iterations/neb0_image09_iter53_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 2024.09.29 22:56:46
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 0.212 0.494- 6 1.64 5 1.65
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.330 0.355 0.675- 5 1.65 7 1.65
4 0.368 0.586 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.341 0.103 0.683- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.232 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.478 0.677 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472479980 0.211755140 0.494045860
0.560067650 0.451763260 0.402149290
0.329595010 0.355115740 0.674615080
0.367789770 0.585912360 0.538552340
0.336057580 0.216230450 0.586454420
0.602905460 0.298766810 0.445065350
0.296279010 0.516484500 0.669332250
0.506667570 0.598986710 0.451109960
0.340797050 0.102987730 0.682548640
0.217575070 0.208776360 0.495991100
0.658461080 0.231529340 0.325088720
0.702350410 0.307777310 0.555924840
0.149651090 0.538255640 0.656083000
0.350610710 0.576827740 0.794035300
0.323607910 0.877813580 0.412955630
0.477620250 0.677004730 0.328691940
0.610156250 0.664136350 0.536254610
0.307414330 0.852394180 0.482159670
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)
0.47247998 0.21175514 0.49404586
0.56006765 0.45176326 0.40214929
0.32959501 0.35511574 0.67461508
0.36778977 0.58591236 0.53855234
0.33605758 0.21623045 0.58645442
0.60290546 0.29876681 0.44506535
0.29627901 0.51648450 0.66933225
0.50666757 0.59898671 0.45110996
0.34079705 0.10298773 0.68254864
0.21757507 0.20877636 0.49599110
0.65846108 0.23152934 0.32508872
0.70235041 0.30777731 0.55592484
0.14965109 0.53825564 0.65608300
0.35061071 0.57682774 0.79403530
0.32360791 0.87781358 0.41295563
0.47762025 0.67700473 0.32869194
0.61015625 0.66413635 0.53625461
0.30741433 0.85239418 0.48215967
position of ions in cartesian coordinates (Angst):
4.72479980 2.11755140 4.94045860
5.60067650 4.51763260 4.02149290
3.29595010 3.55115740 6.74615080
3.67789770 5.85912360 5.38552340
3.36057580 2.16230450 5.86454420
6.02905460 2.98766810 4.45065350
2.96279010 5.16484500 6.69332250
5.06667570 5.98986710 4.51109960
3.40797050 1.02987730 6.82548640
2.17575070 2.08776360 4.95991100
6.58461080 2.31529340 3.25088720
7.02350410 3.07777310 5.55924840
1.49651090 5.38255640 6.56083000
3.50610710 5.76827740 7.94035300
3.23607910 8.77813580 4.12955630
4.77620250 6.77004730 3.28691940
6.10156250 6.64136350 5.36254610
3.07414330 8.52394180 4.82159670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
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) : 0.3743774E+03 (-0.1427859E+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 = 1075.80382781
-Hartree energ DENC = -2867.72435707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06404999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01551669
eigenvalues EBANDS = -266.50645617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37739923 eV
energy without entropy = 374.36188254 energy(sigma->0) = 374.37222700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718636E+03 (-0.3594914E+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 = 1075.80382781
-Hartree energ DENC = -2867.72435707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06404999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00523242
eigenvalues EBANDS = -638.35980085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51377029 eV
energy without entropy = 2.50853786 energy(sigma->0) = 2.51202615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917743E+02 (-0.9884159E+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 = 1075.80382781
-Hartree energ DENC = -2867.72435707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06404999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437408
eigenvalues EBANDS = -737.54637415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66366135 eV
energy without entropy = -96.67803543 energy(sigma->0) = -96.66845271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4540370E+01 (-0.4531186E+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 = 1075.80382781
-Hartree energ DENC = -2867.72435707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06404999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01848734
eigenvalues EBANDS = -742.09085696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20403090 eV
energy without entropy = -101.22251824 energy(sigma->0) = -101.21019335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9042887E-01 (-0.9038878E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6967557 magnetization
Broyden mixing:
rms(total) = 0.22639E+01 rms(broyden)= 0.22630E+01
rms(prec ) = 0.27672E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -2867.72435707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06404999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817817
eigenvalues EBANDS = -742.18097667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29445978 eV
energy without entropy = -101.31263795 energy(sigma->0) = -101.30051917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8633982E+01 (-0.3084630E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1281088 magnetization
Broyden mixing:
rms(total) = 0.11879E+01 rms(broyden)= 0.11876E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -2969.52064408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88440114
PAW double counting = 3149.87052047 -3088.25549701
entropy T*S EENTRO = 0.01667582
eigenvalues EBANDS = -637.09491357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66047822 eV
energy without entropy = -92.67715403 energy(sigma->0) = -92.66603682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8624113E+00 (-0.1710988E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0423260 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47934E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1142 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -2995.77863232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05119507
PAW double counting = 4855.82695069 -4794.33334911
entropy T*S EENTRO = 0.01487157
eigenvalues EBANDS = -612.01808186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79806696 eV
energy without entropy = -91.81293853 energy(sigma->0) = -91.80302415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3766248E+00 (-0.5476341E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0615314 magnetization
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16257E+00
rms(prec ) = 0.22210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1932 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3011.42703628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35176247
PAW double counting = 5622.37525115 -5560.89126853
entropy T*S EENTRO = 0.01380578
eigenvalues EBANDS = -597.28293579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42144220 eV
energy without entropy = -91.43524798 energy(sigma->0) = -91.42604412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8252843E-01 (-0.1300738E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0635640 magnetization
Broyden mixing:
rms(total) = 0.42317E-01 rms(broyden)= 0.42296E-01
rms(prec ) = 0.85961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
2.4490 1.0961 1.0961 1.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3027.25088310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35433349
PAW double counting = 5920.64398618 -5859.21301678
entropy T*S EENTRO = 0.01376476
eigenvalues EBANDS = -582.32607732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33891376 eV
energy without entropy = -91.35267853 energy(sigma->0) = -91.34350202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9039528E-02 (-0.4593501E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0528859 magnetization
Broyden mixing:
rms(total) = 0.30445E-01 rms(broyden)= 0.30434E-01
rms(prec ) = 0.53546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
2.5044 2.5044 0.9539 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3037.30860911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74805924
PAW double counting = 5934.05398552 -5872.63789420
entropy T*S EENTRO = 0.01403361
eigenvalues EBANDS = -572.63842830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32987423 eV
energy without entropy = -91.34390785 energy(sigma->0) = -91.33455211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4690503E-02 (-0.1392954E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0606676 magnetization
Broyden mixing:
rms(total) = 0.15534E-01 rms(broyden)= 0.15526E-01
rms(prec ) = 0.30510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6791
2.8258 1.9985 1.9985 0.9470 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3038.48929757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64362445
PAW double counting = 5847.28639304 -5785.82137798
entropy T*S EENTRO = 0.01397917
eigenvalues EBANDS = -571.40686485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33456474 eV
energy without entropy = -91.34854391 energy(sigma->0) = -91.33922446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2889596E-02 (-0.3072603E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0607986 magnetization
Broyden mixing:
rms(total) = 0.11553E-01 rms(broyden)= 0.11553E-01
rms(prec ) = 0.19562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
3.6244 2.5403 2.0427 1.1493 1.1493 0.9674 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3041.56595630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74968063
PAW double counting = 5869.52669901 -5808.05986819
entropy T*S EENTRO = 0.01393443
eigenvalues EBANDS = -568.44092292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33745433 eV
energy without entropy = -91.35138877 energy(sigma->0) = -91.34209914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3811389E-02 (-0.1762378E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0577957 magnetization
Broyden mixing:
rms(total) = 0.43718E-02 rms(broyden)= 0.43672E-02
rms(prec ) = 0.87733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
4.4546 2.5288 2.2318 1.4580 0.9576 1.0397 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.20349112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76867961
PAW double counting = 5871.79376639 -5810.32909013
entropy T*S EENTRO = 0.01397878
eigenvalues EBANDS = -566.82408826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34126572 eV
energy without entropy = -91.35524450 energy(sigma->0) = -91.34592531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3340255E-02 (-0.5515253E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0577632 magnetization
Broyden mixing:
rms(total) = 0.31749E-02 rms(broyden)= 0.31732E-02
rms(prec ) = 0.52964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
5.5743 2.6770 2.3719 1.6291 0.9138 1.0637 1.0637 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.75379630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77215758
PAW double counting = 5876.75612675 -5815.29157845
entropy T*S EENTRO = 0.01401597
eigenvalues EBANDS = -566.28051054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34460598 eV
energy without entropy = -91.35862194 energy(sigma->0) = -91.34927797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1527587E-02 (-0.1368755E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0573149 magnetization
Broyden mixing:
rms(total) = 0.33265E-02 rms(broyden)= 0.33261E-02
rms(prec ) = 0.46290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
6.1518 2.7511 2.1475 2.0585 1.2244 1.2244 0.9396 0.9396 1.1437 1.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.96564231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77675175
PAW double counting = 5878.11646121 -5816.65367236
entropy T*S EENTRO = 0.01400039
eigenvalues EBANDS = -566.07301126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34613357 eV
energy without entropy = -91.36013396 energy(sigma->0) = -91.35080036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1265422E-02 (-0.3257364E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0585010 magnetization
Broyden mixing:
rms(total) = 0.19553E-02 rms(broyden)= 0.19529E-02
rms(prec ) = 0.27117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
6.8702 3.2009 2.5241 1.9905 1.1504 1.1504 1.1514 0.9455 0.9704 1.0226
1.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.77798811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76112332
PAW double counting = 5870.08259086 -5808.61679902
entropy T*S EENTRO = 0.01397002
eigenvalues EBANDS = -566.24927506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34739899 eV
energy without entropy = -91.36136900 energy(sigma->0) = -91.35205566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2700901E-03 (-0.4182983E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0584150 magnetization
Broyden mixing:
rms(total) = 0.12917E-02 rms(broyden)= 0.12915E-02
rms(prec ) = 0.17033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
7.0689 3.3491 2.5632 2.1108 1.4617 1.1350 1.1350 1.1354 1.1354 0.9211
0.9211 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.81457219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76287975
PAW double counting = 5872.04978883 -5810.58481870
entropy T*S EENTRO = 0.01398953
eigenvalues EBANDS = -566.21391529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34766908 eV
energy without entropy = -91.36165861 energy(sigma->0) = -91.35233225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2479195E-03 (-0.5470376E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0583734 magnetization
Broyden mixing:
rms(total) = 0.11428E-02 rms(broyden)= 0.11420E-02
rms(prec ) = 0.14534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.3154 4.0865 2.5017 2.5017 1.8352 1.1308 1.1308 1.0501 1.0501 0.9150
0.9150 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.77599382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76112057
PAW double counting = 5871.99134276 -5810.52617677
entropy T*S EENTRO = 0.01400044
eigenvalues EBANDS = -566.25118917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34791700 eV
energy without entropy = -91.36191743 energy(sigma->0) = -91.35258381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9638532E-04 (-0.9909837E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0582390 magnetization
Broyden mixing:
rms(total) = 0.54415E-03 rms(broyden)= 0.54405E-03
rms(prec ) = 0.70462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0257
7.6397 4.3225 2.7179 2.4243 1.9229 1.0413 1.0413 1.1606 1.1606 1.0729
1.0729 0.9347 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.77190331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76134102
PAW double counting = 5872.32649858 -5810.86163119
entropy T*S EENTRO = 0.01399346
eigenvalues EBANDS = -566.25529094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34801338 eV
energy without entropy = -91.36200684 energy(sigma->0) = -91.35267787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3700293E-04 (-0.1717778E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0581024 magnetization
Broyden mixing:
rms(total) = 0.37188E-03 rms(broyden)= 0.37108E-03
rms(prec ) = 0.48980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.7407 4.5643 2.7149 2.5512 1.7720 1.7720 0.9806 0.9806 1.1597 1.1597
1.0846 1.0846 0.9206 0.9206 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.78678615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76241657
PAW double counting = 5872.76248409 -5811.29780198
entropy T*S EENTRO = 0.01398687
eigenvalues EBANDS = -566.24132880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34805039 eV
energy without entropy = -91.36203725 energy(sigma->0) = -91.35271267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1948774E-04 (-0.2922089E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0581184 magnetization
Broyden mixing:
rms(total) = 0.25660E-03 rms(broyden)= 0.25658E-03
rms(prec ) = 0.32627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.9325 4.8928 2.8696 2.6359 2.1765 1.8344 1.0017 1.0017 1.1844 1.1844
1.0979 1.0979 0.9311 0.9311 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.78115876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76204909
PAW double counting = 5872.85044503 -5811.38569368
entropy T*S EENTRO = 0.01398979
eigenvalues EBANDS = -566.24668036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34806987 eV
energy without entropy = -91.36205966 energy(sigma->0) = -91.35273314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5065797E-05 (-0.1812423E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0581184 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.80382781
-Hartree energ DENC = -3043.78306089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76220134
PAW double counting = 5872.95583531 -5811.49112497
entropy T*S EENTRO = 0.01399204
eigenvalues EBANDS = -566.24489679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34807494 eV
energy without entropy = -91.36206698 energy(sigma->0) = -91.35273895
--------------------------------------------------------------------------------------------------------
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 -79.6844 2 -79.6979 3 -79.7422 4 -79.7225 5 -93.1647
6 -93.1277 7 -93.1821 8 -93.1217 9 -39.6890 10 -39.6730
11 -39.6846 12 -39.6330 13 -39.7243 14 -39.7071 15 -40.3555
16 -39.6779 17 -39.6477 18 -40.3654
E-fermi : -5.7207 XC(G=0): -2.5962 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3117 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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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
13.679 -16.760 -0.044 -0.021 0.002 0.055 0.026 -0.003
-16.760 20.566 0.055 0.026 -0.003 -0.070 -0.033 0.003
-0.044 0.055 -10.249 0.013 -0.036 12.661 -0.017 0.049
-0.021 0.026 0.013 -10.254 0.065 -0.017 12.668 -0.086
0.002 -0.003 -0.036 0.065 -10.341 0.049 -0.086 12.784
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0.026 -0.033 -0.017 12.668 -0.086 0.022 -15.568 0.116
-0.003 0.003 0.049 -0.086 12.784 -0.065 0.116 -15.724
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.152 0.069 -0.007 0.062 0.028 -0.003
0.571 0.140 0.142 0.067 -0.007 0.028 0.013 -0.001
0.152 0.142 2.263 -0.028 0.072 0.279 -0.018 0.050
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-0.003 -0.001 0.050 -0.088 0.407 0.014 -0.025 0.076
------------------------ 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 76.30477 1260.24152 -260.74458 -80.43622 -59.45244 -724.46265
Hartree 785.95138 1707.76266 550.06259 -58.90436 -40.43299 -469.21263
E(xc) -204.56500 -203.96759 -204.64552 -0.05847 -0.09426 -0.63289
Local -1443.00311 -3528.06407 -874.47008 138.18351 96.44381 1169.16585
n-local 15.25045 14.42262 14.99189 0.04539 0.33864 0.69460
augment 7.60727 6.95459 7.87917 0.05002 0.04891 0.78816
Kinetic 751.73958 732.35230 756.09094 1.02219 3.03645 23.60147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1816036 -2.7649268 -3.3025344 -0.0979495 -0.1118869 -0.0580738
in kB -5.0974931 -4.4299031 -5.2912457 -0.1569325 -0.1792626 -0.0930446
external PRESSURE = -4.9395473 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.189E+03 0.588E+02 0.355E+02 -.207E+03 -.673E+02 -.950E+00 0.179E+02 0.853E+01 0.629E-04 -.301E-04 0.533E-04
-.118E+03 -.401E+02 0.166E+03 0.120E+03 0.409E+02 -.184E+03 -.215E+01 -.946E+00 0.184E+02 0.202E-03 0.176E-03 -.307E-03
0.702E+02 0.528E+02 -.189E+03 -.649E+02 -.571E+02 0.208E+03 -.530E+01 0.444E+01 -.184E+02 -.782E-04 -.934E-05 0.439E-03
0.965E+02 -.157E+03 0.211E+02 -.110E+03 0.168E+03 -.298E+02 0.131E+02 -.110E+02 0.870E+01 0.108E-03 0.726E-04 0.761E-04
0.113E+03 0.140E+03 -.256E+02 -.116E+03 -.142E+03 0.258E+02 0.260E+01 0.221E+01 -.264E+00 0.103E-03 0.235E-03 0.179E-03
-.168E+03 0.762E+02 0.408E+02 0.171E+03 -.772E+02 -.407E+02 -.333E+01 0.111E+01 -.966E-01 -.158E-03 0.114E-03 -.456E-04
0.112E+03 -.872E+02 -.130E+03 -.114E+03 0.890E+02 0.132E+03 0.173E+01 -.183E+01 -.215E+01 0.113E-03 -.282E-03 0.103E-03
-.804E+02 -.151E+03 0.582E+02 0.823E+02 0.154E+03 -.588E+02 -.191E+01 -.290E+01 0.708E+00 0.376E-04 -.141E-03 -.545E-04
0.807E+01 0.400E+02 -.330E+02 -.797E+01 -.424E+02 0.350E+02 -.110E+00 0.244E+01 -.208E+01 -.236E-04 -.207E-04 0.313E-04
0.459E+02 0.168E+02 0.246E+02 -.483E+02 -.169E+02 -.265E+02 0.249E+01 0.167E+00 0.191E+01 -.186E-04 0.594E-05 0.214E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.146E+01 0.261E+01 0.160E-04 -.297E-05 -.448E-04
-.460E+02 0.683E+01 -.281E+02 0.481E+02 -.669E+01 0.304E+02 -.210E+01 -.194E+00 -.232E+01 0.184E-04 0.225E-04 0.241E-04
0.514E+02 -.142E+02 -.870E+01 -.545E+02 0.146E+02 0.841E+01 0.314E+01 -.472E+00 0.287E+00 -.174E-04 -.204E-04 0.521E-04
-.492E+01 -.247E+02 -.484E+02 0.608E+01 0.260E+02 0.511E+02 -.116E+01 -.129E+01 -.267E+01 0.462E-05 0.372E-05 0.399E-04
0.541E+01 -.125E+02 0.289E+02 -.439E+01 0.142E+02 -.334E+02 -.106E+01 -.167E+01 0.459E+01 0.331E-04 -.263E-05 0.402E-04
0.397E+00 -.319E+02 0.432E+02 -.106E+01 0.337E+02 -.459E+02 0.636E+00 -.170E+01 0.269E+01 0.271E-04 0.274E-04 -.344E-04
-.398E+02 -.320E+02 -.194E+02 0.421E+02 0.334E+02 0.212E+02 -.218E+01 -.139E+01 -.180E+01 -.831E-05 0.453E-05 -.156E-05
0.160E+02 -.433E+01 -.129E+02 -.171E+02 0.270E+01 0.173E+02 0.109E+01 0.171E+01 -.458E+01 0.455E-04 0.233E-04 -.997E-05
-----------------------------------------------------------------------------------------------
-.338E+01 -.805E+01 -.141E+02 0.178E-13 0.111E-13 -.497E-13 0.336E+01 0.802E+01 0.141E+02 0.467E-03 0.177E-03 0.562E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72480 2.11755 4.94046 -0.120080 0.034069 0.092798
5.60068 4.51763 4.02149 0.005053 -0.122549 0.001284
3.29595 3.55116 6.74615 -0.041308 0.103604 0.012249
3.67790 5.85912 5.38552 0.009392 -0.037384 -0.012980
3.36058 2.16230 5.86454 0.061920 -0.048693 -0.052723
6.02905 2.98767 4.45065 0.031320 0.062086 -0.022333
2.96279 5.16484 6.69332 0.032627 -0.057832 -0.016648
5.06668 5.98987 4.51110 -0.007193 0.036536 0.016497
3.40797 1.02988 6.82549 -0.007438 0.007209 -0.025674
2.17575 2.08776 4.95991 0.049693 -0.008193 0.029261
6.58461 2.31529 3.25089 0.011065 0.001523 -0.002613
7.02350 3.07777 5.55925 -0.014658 -0.047240 0.001493
1.49651 5.38256 6.56083 0.022312 -0.019117 0.000391
3.50611 5.76828 7.94035 -0.010408 -0.021771 -0.004084
3.23608 8.77814 4.12956 -0.039032 0.013697 0.121396
4.77620 6.77005 3.28692 -0.022323 0.031175 -0.014453
6.10156 6.64136 5.36255 0.031767 -0.003205 -0.000803
3.07414 8.52394 4.82160 0.007293 0.076083 -0.123059
-----------------------------------------------------------------------------------
total drift: -0.017213 -0.028137 -0.012798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3480749388 eV
energy without entropy= -91.3620669807 energy(sigma->0) = -91.35273895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.672 0.952 0.302 1.927
6 0.672 0.956 0.306 1.933
7 0.673 0.954 0.303 1.930
8 0.673 0.958 0.306 1.937
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 0.153
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 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.395
User time (sec): 157.603
System time (sec): 0.792
Elapsed time (sec): 158.559
Maximum memory used (kb): 886172.
Average memory used (kb): N/A
Minor page faults: 170455
Major page faults: 0
Voluntary context switches: 2241