./iterations/neb0_image05_iter266_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 08:55:10
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 0.470 0.264 0.490- 6 1.63 5 1.64
2 0.598 0.503 0.523- 6 1.65 8 1.66
3 0.253 0.366 0.622- 5 1.64 7 1.64
4 0.170 0.602 0.525- 18 0.97 7 1.65
5 0.324 0.233 0.558- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.611 0.346 0.473- 12 1.49 11 1.49 1 1.63 2 1.65
7 0.235 0.526 0.656- 13 1.47 14 1.50 3 1.64 4 1.65
8 0.577 0.656 0.460- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.341 0.136 0.669- 5 1.49
10 0.241 0.179 0.446- 5 1.49
11 0.648 0.343 0.329- 6 1.49
12 0.716 0.283 0.558- 6 1.49
13 0.134 0.539 0.762- 7 1.47
14 0.366 0.583 0.702- 7 1.50
15 0.530 0.752 0.563- 8 1.49
16 0.476 0.650 0.351- 8 1.50
17 0.708 0.706 0.406- 8 1.50
18 0.213 0.606 0.438- 4 0.97
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)
0.470229040 0.264497130 0.489853200
0.597579290 0.502560330 0.522806390
0.253366210 0.366345280 0.621662390
0.169577570 0.601928070 0.525120510
0.323853260 0.233124350 0.557799460
0.611021700 0.345886990 0.473090070
0.234866610 0.525621320 0.656033890
0.577459450 0.655503150 0.460275560
0.341096700 0.135711800 0.668840780
0.240881680 0.179402450 0.446492830
0.647565650 0.343470230 0.328699020
0.716049250 0.283239240 0.557780030
0.134231500 0.539134020 0.762390070
0.365565070 0.582807890 0.702132680
0.530458310 0.752314840 0.563129710
0.475580770 0.649556180 0.350616330
0.707648640 0.705618760 0.406141110
0.213055340 0.605796090 0.438194150
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)
0.47022904 0.26449713 0.48985320
0.59757929 0.50256033 0.52280639
0.25336621 0.36634528 0.62166239
0.16957757 0.60192807 0.52512051
0.32385326 0.23312435 0.55779946
0.61102170 0.34588699 0.47309007
0.23486661 0.52562132 0.65603389
0.57745945 0.65550315 0.46027556
0.34109670 0.13571180 0.66884078
0.24088168 0.17940245 0.44649283
0.64756565 0.34347023 0.32869902
0.71604925 0.28323924 0.55778003
0.13423150 0.53913402 0.76239007
0.36556507 0.58280789 0.70213268
0.53045831 0.75231484 0.56312971
0.47558077 0.64955618 0.35061633
0.70764864 0.70561876 0.40614111
0.21305534 0.60579609 0.43819415
position of ions in cartesian coordinates (Angst):
4.70229040 2.64497130 4.89853200
5.97579290 5.02560330 5.22806390
2.53366210 3.66345280 6.21662390
1.69577570 6.01928070 5.25120510
3.23853260 2.33124350 5.57799460
6.11021700 3.45886990 4.73090070
2.34866610 5.25621320 6.56033890
5.77459450 6.55503150 4.60275560
3.41096700 1.35711800 6.68840780
2.40881680 1.79402450 4.46492830
6.47565650 3.43470230 3.28699020
7.16049250 2.83239240 5.57780030
1.34231500 5.39134020 7.62390070
3.65565070 5.82807890 7.02132680
5.30458310 7.52314840 5.63129710
4.75580770 6.49556180 3.50616330
7.07648640 7.05618760 4.06141110
2.13055340 6.05796090 4.38194150
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4063 (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) : 0.3672853E+03 (-0.1430411E+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 = 892.31916864
-Hartree energ DENC = -2687.51174352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83528231
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00122453
eigenvalues EBANDS = -270.08100449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.28529640 eV
energy without entropy = 367.28652093 energy(sigma->0) = 367.28570457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3628199E+03 (-0.3491942E+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 = 892.31916864
-Hartree energ DENC = -2687.51174352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83528231
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145441
eigenvalues EBANDS = -632.90354163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46543820 eV
energy without entropy = 4.46398379 energy(sigma->0) = 4.46495340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9982808E+02 (-0.9947820E+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 = 892.31916864
-Hartree energ DENC = -2687.51174352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83528231
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01772408
eigenvalues EBANDS = -732.74788782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36263833 eV
energy without entropy = -95.38036240 energy(sigma->0) = -95.36854635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4795216E+01 (-0.4783971E+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 = 892.31916864
-Hartree energ DENC = -2687.51174352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83528231
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02185409
eigenvalues EBANDS = -737.54723341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15785391 eV
energy without entropy = -100.17970800 energy(sigma->0) = -100.16513860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9373001E-01 (-0.9368425E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6748254 magnetization
Broyden mixing:
rms(total) = 0.22187E+01 rms(broyden)= 0.22176E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2687.51174352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83528231
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02150578
eigenvalues EBANDS = -737.64061512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25158392 eV
energy without entropy = -100.27308970 energy(sigma->0) = -100.25875252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8644114E+01 (-0.3113260E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1090348 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2790.31945962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60122194
PAW double counting = 3099.04103303 -3037.45674897
entropy T*S EENTRO = 0.02457396
eigenvalues EBANDS = -631.45240968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60746949 eV
energy without entropy = -91.63204346 energy(sigma->0) = -91.61566081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8236133E+00 (-0.1764478E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0248626 magnetization
Broyden mixing:
rms(total) = 0.48268E+00 rms(broyden)= 0.48262E+00
rms(prec ) = 0.58898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1336 1.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2816.07541361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67043632
PAW double counting = 4705.92424260 -4644.44368529
entropy T*S EENTRO = 0.02333659
eigenvalues EBANDS = -606.83709258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78385615 eV
energy without entropy = -90.80719274 energy(sigma->0) = -90.79163501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3784401E+00 (-0.5517302E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0464637 magnetization
Broyden mixing:
rms(total) = 0.16677E+00 rms(broyden)= 0.16676E+00
rms(prec ) = 0.22865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1919 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2831.25333285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91735931
PAW double counting = 5425.42450218 -5363.95199705
entropy T*S EENTRO = 0.02414617
eigenvalues EBANDS = -592.52041365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40541605 eV
energy without entropy = -90.42956222 energy(sigma->0) = -90.41346478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8805697E-01 (-0.1275602E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0494456 magnetization
Broyden mixing:
rms(total) = 0.43570E-01 rms(broyden)= 0.43544E-01
rms(prec ) = 0.88958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.3886 1.1059 1.1059 1.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2847.03591154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92605072
PAW double counting = 5723.34094085 -5661.92624531
entropy T*S EENTRO = 0.02626045
eigenvalues EBANDS = -577.60277409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31735908 eV
energy without entropy = -90.34361953 energy(sigma->0) = -90.32611256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8816017E-02 (-0.4205046E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0398402 magnetization
Broyden mixing:
rms(total) = 0.32049E-01 rms(broyden)= 0.32032E-01
rms(prec ) = 0.57179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.1520 2.1520 1.0955 1.0955 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2855.45666201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28353020
PAW double counting = 5761.96828874 -5700.56833676
entropy T*S EENTRO = 0.02498699
eigenvalues EBANDS = -569.51467006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30854306 eV
energy without entropy = -90.33353006 energy(sigma->0) = -90.31687206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2454816E-02 (-0.4736160E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0407336 magnetization
Broyden mixing:
rms(total) = 0.15657E-01 rms(broyden)= 0.15654E-01
rms(prec ) = 0.38381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.3680 2.3318 0.9540 0.9540 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2856.44862814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25141567
PAW double counting = 5721.99658234 -5660.57225041
entropy T*S EENTRO = 0.02546166
eigenvalues EBANDS = -568.51789883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31099788 eV
energy without entropy = -90.33645954 energy(sigma->0) = -90.31948510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3536316E-02 (-0.9081855E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0473212 magnetization
Broyden mixing:
rms(total) = 0.16020E-01 rms(broyden)= 0.16008E-01
rms(prec ) = 0.28397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.6382 2.4010 1.0951 1.0951 1.0399 1.0399 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2858.76322138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28502416
PAW double counting = 5700.58782389 -5639.14091749
entropy T*S EENTRO = 0.02500017
eigenvalues EBANDS = -566.26256337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31453420 eV
energy without entropy = -90.33953436 energy(sigma->0) = -90.32286758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1741929E-02 (-0.1620694E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0447912 magnetization
Broyden mixing:
rms(total) = 0.90003E-02 rms(broyden)= 0.89991E-02
rms(prec ) = 0.18793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
3.2704 2.5826 1.6233 1.0727 1.0727 1.0298 1.0298 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2860.24153242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32695833
PAW double counting = 5703.16978999 -5641.72617317
entropy T*S EENTRO = 0.02513869
eigenvalues EBANDS = -564.82477737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31627612 eV
energy without entropy = -90.34141481 energy(sigma->0) = -90.32465569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4741767E-02 (-0.2764894E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0423943 magnetization
Broyden mixing:
rms(total) = 0.74544E-02 rms(broyden)= 0.74476E-02
rms(prec ) = 0.11784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
4.0228 2.5894 2.0786 1.1038 1.1038 0.8844 0.8844 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2861.99181139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35065631
PAW double counting = 5704.66905618 -5643.22225071
entropy T*S EENTRO = 0.02531967
eigenvalues EBANDS = -563.10630779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32101789 eV
energy without entropy = -90.34633756 energy(sigma->0) = -90.32945778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2125257E-02 (-0.3436416E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0421592 magnetization
Broyden mixing:
rms(total) = 0.60994E-02 rms(broyden)= 0.60987E-02
rms(prec ) = 0.89463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
4.7781 2.4753 2.4753 1.0475 1.0475 1.1802 1.1802 1.0887 0.8249 0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.50016150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36002526
PAW double counting = 5705.92224333 -5644.47712270
entropy T*S EENTRO = 0.02517539
eigenvalues EBANDS = -562.60762275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32314315 eV
energy without entropy = -90.34831854 energy(sigma->0) = -90.33153495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2449356E-02 (-0.1068758E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0433911 magnetization
Broyden mixing:
rms(total) = 0.31418E-02 rms(broyden)= 0.31360E-02
rms(prec ) = 0.47441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
5.9848 2.7897 2.3218 1.7522 1.0308 1.0308 1.1060 1.1060 0.9126 0.8330
0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.69372221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35443973
PAW double counting = 5702.39931296 -5640.95384703
entropy T*S EENTRO = 0.02510035
eigenvalues EBANDS = -562.41119613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32559251 eV
energy without entropy = -90.35069285 energy(sigma->0) = -90.33395929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8026503E-03 (-0.1499005E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0437533 magnetization
Broyden mixing:
rms(total) = 0.27808E-02 rms(broyden)= 0.27804E-02
rms(prec ) = 0.37773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
6.2815 2.8763 2.5839 1.7600 1.0630 1.0630 1.1383 1.1383 1.0960 0.9843
0.8302 0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.59614668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34337745
PAW double counting = 5699.62882482 -5638.18211173
entropy T*S EENTRO = 0.02509468
eigenvalues EBANDS = -562.49975353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32639516 eV
energy without entropy = -90.35148983 energy(sigma->0) = -90.33476005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5497728E-03 (-0.1018841E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0438650 magnetization
Broyden mixing:
rms(total) = 0.15771E-02 rms(broyden)= 0.15763E-02
rms(prec ) = 0.21078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
6.9297 3.2610 2.5063 2.1986 1.4527 1.0843 1.0843 1.0941 1.0941 0.9125
0.9125 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.64257700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34392485
PAW double counting = 5702.24104813 -5640.79398968
entropy T*S EENTRO = 0.02513654
eigenvalues EBANDS = -562.45480759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32694493 eV
energy without entropy = -90.35208147 energy(sigma->0) = -90.33532378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2613600E-03 (-0.5971110E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0434697 magnetization
Broyden mixing:
rms(total) = 0.78452E-03 rms(broyden)= 0.78342E-03
rms(prec ) = 0.10670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
7.4271 3.7928 2.5622 2.3325 1.4972 1.0704 1.0704 1.0494 1.0494 1.0682
1.0682 0.9039 0.8315 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.63537032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34341867
PAW double counting = 5703.32505750 -5641.87837380
entropy T*S EENTRO = 0.02517073
eigenvalues EBANDS = -562.46142889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32720629 eV
energy without entropy = -90.35237702 energy(sigma->0) = -90.33559653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.8859249E-04 (-0.7284237E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0434321 magnetization
Broyden mixing:
rms(total) = 0.59698E-03 rms(broyden)= 0.59690E-03
rms(prec ) = 0.78799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
7.6018 4.1531 2.6015 2.3484 1.8679 1.1281 1.1281 1.0951 1.0951 1.1276
1.1276 0.9617 0.8609 0.8510 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.62353292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34299770
PAW double counting = 5703.57539873 -5642.12877252
entropy T*S EENTRO = 0.02516032
eigenvalues EBANDS = -562.47286601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32729488 eV
energy without entropy = -90.35245520 energy(sigma->0) = -90.33568165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4928819E-04 (-0.1282781E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0433188 magnetization
Broyden mixing:
rms(total) = 0.36463E-03 rms(broyden)= 0.36425E-03
rms(prec ) = 0.46844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8464
7.5823 4.1694 2.5220 2.5220 1.7573 1.1485 1.1485 1.1317 1.1317 1.0515
1.0515 0.9288 0.9288 0.8411 0.8411 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.63435418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34416256
PAW double counting = 5703.56038764 -5642.11409216
entropy T*S EENTRO = 0.02515842
eigenvalues EBANDS = -562.46292627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32734417 eV
energy without entropy = -90.35250259 energy(sigma->0) = -90.33573031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.7442464E-05 (-0.3437064E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0433188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.31916864
-Hartree energ DENC = -2862.63016958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34376370
PAW double counting = 5703.16538255 -5641.71894355
entropy T*S EENTRO = 0.02515921
eigenvalues EBANDS = -562.46686377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32735161 eV
energy without entropy = -90.35251082 energy(sigma->0) = -90.33573801
--------------------------------------------------------------------------------------------------------
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 -79.8357 2 -79.7099 3 -79.6101 4 -79.4448 5 -93.1779
6 -93.1982 7 -92.8160 8 -92.8750 9 -39.7297 10 -39.7138
11 -39.7546 12 -39.7300 13 -39.4277 14 -39.3234 15 -39.8364
16 -39.8648 17 -39.7218 18 -43.8065
E-fermi : -5.7932 XC(G=0): -2.6431 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9327 2.00000
3 -23.6077 2.00000
4 -23.3345 2.00000
5 -14.1417 2.00000
6 -13.4182 2.00000
7 -12.6038 2.00000
8 -11.6800 2.00000
9 -10.5749 2.00000
10 -9.6455 2.00000
11 -9.5581 2.00000
12 -9.2417 2.00000
13 -8.8787 2.00000
14 -8.7313 2.00000
15 -8.4522 2.00000
16 -8.0169 2.00000
17 -7.7903 2.00000
18 -7.7647 2.00000
19 -7.2425 2.00000
20 -6.9147 2.00000
21 -6.7673 2.00000
22 -6.4841 2.00001
23 -6.3097 2.00159
24 -5.9960 2.05304
25 -5.9414 1.94653
26 -0.0626 0.00000
27 0.0524 0.00000
28 0.3506 0.00000
29 0.6233 0.00000
30 0.6785 0.00000
31 1.3815 0.00000
32 1.3866 0.00000
33 1.5216 0.00000
34 1.6604 0.00000
35 1.7154 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9331 2.00000
3 -23.6081 2.00000
4 -23.3351 2.00000
5 -14.1419 2.00000
6 -13.4187 2.00000
7 -12.6042 2.00000
8 -11.6801 2.00000
9 -10.5756 2.00000
10 -9.6443 2.00000
11 -9.5577 2.00000
12 -9.2412 2.00000
13 -8.8845 2.00000
14 -8.7322 2.00000
15 -8.4502 2.00000
16 -8.0229 2.00000
17 -7.7889 2.00000
18 -7.7598 2.00000
19 -7.2441 2.00000
20 -6.9188 2.00000
21 -6.7671 2.00000
22 -6.4858 2.00001
23 -6.3104 2.00156
24 -5.9960 2.05298
25 -5.9432 1.95210
26 0.0033 0.00000
27 0.1928 0.00000
28 0.3541 0.00000
29 0.5592 0.00000
30 0.8493 0.00000
31 0.9737 0.00000
32 1.3035 0.00000
33 1.4758 0.00000
34 1.6325 0.00000
35 1.7245 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9331 2.00000
3 -23.6083 2.00000
4 -23.3350 2.00000
5 -14.1417 2.00000
6 -13.4186 2.00000
7 -12.6051 2.00000
8 -11.6800 2.00000
9 -10.5716 2.00000
10 -9.6526 2.00000
11 -9.5565 2.00000
12 -9.2409 2.00000
13 -8.8770 2.00000
14 -8.7321 2.00000
15 -8.4572 2.00000
16 -8.0215 2.00000
17 -7.7884 2.00000
18 -7.7646 2.00000
19 -7.2424 2.00000
20 -6.9113 2.00000
21 -6.7703 2.00000
22 -6.4835 2.00001
23 -6.3128 2.00148
24 -5.9957 2.05272
25 -5.9394 1.94024
26 -0.0499 0.00000
27 0.1597 0.00000
28 0.5091 0.00000
29 0.5562 0.00000
30 0.6651 0.00000
31 1.0134 0.00000
32 1.3872 0.00000
33 1.5091 0.00000
34 1.5712 0.00000
35 1.6962 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9331 2.00000
3 -23.6082 2.00000
4 -23.3351 2.00000
5 -14.1420 2.00000
6 -13.4185 2.00000
7 -12.6042 2.00000
8 -11.6805 2.00000
9 -10.5752 2.00000
10 -9.6457 2.00000
11 -9.5585 2.00000
12 -9.2420 2.00000
13 -8.8791 2.00000
14 -8.7318 2.00000
15 -8.4529 2.00000
16 -8.0174 2.00000
17 -7.7910 2.00000
18 -7.7653 2.00000
19 -7.2432 2.00000
20 -6.9157 2.00000
21 -6.7680 2.00000
22 -6.4849 2.00001
23 -6.3103 2.00157
24 -5.9967 2.05366
25 -5.9422 1.94918
26 -0.0611 0.00000
27 0.0594 0.00000
28 0.4736 0.00000
29 0.6676 0.00000
30 0.7382 0.00000
31 0.9838 0.00000
32 1.3976 0.00000
33 1.4824 0.00000
34 1.6009 0.00000
35 1.6647 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1930 2.00000
2 -23.9332 2.00000
3 -23.6082 2.00000
4 -23.3350 2.00000
5 -14.1416 2.00000
6 -13.4188 2.00000
7 -12.6050 2.00000
8 -11.6797 2.00000
9 -10.5719 2.00000
10 -9.6509 2.00000
11 -9.5556 2.00000
12 -9.2399 2.00000
13 -8.8823 2.00000
14 -8.7327 2.00000
15 -8.4546 2.00000
16 -8.0270 2.00000
17 -7.7865 2.00000
18 -7.7589 2.00000
19 -7.2434 2.00000
20 -6.9144 2.00000
21 -6.7697 2.00000
22 -6.4845 2.00001
23 -6.3128 2.00148
24 -5.9949 2.05190
25 -5.9405 1.94381
26 0.0255 0.00000
27 0.2472 0.00000
28 0.5221 0.00000
29 0.6194 0.00000
30 0.7091 0.00000
31 1.0877 0.00000
32 1.2690 0.00000
33 1.2924 0.00000
34 1.4154 0.00000
35 1.5229 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9331 2.00000
3 -23.6081 2.00000
4 -23.3352 2.00000
5 -14.1417 2.00000
6 -13.4186 2.00000
7 -12.6050 2.00000
8 -11.6800 2.00000
9 -10.5716 2.00000
10 -9.6525 2.00000
11 -9.5564 2.00000
12 -9.2408 2.00000
13 -8.8769 2.00000
14 -8.7321 2.00000
15 -8.4574 2.00000
16 -8.0214 2.00000
17 -7.7884 2.00000
18 -7.7645 2.00000
19 -7.2425 2.00000
20 -6.9113 2.00000
21 -6.7703 2.00000
22 -6.4837 2.00001
23 -6.3128 2.00148
24 -5.9956 2.05260
25 -5.9393 1.94016
26 -0.0461 0.00000
27 0.1301 0.00000
28 0.5647 0.00000
29 0.7077 0.00000
30 0.8113 0.00000
31 0.9922 0.00000
32 1.0992 0.00000
33 1.3811 0.00000
34 1.4378 0.00000
35 1.6214 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9332 2.00000
3 -23.6080 2.00000
4 -23.3351 2.00000
5 -14.1420 2.00000
6 -13.4187 2.00000
7 -12.6041 2.00000
8 -11.6802 2.00000
9 -10.5755 2.00000
10 -9.6442 2.00000
11 -9.5578 2.00000
12 -9.2410 2.00000
13 -8.8844 2.00000
14 -8.7323 2.00000
15 -8.4504 2.00000
16 -8.0229 2.00000
17 -7.7886 2.00000
18 -7.7598 2.00000
19 -7.2440 2.00000
20 -6.9189 2.00000
21 -6.7672 2.00000
22 -6.4858 2.00001
23 -6.3104 2.00157
24 -5.9958 2.05286
25 -5.9432 1.95228
26 0.0025 0.00000
27 0.1690 0.00000
28 0.4798 0.00000
29 0.5933 0.00000
30 0.9476 0.00000
31 1.0209 0.00000
32 1.1402 0.00000
33 1.2760 0.00000
34 1.5588 0.00000
35 1.6157 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9327 2.00000
3 -23.6078 2.00000
4 -23.3347 2.00000
5 -14.1415 2.00000
6 -13.4186 2.00000
7 -12.6047 2.00000
8 -11.6793 2.00000
9 -10.5716 2.00000
10 -9.6506 2.00000
11 -9.5554 2.00000
12 -9.2395 2.00000
13 -8.8820 2.00000
14 -8.7322 2.00000
15 -8.4544 2.00000
16 -8.0266 2.00000
17 -7.7858 2.00000
18 -7.7584 2.00000
19 -7.2429 2.00000
20 -6.9141 2.00000
21 -6.7688 2.00000
22 -6.4840 2.00001
23 -6.3120 2.00151
24 -5.9943 2.05130
25 -5.9400 1.94232
26 0.0363 0.00000
27 0.1893 0.00000
28 0.5817 0.00000
29 0.7262 0.00000
30 0.8794 0.00000
31 1.0977 0.00000
32 1.1917 0.00000
33 1.2235 0.00000
34 1.2881 0.00000
35 1.4760 0.00000
--------------------------------------------------------------------------------------------------------
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
13.705 -16.794 -0.025 -0.025 0.001 0.032 0.032 -0.001
-16.794 20.609 0.032 0.032 -0.001 -0.040 -0.040 0.001
-0.025 0.032 -10.279 0.011 -0.054 12.702 -0.014 0.072
-0.025 0.032 0.011 -10.265 0.043 -0.014 12.683 -0.057
0.001 -0.001 -0.054 0.043 -10.389 0.072 -0.057 12.849
0.032 -0.040 12.702 -0.014 0.072 -15.616 0.019 -0.096
0.032 -0.040 -0.014 12.683 -0.057 0.019 -15.591 0.076
-0.001 0.001 0.072 -0.057 12.849 -0.096 0.076 -15.814
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.089 0.084 -0.003 0.036 0.034 -0.001
0.579 0.140 0.082 0.081 -0.002 0.016 0.015 -0.001
0.089 0.082 2.269 -0.025 0.113 0.281 -0.015 0.074
0.084 0.081 -0.025 2.253 -0.082 -0.015 0.264 -0.058
-0.003 -0.002 0.113 -0.082 2.504 0.074 -0.058 0.434
0.036 0.016 0.281 -0.015 0.074 0.039 -0.005 0.021
0.034 0.015 -0.015 0.264 -0.058 -0.005 0.036 -0.016
-0.001 -0.001 0.074 -0.058 0.434 0.021 -0.016 0.084
------------------------ 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 712.08919 897.21280 -716.98475 -66.48736 -32.97697 -322.15184
Hartree 1386.45109 1357.30494 118.85938 -40.01233 -23.28733 -217.34512
E(xc) -204.13107 -203.54375 -204.22959 -0.06501 -0.03230 -0.31045
Local -2683.35096 -2816.48382 19.22173 103.24086 54.63829 524.59597
n-local 15.98352 15.56475 17.51055 0.01384 0.26793 0.19660
augment 7.71496 7.14007 6.97841 0.11969 0.02895 0.75683
Kinetic 754.82168 731.77166 747.50839 3.01163 0.98979 13.76991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8885375 -3.5003006 -3.6028173 -0.1786922 -0.3716366 -0.4880840
in kB -4.6279494 -5.6081023 -5.7723522 -0.2862967 -0.5954278 -0.7819971
external PRESSURE = -5.3361346 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.151E+03 0.796E+02 0.404E+02 -.161E+03 -.899E+02 -.246E+00 0.104E+02 0.103E+02 -.251E-03 -.547E-03 -.412E-03
-.104E+03 -.685E+02 -.662E+02 0.106E+03 0.694E+02 0.878E+02 -.197E+01 -.692E+00 -.216E+02 0.100E-03 0.247E-03 0.273E-03
0.111E+03 0.738E+02 -.984E+02 -.122E+03 -.785E+02 0.104E+03 0.113E+02 0.425E+01 -.612E+01 0.188E-03 -.635E-03 0.458E-03
0.140E+03 -.139E+03 0.639E+02 -.172E+03 0.152E+03 -.535E+02 0.323E+02 -.128E+02 -.105E+02 -.599E-03 -.329E-04 0.266E-04
0.694E+02 0.159E+03 -.764E+01 -.709E+02 -.162E+03 0.786E+01 0.152E+01 0.323E+01 -.176E+00 0.130E-02 0.143E-03 -.264E-03
-.142E+03 0.734E+02 0.586E+02 0.146E+03 -.744E+02 -.600E+02 -.324E+01 0.120E+01 0.151E+01 -.123E-02 -.839E-03 0.381E-04
0.181E+02 -.797E+02 -.142E+03 -.180E+02 0.817E+02 0.145E+03 0.572E-01 -.191E+01 -.280E+01 -.312E-03 -.298E-03 -.551E-03
-.265E+02 -.140E+03 0.548E+02 0.263E+02 0.144E+03 -.566E+02 0.362E+00 -.362E+01 0.180E+01 -.696E-04 -.909E-04 -.113E-03
0.142E+01 0.395E+02 -.350E+02 -.103E+01 -.416E+02 0.374E+02 -.358E+00 0.207E+01 -.239E+01 0.947E-04 -.466E-04 0.128E-03
0.303E+02 0.295E+02 0.331E+02 -.322E+02 -.306E+02 -.354E+02 0.175E+01 0.114E+01 0.239E+01 0.176E-03 0.220E-04 -.447E-04
-.226E+02 0.963E+01 0.488E+02 0.233E+02 -.973E+01 -.519E+02 -.781E+00 0.628E-01 0.306E+01 -.754E-04 -.431E-04 -.102E-03
-.393E+02 0.253E+02 -.201E+02 0.415E+02 -.267E+02 0.219E+02 -.227E+01 0.132E+01 -.182E+01 -.582E-04 0.318E-04 0.787E-04
0.302E+02 -.106E+02 -.441E+02 -.326E+02 0.109E+02 0.466E+02 0.225E+01 -.306E+00 -.238E+01 -.168E-03 -.400E-04 0.149E-03
-.225E+02 -.263E+02 -.353E+02 0.250E+02 0.274E+02 0.361E+02 -.268E+01 -.118E+01 -.100E+01 0.187E-03 0.466E-04 0.952E-04
0.965E+00 -.358E+02 -.208E+02 -.197E+01 0.378E+02 0.230E+02 0.992E+00 -.208E+01 -.216E+01 -.666E-04 0.647E-04 0.636E-04
0.150E+02 -.168E+02 0.394E+02 -.170E+02 0.167E+02 -.416E+02 0.203E+01 0.982E-01 0.223E+01 -.166E-04 -.355E-04 -.659E-04
-.315E+02 -.243E+02 0.192E+02 0.341E+02 0.253E+02 -.204E+02 -.270E+01 -.105E+01 0.110E+01 -.367E-04 -.813E-04 -.635E-04
-.220E+02 -.198E+02 0.934E+02 0.255E+02 0.202E+02 -.101E+03 -.344E+01 -.456E+00 0.744E+01 -.204E-03 -.635E-04 0.421E-03
-----------------------------------------------------------------------------------------------
-.348E+02 0.385E+00 0.211E+02 0.391E-13 0.121E-12 -.142E-13 0.348E+02 -.379E+00 -.211E+02 -.104E-02 -.220E-02 0.116E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70229 2.64497 4.89853 -0.016091 0.067979 0.086495
5.97579 5.02560 5.22806 -0.109020 0.229387 -0.087852
2.53366 3.66345 6.21662 0.233938 -0.421911 -0.074433
1.69578 6.01928 5.25121 -0.030418 0.208497 -0.132716
3.23853 2.33124 5.57799 -0.047640 0.158281 0.042319
6.11022 3.45887 4.73090 0.182296 0.202148 0.077023
2.34867 5.25621 6.56034 0.068833 0.144036 -0.111053
5.77459 6.55503 4.60276 0.183889 -0.140601 -0.073886
3.41097 1.35712 6.68841 0.024850 -0.069131 -0.028266
2.40882 1.79402 4.46493 -0.087924 0.002905 0.082937
6.47566 3.43470 3.28699 -0.016230 -0.033469 -0.025180
7.16049 2.83239 5.57780 -0.048817 -0.051343 -0.000775
1.34231 5.39134 7.62390 -0.201251 0.019204 0.110793
3.65565 5.82808 7.02133 -0.104958 -0.090031 -0.212528
5.30458 7.52315 5.63130 -0.014549 -0.154170 0.111011
4.75581 6.49556 3.50616 0.006655 0.020751 -0.014949
7.07649 7.05619 4.06141 -0.080721 -0.069751 -0.029014
2.13055 6.05796 4.38194 0.057159 -0.022780 0.280076
-----------------------------------------------------------------------------------
total drift: 0.002522 0.003701 0.010164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3273516113 eV
energy without entropy= -90.3525108180 energy(sigma->0) = -90.33573801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.236 2.960 0.005 4.201
3 1.233 2.983 0.004 4.220
4 1.241 2.952 0.010 4.203
5 0.670 0.953 0.310 1.933
6 0.671 0.957 0.308 1.936
7 0.673 0.963 0.305 1.941
8 0.687 0.972 0.196 1.854
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.155 0.001 0.000 0.156
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 156.874
User time (sec): 156.042
System time (sec): 0.832
Elapsed time (sec): 157.014
Maximum memory used (kb): 882208.
Average memory used (kb): N/A
Minor page faults: 144248
Major page faults: 0
Voluntary context switches: 2506