./iterations/neb0_image08_iter89_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 00:37:40
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 0.218 0.489- 5 1.65 6 1.65
2 0.559 0.460 0.400- 6 1.64 8 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.368 0.585 0.544- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.603 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.675- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.49
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.245 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.845 0.417- 18 0.75
16 0.472 0.684 0.332- 8 1.48
17 0.609 0.671 0.538- 8 1.49
18 0.312 0.816 0.483- 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)
0.471813160 0.218462880 0.489447330
0.559355330 0.459525990 0.400229450
0.329253950 0.352481390 0.678136740
0.367957780 0.584788040 0.544098800
0.333178630 0.221072940 0.577959960
0.602725830 0.307405430 0.444455340
0.298797970 0.514459210 0.675293990
0.504657380 0.605026840 0.453599910
0.329779470 0.099452860 0.663445940
0.217629820 0.226503530 0.483398920
0.663426430 0.244586940 0.324642730
0.697083360 0.314205460 0.559901200
0.152290270 0.538088480 0.665477260
0.356453710 0.571088080 0.800060980
0.333079500 0.844689110 0.417003580
0.472437030 0.683892180 0.332494710
0.608570550 0.670920850 0.538133500
0.311595950 0.815867760 0.483277610
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)
0.47181316 0.21846288 0.48944733
0.55935533 0.45952599 0.40022945
0.32925395 0.35248139 0.67813674
0.36795778 0.58478804 0.54409880
0.33317863 0.22107294 0.57795996
0.60272583 0.30740543 0.44445534
0.29879797 0.51445921 0.67529399
0.50465738 0.60502684 0.45359991
0.32977947 0.09945286 0.66344594
0.21762982 0.22650353 0.48339892
0.66342643 0.24458694 0.32464273
0.69708336 0.31420546 0.55990120
0.15229027 0.53808848 0.66547726
0.35645371 0.57108808 0.80006098
0.33307950 0.84468911 0.41700358
0.47243703 0.68389218 0.33249471
0.60857055 0.67092085 0.53813350
0.31159595 0.81586776 0.48327761
position of ions in cartesian coordinates (Angst):
4.71813160 2.18462880 4.89447330
5.59355330 4.59525990 4.00229450
3.29253950 3.52481390 6.78136740
3.67957780 5.84788040 5.44098800
3.33178630 2.21072940 5.77959960
6.02725830 3.07405430 4.44455340
2.98797970 5.14459210 6.75293990
5.04657380 6.05026840 4.53599910
3.29779470 0.99452860 6.63445940
2.17629820 2.26503530 4.83398920
6.63426430 2.44586940 3.24642730
6.97083360 3.14205460 5.59901200
1.52290270 5.38088480 6.65477260
3.56453710 5.71088080 8.00060980
3.33079500 8.44689110 4.17003580
4.72437030 6.83892180 3.32494710
6.08570550 6.70920850 5.38133500
3.11595950 8.15867760 4.83277610
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1357
Maximum index for augmentation-charges 4062 (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) : 0.3752874E+03 (-0.1427668E+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 = 1089.97250072
-Hartree energ DENC = -2881.81706330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16343903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598161
eigenvalues EBANDS = -265.76229984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.28737621 eV
energy without entropy = 375.28139460 energy(sigma->0) = 375.28538234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716641E+03 (-0.3583984E+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 = 1089.97250072
-Hartree energ DENC = -2881.81706330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16343903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00449353
eigenvalues EBANDS = -637.42489197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.62329600 eV
energy without entropy = 3.61880247 energy(sigma->0) = 3.62179815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003050E+03 (-0.9996341E+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 = 1089.97250072
-Hartree energ DENC = -2881.81706330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16343903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01553019
eigenvalues EBANDS = -737.74093323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68170860 eV
energy without entropy = -96.69723879 energy(sigma->0) = -96.68688533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4397622E+01 (-0.4387501E+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 = 1089.97250072
-Hartree energ DENC = -2881.81706330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16343903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02081128
eigenvalues EBANDS = -742.14383664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07933091 eV
energy without entropy = -101.10014220 energy(sigma->0) = -101.08626801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8782574E-01 (-0.8778589E-01)
number of electron 50.0000189 magnetization
augmentation part 2.6933519 magnetization
Broyden mixing:
rms(total) = 0.22614E+01 rms(broyden)= 0.22605E+01
rms(prec ) = 0.27637E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -2881.81706330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16343903
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02040565
eigenvalues EBANDS = -742.23125674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16715665 eV
energy without entropy = -101.18756231 energy(sigma->0) = -101.17395854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8589029E+01 (-0.3075732E+01)
number of electron 50.0000157 magnetization
augmentation part 2.1242569 magnetization
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11837E+01
rms(prec ) = 0.13163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -2983.34661960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95265941
PAW double counting = 3147.71044894 -3086.08832526
entropy T*S EENTRO = 0.01904272
eigenvalues EBANDS = -637.43298620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57812808 eV
energy without entropy = -92.59717080 energy(sigma->0) = -92.58447565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8576054E+00 (-0.1680370E+00)
number of electron 50.0000153 magnetization
augmentation part 2.0389783 magnetization
Broyden mixing:
rms(total) = 0.48033E+00 rms(broyden)= 0.48026E+00
rms(prec ) = 0.58483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1135 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3009.59880165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10207411
PAW double counting = 4846.45306633 -4784.94991345
entropy T*S EENTRO = 0.01667343
eigenvalues EBANDS = -612.35127340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72052272 eV
energy without entropy = -91.73719616 energy(sigma->0) = -91.72608053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3786420E+00 (-0.5602677E-01)
number of electron 50.0000155 magnetization
augmentation part 2.0587190 magnetization
Broyden mixing:
rms(total) = 0.16167E+00 rms(broyden)= 0.16166E+00
rms(prec ) = 0.22136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1890 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3025.33432660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40125170
PAW double counting = 5613.14628808 -5551.65168524
entropy T*S EENTRO = 0.01515846
eigenvalues EBANDS = -597.52621907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34188076 eV
energy without entropy = -91.35703922 energy(sigma->0) = -91.34693358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8246218E-01 (-0.1285903E-01)
number of electron 50.0000155 magnetization
augmentation part 2.0604499 magnetization
Broyden mixing:
rms(total) = 0.42443E-01 rms(broyden)= 0.42421E-01
rms(prec ) = 0.86237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
2.4668 1.0950 1.0950 1.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3041.13411850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39567772
PAW double counting = 5910.83335303 -5849.39214407
entropy T*S EENTRO = 0.01509621
eigenvalues EBANDS = -582.58493489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25941858 eV
energy without entropy = -91.27451479 energy(sigma->0) = -91.26445065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9321308E-02 (-0.4674008E-02)
number of electron 50.0000154 magnetization
augmentation part 2.0497773 magnetization
Broyden mixing:
rms(total) = 0.30678E-01 rms(broyden)= 0.30665E-01
rms(prec ) = 0.53582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.5028 2.5028 0.9472 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3051.37098972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79869345
PAW double counting = 5926.16757374 -5864.74144288
entropy T*S EENTRO = 0.01545071
eigenvalues EBANDS = -572.72703449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25009727 eV
energy without entropy = -91.26554799 energy(sigma->0) = -91.25524751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4719874E-02 (-0.1371906E-02)
number of electron 50.0000155 magnetization
augmentation part 2.0573581 magnetization
Broyden mixing:
rms(total) = 0.15594E-01 rms(broyden)= 0.15586E-01
rms(prec ) = 0.30409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
2.8264 2.0238 2.0238 0.9427 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3052.53284591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69146357
PAW double counting = 5835.49910060 -5774.02455033
entropy T*S EENTRO = 0.01537001
eigenvalues EBANDS = -571.51100700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25481715 eV
energy without entropy = -91.27018716 energy(sigma->0) = -91.25994048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2984336E-02 (-0.3240944E-03)
number of electron 50.0000155 magnetization
augmentation part 2.0581135 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12648E-01
rms(prec ) = 0.20431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
3.5985 2.5940 1.9588 1.0061 1.0061 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3055.52460727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79256514
PAW double counting = 5857.96992958 -5796.49173705
entropy T*S EENTRO = 0.01530822
eigenvalues EBANDS = -568.62691202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25780148 eV
energy without entropy = -91.27310970 energy(sigma->0) = -91.26290422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3614353E-02 (-0.1709616E-03)
number of electron 50.0000154 magnetization
augmentation part 2.0550287 magnetization
Broyden mixing:
rms(total) = 0.45234E-02 rms(broyden)= 0.45189E-02
rms(prec ) = 0.89841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
4.4515 2.5665 2.1499 1.3406 0.9453 1.0399 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.08416049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80987560
PAW double counting = 5860.04976143 -5798.57421736
entropy T*S EENTRO = 0.01536976
eigenvalues EBANDS = -567.08569670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26141584 eV
energy without entropy = -91.27678560 energy(sigma->0) = -91.26653909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3091508E-02 (-0.5818207E-04)
number of electron 50.0000154 magnetization
augmentation part 2.0543205 magnetization
Broyden mixing:
rms(total) = 0.41452E-02 rms(broyden)= 0.41435E-02
rms(prec ) = 0.62862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
5.5447 2.6677 2.4115 1.6170 0.9097 1.0806 1.0806 1.0656 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.78752231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82313006
PAW double counting = 5867.89236824 -5806.41839257
entropy T*S EENTRO = 0.01539418
eigenvalues EBANDS = -566.39713686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26450734 eV
energy without entropy = -91.27990152 energy(sigma->0) = -91.26963874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2043006E-02 (-0.1895587E-04)
number of electron 50.0000154 magnetization
augmentation part 2.0539201 magnetization
Broyden mixing:
rms(total) = 0.40699E-02 rms(broyden)= 0.40695E-02
rms(prec ) = 0.53796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.3569 2.8655 2.4578 1.9536 1.1924 1.1924 0.9446 0.9446 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3058.03648658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82796544
PAW double counting = 5869.49220631 -5808.02023517
entropy T*S EENTRO = 0.01537480
eigenvalues EBANDS = -566.15302706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26655035 eV
energy without entropy = -91.28192515 energy(sigma->0) = -91.27167528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1120880E-02 (-0.4073938E-04)
number of electron 50.0000154 magnetization
augmentation part 2.0555654 magnetization
Broyden mixing:
rms(total) = 0.22691E-02 rms(broyden)= 0.22664E-02
rms(prec ) = 0.30311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
6.8519 3.1595 2.5549 1.9817 1.1495 1.1495 1.1540 0.9454 0.9454 0.9995
0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.79950554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80935675
PAW double counting = 5860.03969562 -5798.56393218
entropy T*S EENTRO = 0.01534373
eigenvalues EBANDS = -566.37628152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26767123 eV
energy without entropy = -91.28301496 energy(sigma->0) = -91.27278581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2881593E-03 (-0.6101889E-05)
number of electron 50.0000154 magnetization
augmentation part 2.0554295 magnetization
Broyden mixing:
rms(total) = 0.14524E-02 rms(broyden)= 0.14520E-02
rms(prec ) = 0.18538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9909
7.0351 3.3193 2.5853 2.2376 1.6024 1.1213 1.1213 1.1016 1.1016 0.9010
0.9010 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.82576719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81077170
PAW double counting = 5861.51881368 -5800.04390725
entropy T*S EENTRO = 0.01536551
eigenvalues EBANDS = -566.35088775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26795939 eV
energy without entropy = -91.28332490 energy(sigma->0) = -91.27308123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2700490E-03 (-0.5223638E-05)
number of electron 50.0000154 magnetization
augmentation part 2.0552889 magnetization
Broyden mixing:
rms(total) = 0.12107E-02 rms(broyden)= 0.12103E-02
rms(prec ) = 0.14993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.3508 4.0743 2.5082 2.5082 1.8369 1.1367 1.1367 1.0474 1.0474 0.9079
0.9079 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.78309221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80881664
PAW double counting = 5861.46553659 -5799.99045691
entropy T*S EENTRO = 0.01536986
eigenvalues EBANDS = -566.39205532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26822944 eV
energy without entropy = -91.28359930 energy(sigma->0) = -91.27335273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6229685E-04 (-0.7443681E-06)
number of electron 50.0000154 magnetization
augmentation part 2.0551374 magnetization
Broyden mixing:
rms(total) = 0.58650E-03 rms(broyden)= 0.58638E-03
rms(prec ) = 0.73939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
7.5625 4.2166 2.6482 2.4670 1.8724 1.0415 1.0415 1.1629 1.1629 1.0552
1.0552 0.9284 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.78826910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80948024
PAW double counting = 5862.09053389 -5800.61576257
entropy T*S EENTRO = 0.01536390
eigenvalues EBANDS = -566.38728999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26829174 eV
energy without entropy = -91.28365563 energy(sigma->0) = -91.27341304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3868254E-04 (-0.1474243E-05)
number of electron 50.0000154 magnetization
augmentation part 2.0551078 magnetization
Broyden mixing:
rms(total) = 0.36952E-03 rms(broyden)= 0.36890E-03
rms(prec ) = 0.47868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
7.7422 4.5442 2.6515 2.5657 1.7326 1.7326 0.9840 0.9840 1.1419 1.1419
0.9925 0.9925 0.9362 0.9362 0.7715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.79126021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80980013
PAW double counting = 5862.44767378 -5800.97291339
entropy T*S EENTRO = 0.01535804
eigenvalues EBANDS = -566.38464069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26833042 eV
energy without entropy = -91.28368846 energy(sigma->0) = -91.27344977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1768852E-04 (-0.2937079E-06)
number of electron 50.0000154 magnetization
augmentation part 2.0550927 magnetization
Broyden mixing:
rms(total) = 0.33070E-03 rms(broyden)= 0.33066E-03
rms(prec ) = 0.42150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9994
7.9018 4.7751 2.8345 2.4191 2.1449 2.0072 1.0053 1.0053 1.1462 1.1462
1.0207 1.0207 0.9272 0.9272 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.79426332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81000024
PAW double counting = 5862.88258729 -5801.40793523
entropy T*S EENTRO = 0.01535926
eigenvalues EBANDS = -566.38174826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26834811 eV
energy without entropy = -91.28370737 energy(sigma->0) = -91.27346786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.9323386E-05 (-0.1961350E-06)
number of electron 50.0000154 magnetization
augmentation part 2.0550927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.97250072
-Hartree energ DENC = -3057.79883629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81028233
PAW double counting = 5863.18046614 -5801.70591922
entropy T*S EENTRO = 0.01536193
eigenvalues EBANDS = -566.37736422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26835743 eV
energy without entropy = -91.28371935 energy(sigma->0) = -91.27347807
--------------------------------------------------------------------------------------------------------
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 -79.6834 2 -79.7028 3 -79.7159 4 -79.7477 5 -93.1588
6 -93.1243 7 -93.1605 8 -93.1667 9 -39.6913 10 -39.6565
11 -39.6894 12 -39.6443 13 -39.7032 14 -39.7036 15 -40.3363
16 -39.7170 17 -39.7017 18 -40.3627
E-fermi : -5.7501 XC(G=0): -2.5861 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7917 2.00000
3 -23.7864 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
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-16.760 20.566 0.055 0.026 -0.005 -0.069 -0.033 0.006
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-0.021 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.004 -0.005 -0.038 0.062 -10.343 0.051 -0.083 12.786
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0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.112
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total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.151 0.071 -0.013 0.061 0.029 -0.005
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0.151 0.141 2.265 -0.028 0.075 0.281 -0.017 0.052
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-0.005 -0.002 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 73.47782 1235.60056 -219.10800 -66.87900 -56.10845 -722.27201
Hartree 785.76180 1689.80857 582.21622 -52.88927 -38.62216 -469.40950
E(xc) -204.57975 -203.98631 -204.67318 -0.05574 -0.08792 -0.64138
Local -1439.85355 -3486.26868 -947.76302 119.83508 91.57084 1167.34035
n-local 15.06171 14.60013 15.34879 -0.01374 0.08828 0.70798
augment 7.60917 6.93828 7.77869 0.00441 0.06259 0.77217
Kinetic 751.95002 733.62139 755.10862 -0.56760 3.08634 23.48157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0397280 -2.1529930 -3.5588326 -0.5658597 -0.0104715 -0.0208235
in kB -4.8701832 -3.4494765 -5.7018808 -0.9066077 -0.0167772 -0.0333630
external PRESSURE = -4.6738469 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.191E+03 0.642E+02 0.376E+02 -.209E+03 -.727E+02 -.153E+01 0.177E+02 0.852E+01 0.379E-04 -.848E-04 0.876E-04
-.119E+03 -.433E+02 0.170E+03 0.121E+03 0.446E+02 -.190E+03 -.209E+01 -.128E+01 0.198E+02 0.825E-04 0.215E-03 -.499E-03
0.682E+02 0.641E+02 -.195E+03 -.630E+02 -.704E+02 0.215E+03 -.518E+01 0.615E+01 -.200E+02 0.188E-04 0.991E-05 0.662E-03
0.951E+02 -.151E+03 0.128E+02 -.108E+03 0.160E+03 -.213E+02 0.130E+02 -.975E+01 0.834E+01 0.774E-04 0.190E-03 0.458E-04
0.118E+03 0.139E+03 -.138E+02 -.120E+03 -.141E+03 0.135E+02 0.260E+01 0.222E+01 0.299E+00 -.793E-04 0.385E-03 0.486E-03
-.169E+03 0.762E+02 0.377E+02 0.173E+03 -.769E+02 -.376E+02 -.334E+01 0.713E+00 -.530E-01 -.898E-04 0.554E-03 -.206E-03
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.873E+02 0.138E+03 0.167E+01 -.163E+01 -.223E+01 0.209E-03 -.463E-03 0.406E-05
-.783E+02 -.154E+03 0.549E+02 0.803E+02 0.156E+03 -.559E+02 -.207E+01 -.280E+01 0.105E+01 0.163E-04 -.468E-03 -.112E-03
0.109E+02 0.416E+02 -.286E+02 -.110E+02 -.442E+02 0.304E+02 0.690E-01 0.262E+01 -.184E+01 -.328E-04 -.271E-04 0.483E-04
0.458E+02 0.144E+02 0.272E+02 -.481E+02 -.143E+02 -.292E+02 0.242E+01 -.101E+00 0.199E+01 -.340E-04 0.405E-05 0.291E-04
-.314E+02 0.244E+02 0.392E+02 0.327E+02 -.258E+02 -.418E+02 -.132E+01 0.135E+01 0.262E+01 0.239E-04 0.124E-04 -.587E-04
-.454E+02 0.725E+01 -.295E+02 0.474E+02 -.712E+01 0.319E+02 -.198E+01 -.132E+00 -.243E+01 0.303E-04 0.358E-04 0.285E-04
0.514E+02 -.145E+02 -.103E+02 -.546E+02 0.151E+02 0.101E+02 0.314E+01 -.507E+00 0.212E+00 -.155E-04 -.248E-04 0.535E-04
-.629E+01 -.237E+02 -.489E+02 0.753E+01 0.249E+02 0.516E+02 -.124E+01 -.121E+01 -.269E+01 0.117E-04 -.317E-05 0.394E-04
0.499E+01 -.205E+02 0.285E+02 -.368E+01 0.225E+02 -.328E+02 -.141E+01 -.190E+01 0.442E+01 0.329E-04 0.786E-05 0.519E-04
0.945E+00 -.320E+02 0.432E+02 -.165E+01 0.337E+02 -.458E+02 0.702E+00 -.172E+01 0.267E+01 0.284E-04 0.660E-05 -.217E-04
-.398E+02 -.322E+02 -.195E+02 0.420E+02 0.336E+02 0.212E+02 -.218E+01 -.139E+01 -.177E+01 -.230E-04 -.827E-05 -.617E-05
0.197E+02 -.123E+02 -.114E+02 -.212E+02 0.105E+02 0.157E+02 0.146E+01 0.195E+01 -.441E+01 0.504E-04 0.280E-04 0.143E-04
-----------------------------------------------------------------------------------------------
-.271E+01 -.103E+02 -.144E+02 -.639E-13 -.568E-13 0.568E-13 0.271E+01 0.103E+02 0.145E+02 0.345E-03 0.370E-03 0.647E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71813 2.18463 4.89447 -0.007953 0.047351 0.003205
5.59355 4.59526 4.00229 0.023819 0.031565 0.071860
3.29254 3.52481 6.78137 -0.007114 -0.073866 -0.114643
3.67958 5.84788 5.44099 0.175141 -0.005099 -0.127009
3.33179 2.21073 5.77960 -0.012279 0.005962 0.031044
6.02726 3.07405 4.44455 0.003606 -0.061130 0.010070
2.98798 5.14459 6.75294 -0.024440 -0.063865 0.066490
5.04657 6.05027 4.53600 -0.048867 -0.093172 0.049912
3.29779 0.99453 6.63446 0.002859 0.039391 -0.025558
2.17630 2.26504 4.83399 0.042872 -0.003827 0.052850
6.63426 2.44587 3.24643 0.003500 -0.081019 0.026164
6.97083 3.14205 5.59901 0.010309 0.004102 -0.037377
1.52290 5.38088 6.65477 0.001705 0.001705 -0.003168
3.56454 5.71088 8.00061 0.003210 0.012895 0.004228
3.33079 8.44689 4.17004 -0.098313 0.107436 0.116107
4.72437 6.83892 3.32495 -0.000100 -0.023219 0.011056
6.08571 6.70921 5.38134 -0.019451 -0.021837 -0.026065
3.11596 8.15868 4.83278 -0.048503 0.176627 -0.109165
-----------------------------------------------------------------------------------
total drift: 0.007261 0.017262 0.015829
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2683574298 eV
energy without entropy= -91.2837193548 energy(sigma->0) = -91.27347807
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.237 2.973 0.005 4.215
3 1.238 2.964 0.005 4.208
4 1.236 2.974 0.005 4.214
5 0.672 0.952 0.300 1.924
6 0.672 0.957 0.306 1.935
7 0.673 0.957 0.305 1.936
8 0.673 0.953 0.302 1.929
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.362
User time (sec): 156.614
System time (sec): 0.748
Elapsed time (sec): 157.548
Maximum memory used (kb): 891600.
Average memory used (kb): N/A
Minor page faults: 172123
Major page faults: 0
Voluntary context switches: 2671