iterations/neb0_image01_iter146_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 03:17:42
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 0.466 0.250 0.476- 5 1.64 6 1.64
2 0.555 0.476 0.357- 6 1.64 8 1.65
3 0.327 0.379 0.668- 5 1.64 7 1.65
4 0.268 0.643 0.628- 18 0.98 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.598 0.335 0.428- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.258 0.514 0.730- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.536 0.640 0.366- 15 1.49 16 1.49 17 1.51 2 1.65
9 0.324 0.124 0.644- 5 1.49
10 0.211 0.260 0.471- 5 1.50
11 0.668 0.253 0.326- 6 1.48
12 0.684 0.365 0.546- 6 1.49
13 0.112 0.492 0.750- 7 1.49
14 0.331 0.540 0.857- 7 1.49
15 0.396 0.673 0.328- 8 1.49
16 0.634 0.707 0.275- 8 1.49
17 0.561 0.688 0.507- 8 1.51
18 0.355 0.684 0.609- 4 0.98
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)
0.465747770 0.249991280 0.476358780
0.555276500 0.476106480 0.356576410
0.327128730 0.378523240 0.667809690
0.267503900 0.643418740 0.627872780
0.327403470 0.250895070 0.564769290
0.597986760 0.334587240 0.427760400
0.257635670 0.514067130 0.730442730
0.536128960 0.639519090 0.366135240
0.324297240 0.124454780 0.643908120
0.211096320 0.260131870 0.471261020
0.668475980 0.252585260 0.326120050
0.683539530 0.364723100 0.546084900
0.111554220 0.492349710 0.750288760
0.331367230 0.539906040 0.856787420
0.396296830 0.672615330 0.327983280
0.633569980 0.706774470 0.275121640
0.560544510 0.687814460 0.506615740
0.354532400 0.684054620 0.609161680
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)
0.46574777 0.24999128 0.47635878
0.55527650 0.47610648 0.35657641
0.32712873 0.37852324 0.66780969
0.26750390 0.64341874 0.62787278
0.32740347 0.25089507 0.56476929
0.59798676 0.33458724 0.42776040
0.25763567 0.51406713 0.73044273
0.53612896 0.63951909 0.36613524
0.32429724 0.12445478 0.64390812
0.21109632 0.26013187 0.47126102
0.66847598 0.25258526 0.32612005
0.68353953 0.36472310 0.54608490
0.11155422 0.49234971 0.75028876
0.33136723 0.53990604 0.85678742
0.39629683 0.67261533 0.32798328
0.63356998 0.70677447 0.27512164
0.56054451 0.68781446 0.50661574
0.35453240 0.68405462 0.60916168
position of ions in cartesian coordinates (Angst):
4.65747770 2.49991280 4.76358780
5.55276500 4.76106480 3.56576410
3.27128730 3.78523240 6.67809690
2.67503900 6.43418740 6.27872780
3.27403470 2.50895070 5.64769290
5.97986760 3.34587240 4.27760400
2.57635670 5.14067130 7.30442730
5.36128960 6.39519090 3.66135240
3.24297240 1.24454780 6.43908120
2.11096320 2.60131870 4.71261020
6.68475980 2.52585260 3.26120050
6.83539530 3.64723100 5.46084900
1.11554220 4.92349710 7.50288760
3.31367230 5.39906040 8.56787420
3.96296830 6.72615330 3.27983280
6.33569980 7.06774470 2.75121640
5.60544510 6.87814460 5.06615740
3.54532400 6.84054620 6.09161680
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3652905E+03 (-0.1429404E+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 = 844.12031794
-Hartree energ DENC = -2639.59521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81229177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00041463
eigenvalues EBANDS = -271.77131124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.29048926 eV
energy without entropy = 365.29090389 energy(sigma->0) = 365.29062747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3621046E+03 (-0.3492603E+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 = 844.12031794
-Hartree energ DENC = -2639.59521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81229177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00321711
eigenvalues EBANDS = -633.87958527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18584697 eV
energy without entropy = 3.18262986 energy(sigma->0) = 3.18477460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9884216E+02 (-0.9849427E+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 = 844.12031794
-Hartree energ DENC = -2639.59521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81229177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02043744
eigenvalues EBANDS = -732.73896314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65631057 eV
energy without entropy = -95.67674801 energy(sigma->0) = -95.66312305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4524873E+01 (-0.4513727E+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 = 844.12031794
-Hartree energ DENC = -2639.59521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81229177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02738695
eigenvalues EBANDS = -737.27078588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18118380 eV
energy without entropy = -100.20857074 energy(sigma->0) = -100.19031278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8978750E-01 (-0.8974207E-01)
number of electron 49.9999914 magnetization
augmentation part 2.6705666 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22155E+01
rms(prec ) = 0.27265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2639.59521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81229177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691056
eigenvalues EBANDS = -737.36009699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27097130 eV
energy without entropy = -100.29788186 energy(sigma->0) = -100.27994149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8602625E+01 (-0.3108881E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1056983 magnetization
Broyden mixing:
rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2742.39134609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56939309
PAW double counting = 3098.47537908 -3036.88307269
entropy T*S EENTRO = 0.02265874
eigenvalues EBANDS = -631.21682742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66834616 eV
energy without entropy = -91.69100490 energy(sigma->0) = -91.67589907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7935354E+00 (-0.1828175E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0201101 magnetization
Broyden mixing:
rms(total) = 0.48381E+00 rms(broyden)= 0.48374E+00
rms(prec ) = 0.58895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1412 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2768.20021332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63522061
PAW double counting = 4704.32084591 -4642.83308504
entropy T*S EENTRO = 0.02040061
eigenvalues EBANDS = -606.57344864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87481074 eV
energy without entropy = -90.89521134 energy(sigma->0) = -90.88161094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755634E+00 (-0.5545524E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0433035 magnetization
Broyden mixing:
rms(total) = 0.16642E+00 rms(broyden)= 0.16641E+00
rms(prec ) = 0.22578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2035 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2783.06463677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87349118
PAW double counting = 5419.92200368 -5358.43471936
entropy T*S EENTRO = 0.01836042
eigenvalues EBANDS = -592.56921564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49924736 eV
energy without entropy = -90.51760778 energy(sigma->0) = -90.50536750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8217442E-01 (-0.1333834E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0463214 magnetization
Broyden mixing:
rms(total) = 0.42167E-01 rms(broyden)= 0.42144E-01
rms(prec ) = 0.83313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.3898 1.1067 1.1067 1.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2798.86470613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89643978
PAW double counting = 5723.59337728 -5662.16181699
entropy T*S EENTRO = 0.01750820
eigenvalues EBANDS = -577.65334422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41707294 eV
energy without entropy = -90.43458115 energy(sigma->0) = -90.42290901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4743899E-02 (-0.4699239E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0353125 magnetization
Broyden mixing:
rms(total) = 0.32040E-01 rms(broyden)= 0.32026E-01
rms(prec ) = 0.53528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2894 2.2894 0.9223 1.1258 1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2807.58230693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26792595
PAW double counting = 5759.59170989 -5698.17494495
entropy T*S EENTRO = 0.01693927
eigenvalues EBANDS = -569.28712140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41232904 eV
energy without entropy = -90.42926831 energy(sigma->0) = -90.41797546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4039599E-02 (-0.7541878E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0386031 magnetization
Broyden mixing:
rms(total) = 0.12265E-01 rms(broyden)= 0.12263E-01
rms(prec ) = 0.30592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.6641 1.9499 1.0067 1.2382 1.2270 1.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2808.24849625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19963599
PAW double counting = 5702.66014712 -5641.20870659
entropy T*S EENTRO = 0.01671696
eigenvalues EBANDS = -568.59113500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41636864 eV
energy without entropy = -90.43308560 energy(sigma->0) = -90.42194096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3472674E-02 (-0.6682303E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0426149 magnetization
Broyden mixing:
rms(total) = 0.13287E-01 rms(broyden)= 0.13277E-01
rms(prec ) = 0.23059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.6393 2.5704 0.9540 1.1220 1.1220 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2810.69515900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27583051
PAW double counting = 5704.33402637 -5642.87161374
entropy T*S EENTRO = 0.01641673
eigenvalues EBANDS = -566.23481130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41984132 eV
energy without entropy = -90.43625804 energy(sigma->0) = -90.42531356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2385896E-02 (-0.1606233E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0407039 magnetization
Broyden mixing:
rms(total) = 0.74923E-02 rms(broyden)= 0.74906E-02
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
3.2346 2.5633 1.9435 0.9265 1.0878 1.0878 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2811.62008092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27194468
PAW double counting = 5689.52424301 -5628.06098952
entropy T*S EENTRO = 0.01636631
eigenvalues EBANDS = -565.30917991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42222721 eV
energy without entropy = -90.43859353 energy(sigma->0) = -90.42768265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3138921E-02 (-0.1477599E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0392410 magnetization
Broyden mixing:
rms(total) = 0.67270E-02 rms(broyden)= 0.67236E-02
rms(prec ) = 0.99932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
4.3492 2.4221 2.4221 1.1479 1.1479 1.0671 0.8832 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.03344725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30588837
PAW double counting = 5698.16468618 -5636.70165051
entropy T*S EENTRO = 0.01621966
eigenvalues EBANDS = -563.93253171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42536613 eV
energy without entropy = -90.44158579 energy(sigma->0) = -90.43077268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1693308E-02 (-0.3201271E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0383205 magnetization
Broyden mixing:
rms(total) = 0.54923E-02 rms(broyden)= 0.54914E-02
rms(prec ) = 0.77706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
4.8885 2.5305 2.4889 1.0655 1.0655 1.2088 1.0861 1.0861 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.55385417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32054668
PAW double counting = 5702.08787968 -5640.62710984
entropy T*S EENTRO = 0.01613988
eigenvalues EBANDS = -563.42613080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42705944 eV
energy without entropy = -90.44319932 energy(sigma->0) = -90.43243940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1340727E-02 (-0.1029609E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0405437 magnetization
Broyden mixing:
rms(total) = 0.36356E-02 rms(broyden)= 0.36294E-02
rms(prec ) = 0.51270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
5.9373 2.8809 2.5776 1.7885 1.0214 1.0214 1.1163 1.1163 0.9845 0.9845
0.8604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.46354480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30531342
PAW double counting = 5695.92804918 -5634.46273832
entropy T*S EENTRO = 0.01614067
eigenvalues EBANDS = -563.50708945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42840017 eV
energy without entropy = -90.44454084 energy(sigma->0) = -90.43378039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8128340E-03 (-0.1395917E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0405464 magnetization
Broyden mixing:
rms(total) = 0.32397E-02 rms(broyden)= 0.32395E-02
rms(prec ) = 0.40504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.4660 3.0783 2.3389 2.3389 1.0293 1.0293 1.1322 1.1322 1.0238 1.0238
1.0053 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.51118071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30311425
PAW double counting = 5696.65399140 -5635.18932782
entropy T*S EENTRO = 0.01615185
eigenvalues EBANDS = -563.45743111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42921300 eV
energy without entropy = -90.44536485 energy(sigma->0) = -90.43459695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3262454E-03 (-0.8631183E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0404549 magnetization
Broyden mixing:
rms(total) = 0.17107E-02 rms(broyden)= 0.17100E-02
rms(prec ) = 0.21844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
6.9593 3.5746 2.4403 2.4403 1.7488 1.0581 1.0581 1.1326 1.1326 1.0030
1.0030 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.45910275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29867967
PAW double counting = 5697.22819810 -5635.76278664
entropy T*S EENTRO = 0.01613027
eigenvalues EBANDS = -563.50612703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42953925 eV
energy without entropy = -90.44566952 energy(sigma->0) = -90.43491600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1663974E-03 (-0.8543301E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0396865 magnetization
Broyden mixing:
rms(total) = 0.95425E-03 rms(broyden)= 0.95252E-03
rms(prec ) = 0.11903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.2333 4.0328 2.6470 2.1657 1.7969 1.0474 1.0474 1.1119 1.1119 1.0998
1.0998 0.9841 0.8406 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.53053018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30380115
PAW double counting = 5701.04510802 -5639.58093237
entropy T*S EENTRO = 0.01611812
eigenvalues EBANDS = -563.43873952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42970564 eV
energy without entropy = -90.44582377 energy(sigma->0) = -90.43507835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2760254E-04 (-0.6954756E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0397051 magnetization
Broyden mixing:
rms(total) = 0.92501E-03 rms(broyden)= 0.92493E-03
rms(prec ) = 0.11229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
7.4240 4.0422 2.6129 2.1919 2.1919 1.0833 1.0833 1.1472 1.1472 1.2157
1.2157 1.0171 0.9013 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.52194749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30337168
PAW double counting = 5700.53709505 -5639.07292728
entropy T*S EENTRO = 0.01612856
eigenvalues EBANDS = -563.44692291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42973325 eV
energy without entropy = -90.44586181 energy(sigma->0) = -90.43510943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3978717E-04 (-0.7685728E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0397538 magnetization
Broyden mixing:
rms(total) = 0.61484E-03 rms(broyden)= 0.61475E-03
rms(prec ) = 0.77980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.5395 4.2821 2.7160 2.7160 2.1081 1.0800 1.0800 1.0700 1.0700 1.3278
1.1345 1.1345 0.9091 0.8844 0.8844 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.51310233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30320693
PAW double counting = 5699.29290491 -5637.82879097
entropy T*S EENTRO = 0.01613822
eigenvalues EBANDS = -563.45559893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42977303 eV
energy without entropy = -90.44591125 energy(sigma->0) = -90.43515244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8606708E-05 (-0.5249204E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0397538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12031794
-Hartree energ DENC = -2813.50064641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30249460
PAW double counting = 5698.87810364 -5637.41378174
entropy T*S EENTRO = 0.01613054
eigenvalues EBANDS = -563.46755140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42978164 eV
energy without entropy = -90.44591218 energy(sigma->0) = -90.43515849
--------------------------------------------------------------------------------------------------------
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 -79.6749 2 -79.7327 3 -79.6639 4 -79.5878 5 -93.1201
6 -93.1235 7 -92.9741 8 -92.9190 9 -39.6243 10 -39.6155
11 -39.6720 12 -39.6393 13 -39.6334 14 -39.5739 15 -39.8227
16 -39.8435 17 -39.9523 18 -43.7994
E-fermi : -5.7938 XC(G=0): -2.6582 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1776 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.041 -0.019 0.003 0.051 0.024 -0.004
-16.759 20.564 0.052 0.024 -0.004 -0.066 -0.031 0.005
-0.041 0.052 -10.244 0.014 -0.037 12.653 -0.018 0.050
-0.019 0.024 0.014 -10.251 0.064 -0.018 12.662 -0.085
0.003 -0.004 -0.037 0.064 -10.343 0.050 -0.085 12.785
0.051 -0.066 12.653 -0.018 0.050 -15.548 0.025 -0.067
0.024 -0.031 -0.018 12.662 -0.085 0.025 -15.560 0.114
-0.004 0.005 0.050 -0.085 12.785 -0.067 0.114 -15.726
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.142 0.066 -0.011 0.057 0.027 -0.004
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0.142 0.133 2.265 -0.026 0.074 0.277 -0.019 0.051
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-0.004 -0.002 0.051 -0.087 0.413 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 1.07696 907.70097 -64.65963 -56.10660 -51.66246 -599.56484
Hartree 727.00299 1350.55277 735.93804 -55.09674 -25.05500 -425.15539
E(xc) -204.01247 -203.45678 -204.32351 0.05045 -0.05761 -0.37494
Local -1302.17806 -2815.33008 -1265.99033 117.32085 72.70133 1008.69210
n-local 17.20395 16.33972 15.95914 0.54978 -0.57214 -0.24560
augment 6.86119 6.69487 8.18666 -0.50592 0.29808 0.68087
Kinetic 742.85386 726.53785 764.15504 -6.55313 4.46554 16.04901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6585305 -3.4276238 -3.2015432 -0.3413119 0.1177406 0.0812175
in kB -5.8616146 -5.4916611 -5.1294400 -0.5468422 0.1886414 0.1301248
external PRESSURE = -5.4942386 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.174E+03 0.570E+02 0.312E+02 -.190E+03 -.649E+02 -.126E+01 0.168E+02 0.784E+01 -.258E-03 -.600E-03 0.183E-03
-.554E+02 -.385E+02 0.140E+03 0.508E+02 0.337E+02 -.156E+03 0.457E+01 0.485E+01 0.163E+02 0.416E-03 0.438E-04 -.102E-02
0.126E+02 0.509E+02 -.126E+03 0.791E+00 -.519E+02 0.135E+03 -.134E+02 0.975E+00 -.868E+01 0.534E-05 -.190E-03 0.394E-03
0.105E+03 -.163E+03 0.186E+02 -.139E+03 0.172E+03 -.312E+02 0.341E+02 -.893E+01 0.126E+02 -.118E-02 0.804E-03 0.349E-03
0.112E+03 0.133E+03 -.423E+00 -.115E+03 -.135E+03 0.145E+00 0.266E+01 0.214E+01 0.252E+00 -.391E-03 -.315E-03 0.384E-03
-.158E+03 0.656E+02 0.165E+02 0.161E+03 -.664E+02 -.158E+02 -.374E+01 0.792E+00 -.601E+00 0.107E-03 0.726E-03 -.461E-03
0.830E+02 -.264E+02 -.144E+03 -.841E+02 0.277E+02 0.147E+03 0.115E+01 -.119E+01 -.289E+01 -.217E-03 0.880E-03 -.285E-03
-.206E+02 -.144E+03 0.403E+02 0.198E+02 0.147E+03 -.404E+02 0.847E+00 -.316E+01 0.138E+00 0.176E-03 -.592E-03 -.305E-03
0.993E+01 0.434E+02 -.241E+02 -.100E+02 -.460E+02 0.257E+02 0.624E-01 0.268E+01 -.167E+01 -.767E-04 -.142E-03 0.944E-04
0.439E+02 0.129E+02 0.280E+02 -.463E+02 -.127E+02 -.299E+02 0.242E+01 -.188E+00 0.197E+01 -.997E-04 -.495E-04 0.432E-04
-.327E+02 0.290E+02 0.317E+02 0.343E+02 -.308E+02 -.339E+02 -.153E+01 0.177E+01 0.221E+01 0.781E-04 -.743E-04 -.142E-03
-.417E+02 -.406E-01 -.311E+02 0.435E+02 0.649E+00 0.336E+02 -.180E+01 -.628E+00 -.250E+01 0.109E-03 0.325E-04 0.120E-03
0.478E+02 0.258E+01 -.193E+02 -.508E+02 -.300E+01 0.197E+02 0.311E+01 0.448E+00 -.424E+00 -.830E-04 0.486E-04 0.302E-04
-.118E+02 -.114E+02 -.464E+02 0.134E+02 0.120E+02 0.492E+02 -.158E+01 -.539E+00 -.270E+01 0.134E-04 0.792E-04 0.947E-04
0.299E+02 -.232E+02 0.229E+02 -.329E+02 0.239E+02 -.238E+02 0.299E+01 -.681E+00 0.811E+00 -.639E-04 0.467E-04 -.692E-04
-.262E+02 -.269E+02 0.262E+02 0.282E+02 0.282E+02 -.281E+02 -.204E+01 -.140E+01 0.190E+01 0.567E-04 0.604E-04 -.113E-03
-.191E+02 -.285E+02 -.247E+02 0.196E+02 0.295E+02 0.274E+02 -.564E+00 -.969E+00 -.274E+01 0.251E-04 0.924E-04 0.110E-03
-.684E+02 -.581E+02 0.113E+02 0.751E+02 0.615E+02 -.129E+02 -.703E+01 -.352E+01 0.170E+01 -.706E-03 -.179E-03 0.206E-03
-----------------------------------------------------------------------------------------------
-.189E+02 -.921E+01 -.235E+02 -.284E-13 -.497E-13 0.179E-12 0.189E+02 0.921E+01 0.236E+02 -.209E-02 0.673E-03 -.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65748 2.49991 4.76359 0.071623 0.050880 -0.045812
5.55276 4.76106 3.56576 0.008692 0.102143 0.002882
3.27129 3.78523 6.67810 -0.025694 -0.042820 -0.010948
2.67504 6.43419 6.27873 0.217087 0.090140 -0.058464
3.27403 2.50895 5.64769 -0.056782 -0.059971 -0.026522
5.97987 3.34587 4.27760 -0.038524 -0.022882 0.038724
2.57636 5.14067 7.30443 0.033160 0.043098 -0.082503
5.36129 6.39519 3.66135 0.049451 -0.089602 -0.004598
3.24297 1.24455 6.43908 -0.008089 0.081927 -0.035723
2.11096 2.60132 4.71261 0.062003 -0.004322 0.059954
6.68476 2.52585 3.26120 -0.009048 -0.023867 0.016131
6.83540 3.64723 5.46085 0.007037 -0.019376 0.005349
1.11554 4.92350 7.50289 0.083119 0.027629 -0.013392
3.31367 5.39906 8.56787 -0.021169 0.037567 0.077084
3.96297 6.72615 3.27983 -0.022537 0.061157 -0.036814
6.33570 7.06774 2.75122 -0.048820 -0.020072 0.039129
5.60545 6.87814 5.06616 -0.025848 -0.038787 -0.046576
3.54532 6.84055 6.09162 -0.275662 -0.172842 0.122098
-----------------------------------------------------------------------------------
total drift: 0.002972 0.001269 0.027625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4297816410 eV
energy without entropy= -90.4459121796 energy(sigma->0) = -90.43515849
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.233 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.941 0.010 4.196
5 0.670 0.954 0.307 1.931
6 0.671 0.956 0.308 1.935
7 0.674 0.959 0.299 1.932
8 0.686 0.975 0.203 1.865
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.627
User time (sec): 157.823
System time (sec): 0.804
Elapsed time (sec): 158.716
Maximum memory used (kb): 885744.
Average memory used (kb): N/A
Minor page faults: 167097
Major page faults: 0
Voluntary context switches: 2793