------------------
total drift: -0.013152 -0.009634 0.014714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3608362920 eV
energy without entropy= -91.3754085355 energy(sigma->0) = -91.36569371
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.974 0.005 4.214
5 0.673 0.955 0.305 1.932
6 0.671 0.956 0.307 1.935
7 0.673 0.955 0.304 1.932
8 0.672 0.955 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.778
User time (sec): 158.906
System time (sec): 0.872
Elapsed time (sec): 160.332
Maximum memory used (kb): 889060.
Average memory used (kb): N/A
Minor page faults: 154113
Major page faults: 0
Voluntary context switches: 4584