./iterations/neb0_image09_iter237_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 07:33:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.570 0.451 0.404- 8 1.64 6 1.64
3 0.323 0.350 0.676- 7 1.65 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.556- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.914 0.432- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.281 0.858 0.468- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472277430 0.215135780 0.494018230
0.570058020 0.451344940 0.404258120
0.322534920 0.349585110 0.676029550
0.375496130 0.579403210 0.542879000
0.333418550 0.215009980 0.581715550
0.606413880 0.296405430 0.445266360
0.300326310 0.512590850 0.672742540
0.511612780 0.597096030 0.452420080
0.334326730 0.096885260 0.671601850
0.218901000 0.211126130 0.486457800
0.659049050 0.228533720 0.324363630
0.705690130 0.297221220 0.556430100
0.155517630 0.543107570 0.659447000
0.357861460 0.567423850 0.798386760
0.316186640 0.913813350 0.432040610
0.474799500 0.673291450 0.330844290
0.614727290 0.666600460 0.534217510
0.280888680 0.857943630 0.467938660
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)
0.47227743 0.21513578 0.49401823
0.57005802 0.45134494 0.40425812
0.32253492 0.34958511 0.67602955
0.37549613 0.57940321 0.54287900
0.33341855 0.21500998 0.58171555
0.60641388 0.29640543 0.44526636
0.30032631 0.51259085 0.67274254
0.51161278 0.59709603 0.45242008
0.33432673 0.09688526 0.67160185
0.21890100 0.21112613 0.48645780
0.65904905 0.22853372 0.32436363
0.70569013 0.29722122 0.55643010
0.15551763 0.54310757 0.65944700
0.35786146 0.56742385 0.79838676
0.31618664 0.91381335 0.43204061
0.47479950 0.67329145 0.33084429
0.61472729 0.66660046 0.53421751
0.28088868 0.85794363 0.46793866
position of ions in cartesian coordinates (Angst):
4.72277430 2.15135780 4.94018230
5.70058020 4.51344940 4.04258120
3.22534920 3.49585110 6.76029550
3.75496130 5.79403210 5.42879000
3.33418550 2.15009980 5.81715550
6.06413880 2.96405430 4.45266360
3.00326310 5.12590850 6.72742540
5.11612780 5.97096030 4.52420080
3.34326730 0.96885260 6.71601850
2.18901000 2.11126130 4.86457800
6.59049050 2.28533720 3.24363630
7.05690130 2.97221220 5.56430100
1.55517630 5.43107570 6.59447000
3.57861460 5.67423850 7.98386760
3.16186640 9.13813350 4.32040610
4.74799500 6.73291450 3.30844290
6.14727290 6.66600460 5.34217510
2.80888680 8.57943630 4.67938660
--------------------------------------------------------------------------------------------------------
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 1346
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) : 0.3741443E+03 (-0.1428188E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2858.50033619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05598500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02024696
eigenvalues EBANDS = -267.35324429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.14430652 eV
energy without entropy = 374.12405956 energy(sigma->0) = 374.13755754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708376E+03 (-0.3582182E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2858.50033619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05598500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146817
eigenvalues EBANDS = -638.17202589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30674613 eV
energy without entropy = 3.30527797 energy(sigma->0) = 3.30625675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000529E+03 (-0.9972345E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2858.50033619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05598500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443801
eigenvalues EBANDS = -738.23793830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74619644 eV
energy without entropy = -96.76063445 energy(sigma->0) = -96.75100911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530374E+01 (-0.4519748E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2858.50033619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05598500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789546
eigenvalues EBANDS = -742.77176962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27657031 eV
energy without entropy = -101.29446577 energy(sigma->0) = -101.28253546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8874639E-01 (-0.8870676E-01)
number of electron 49.9999918 magnetization
augmentation part 2.7018564 magnetization
Broyden mixing:
rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2858.50033619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05598500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01754154
eigenvalues EBANDS = -742.86016209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36531670 eV
energy without entropy = -101.38285824 energy(sigma->0) = -101.37116388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681676E+01 (-0.3098008E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1327231 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2960.56952811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90354150
PAW double counting = 3158.14648789 -3096.54190065
entropy T*S EENTRO = 0.01778015
eigenvalues EBANDS = -637.47201004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68364101 eV
energy without entropy = -92.70142115 energy(sigma->0) = -92.68956772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8718675E+00 (-0.1718351E+00)
number of electron 49.9999930 magnetization
augmentation part 2.0471237 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1131 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -2986.93945894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08903429
PAW double counting = 4876.66922703 -4815.19021261
entropy T*S EENTRO = 0.01552987
eigenvalues EBANDS = -612.28788135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81177347 eV
energy without entropy = -91.82730334 energy(sigma->0) = -91.81695009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762963E+00 (-0.5452342E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0657903 magnetization
Broyden mixing:
rms(total) = 0.16232E+00 rms(broyden)= 0.16231E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1941 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3002.57498102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39807473
PAW double counting = 5649.74762920 -5588.28186069
entropy T*S EENTRO = 0.01415047
eigenvalues EBANDS = -597.57047809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43547715 eV
energy without entropy = -91.44962762 energy(sigma->0) = -91.44019397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8076096E-01 (-0.1319728E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0680899 magnetization
Broyden mixing:
rms(total) = 0.42254E-01 rms(broyden)= 0.42233E-01
rms(prec ) = 0.84934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4290 1.0971 1.0971 1.6750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3018.26540933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40096055
PAW double counting = 5950.40506076 -5888.99236549
entropy T*S EENTRO = 0.01413126
eigenvalues EBANDS = -582.74908220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35471619 eV
energy without entropy = -91.36884744 energy(sigma->0) = -91.35942661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8121679E-02 (-0.4410191E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0574444 magnetization
Broyden mixing:
rms(total) = 0.30010E-01 rms(broyden)= 0.29997E-01
rms(prec ) = 0.52874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.4737 2.4737 0.9455 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3028.03572290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78542562
PAW double counting = 5962.94211385 -5901.54468270
entropy T*S EENTRO = 0.01450206
eigenvalues EBANDS = -573.34021870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34659451 eV
energy without entropy = -91.36109657 energy(sigma->0) = -91.35142853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4358665E-02 (-0.1186066E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0643092 magnetization
Broyden mixing:
rms(total) = 0.13218E-01 rms(broyden)= 0.13210E-01
rms(prec ) = 0.29156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
2.7988 1.9396 1.9396 0.9486 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3029.30028608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69969179
PAW double counting = 5886.21469572 -5824.77182369
entropy T*S EENTRO = 0.01444441
eigenvalues EBANDS = -572.03966357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35095317 eV
energy without entropy = -91.36539759 energy(sigma->0) = -91.35576798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3256088E-02 (-0.2868384E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0649494 magnetization
Broyden mixing:
rms(total) = 0.10864E-01 rms(broyden)= 0.10863E-01
rms(prec ) = 0.19016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
3.5180 2.5276 2.0241 1.1472 1.1472 0.9834 0.9834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3032.29862170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79650491
PAW double counting = 5901.27598270 -5839.82921162
entropy T*S EENTRO = 0.01441014
eigenvalues EBANDS = -569.14526195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35420926 eV
energy without entropy = -91.36861940 energy(sigma->0) = -91.35901264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3462807E-02 (-0.1279648E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0628395 magnetization
Broyden mixing:
rms(total) = 0.42492E-02 rms(broyden)= 0.42468E-02
rms(prec ) = 0.88256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
4.2850 2.5422 2.1507 1.3932 0.9454 1.0580 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3033.84255617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80976842
PAW double counting = 5900.62254996 -5839.17644579
entropy T*S EENTRO = 0.01446213
eigenvalues EBANDS = -567.61743887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35767207 eV
energy without entropy = -91.37213420 energy(sigma->0) = -91.36249278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3294664E-02 (-0.6845615E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0621405 magnetization
Broyden mixing:
rms(total) = 0.35908E-02 rms(broyden)= 0.35882E-02
rms(prec ) = 0.58020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
5.4008 2.6556 2.2750 1.5001 0.9229 1.0905 1.0905 1.0550 1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.49139743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81676282
PAW double counting = 5906.84925658 -5845.40471553
entropy T*S EENTRO = 0.01450032
eigenvalues EBANDS = -566.97736174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36096673 eV
energy without entropy = -91.37546705 energy(sigma->0) = -91.36580017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1288035E-02 (-0.1258228E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0618369 magnetization
Broyden mixing:
rms(total) = 0.32501E-02 rms(broyden)= 0.32498E-02
rms(prec ) = 0.47071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
6.2172 2.8373 2.3301 1.9394 1.1938 1.1938 0.9494 0.9494 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.65340868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81987735
PAW double counting = 5908.14705710 -5846.70358265
entropy T*S EENTRO = 0.01448311
eigenvalues EBANDS = -566.81866925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36225477 eV
energy without entropy = -91.37673788 energy(sigma->0) = -91.36708247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1475373E-02 (-0.3421674E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0629622 magnetization
Broyden mixing:
rms(total) = 0.18014E-02 rms(broyden)= 0.17989E-02
rms(prec ) = 0.25841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
6.9241 3.2657 2.5663 2.0101 1.2850 1.1589 1.1589 0.9478 0.9478 1.0602
1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.52966413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80674923
PAW double counting = 5902.31781925 -5840.87179462
entropy T*S EENTRO = 0.01445758
eigenvalues EBANDS = -566.93328571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36373014 eV
energy without entropy = -91.37818772 energy(sigma->0) = -91.36854933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3968020E-03 (-0.6402171E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0630013 magnetization
Broyden mixing:
rms(total) = 0.12425E-02 rms(broyden)= 0.12421E-02
rms(prec ) = 0.16093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.0181 3.4373 2.5808 2.2539 1.6772 1.0595 1.0595 1.1296 1.1296 0.9450
0.9450 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.54255873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80689653
PAW double counting = 5902.85064859 -5841.40508872
entropy T*S EENTRO = 0.01447329
eigenvalues EBANDS = -566.92048614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36412694 eV
energy without entropy = -91.37860023 energy(sigma->0) = -91.36895137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2257621E-03 (-0.3586199E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0628795 magnetization
Broyden mixing:
rms(total) = 0.86312E-03 rms(broyden)= 0.86280E-03
rms(prec ) = 0.10561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0581
7.3278 4.2177 2.6640 2.4411 1.8190 1.1618 1.1618 1.0848 1.0848 0.9124
0.9124 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.51086758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80556380
PAW double counting = 5902.21340575 -5840.76781657
entropy T*S EENTRO = 0.01447523
eigenvalues EBANDS = -566.95110158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36435271 eV
energy without entropy = -91.37882793 energy(sigma->0) = -91.36917778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6888202E-04 (-0.8852976E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0626969 magnetization
Broyden mixing:
rms(total) = 0.38671E-03 rms(broyden)= 0.38651E-03
rms(prec ) = 0.50816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
7.5819 4.3889 2.7427 2.4072 1.8946 1.0395 1.0395 1.1968 1.1968 1.1365
1.1365 0.9756 0.9756 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.52378127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80659507
PAW double counting = 5903.20893074 -5841.76372831
entropy T*S EENTRO = 0.01447607
eigenvalues EBANDS = -566.93890213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36442159 eV
energy without entropy = -91.37889766 energy(sigma->0) = -91.36924694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3045525E-04 (-0.4584982E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0626418 magnetization
Broyden mixing:
rms(total) = 0.13852E-03 rms(broyden)= 0.13824E-03
rms(prec ) = 0.20513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.8304 4.6516 2.6875 2.6875 1.9143 1.9143 1.0333 1.0333 1.1462 1.1462
1.0966 1.0966 0.9390 0.9390 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.52644874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80695791
PAW double counting = 5903.43329944 -5841.98812877
entropy T*S EENTRO = 0.01447286
eigenvalues EBANDS = -566.93659299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36445204 eV
energy without entropy = -91.37892491 energy(sigma->0) = -91.36927633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1642348E-04 (-0.2939685E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0626542 magnetization
Broyden mixing:
rms(total) = 0.18869E-03 rms(broyden)= 0.18863E-03
rms(prec ) = 0.23507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0626
7.9711 4.8331 2.7901 2.7901 2.1421 1.8752 1.0758 1.0758 1.1727 1.1727
1.1179 1.1179 1.0049 1.0049 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.52276080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80675908
PAW double counting = 5903.48450539 -5842.03929752
entropy T*S EENTRO = 0.01447194
eigenvalues EBANDS = -566.94013481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36446847 eV
energy without entropy = -91.37894041 energy(sigma->0) = -91.36929245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2945015E-05 (-0.5444454E-07)
number of electron 49.9999930 magnetization
augmentation part 2.0626542 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.19683706
-Hartree energ DENC = -3034.52291565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80677153
PAW double counting = 5903.48072453 -5842.03550783
entropy T*S EENTRO = 0.01447268
eigenvalues EBANDS = -566.94000493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36447141 eV
energy without entropy = -91.37894410 energy(sigma->0) = -91.36929564
--------------------------------------------------------------------------------------------------------
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 -79.7018 2 -79.7218 3 -79.7299 4 -79.7481 5 -93.1412
6 -93.1446 7 -93.1660 8 -93.1472 9 -39.6735 10 -39.6448
11 -39.6936 12 -39.6487 13 -39.7010 14 -39.7050 15 -40.4114
16 -39.6943 17 -39.6702 18 -40.4148
E-fermi : -5.7159 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3237 2.00000
2 -23.8029 2.00000
3 -23.7978 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.248 0.013 -0.037 12.659 -0.017 0.049
-0.019 0.024 0.013 -10.254 0.064 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.795
0.049 -0.062 12.659 -0.017 0.049 -15.557 0.022 -0.066
0.024 -0.030 -0.017 12.668 -0.086 0.022 -15.568 0.116
-0.003 0.004 0.049 -0.086 12.795 -0.066 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.065 -0.008 0.055 0.026 -0.003
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0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.050
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-0.003 -0.002 0.050 -0.088 0.416 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 123.10990 1230.75358 -286.66874 -36.69930 -37.74504 -734.68908
Hartree 821.63518 1678.74123 534.14272 -32.65783 -23.92667 -474.29487
E(xc) -204.56996 -203.97065 -204.82746 0.05585 -0.08962 -0.66769
Local -1523.61970 -3466.82695 -837.08822 71.61592 58.21197 1183.27191
n-local 14.86349 14.05257 15.36392 -0.45646 0.31521 1.02217
augment 7.63515 6.96884 7.95569 0.00729 0.05045 0.79672
Kinetic 750.47650 729.93502 760.56363 -1.90477 3.19326 24.44269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9363845 -2.8132979 -3.0253968 -0.0393040 0.0095620 -0.1181534
in kB -4.7046087 -4.5074022 -4.8472221 -0.0629720 0.0153201 -0.1893027
external PRESSURE = -4.6864110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.347E+02 0.183E+03 0.579E+02 0.356E+02 -.199E+03 -.656E+02 -.895E+00 0.158E+02 0.777E+01 0.795E-04 0.758E-04 0.124E-03
-.128E+03 -.446E+02 0.161E+03 0.132E+03 0.462E+02 -.178E+03 -.422E+01 -.170E+01 0.178E+02 0.742E-04 0.156E-03 -.337E-03
0.831E+02 0.575E+02 -.188E+03 -.808E+02 -.632E+02 0.207E+03 -.228E+01 0.573E+01 -.191E+02 -.212E-04 -.313E-04 0.446E-03
0.882E+02 -.158E+03 0.160E+02 -.100E+03 0.167E+03 -.240E+02 0.121E+02 -.972E+01 0.799E+01 -.512E-04 0.250E-03 0.141E-05
0.113E+03 0.139E+03 -.183E+02 -.116E+03 -.141E+03 0.181E+02 0.257E+01 0.242E+01 0.186E+00 -.385E-03 0.210E-03 0.491E-03
-.166E+03 0.806E+02 0.407E+02 0.169E+03 -.819E+02 -.407E+02 -.333E+01 0.127E+01 -.443E-01 0.273E-03 0.489E-03 -.218E-03
0.106E+03 -.913E+02 -.131E+03 -.107E+03 0.930E+02 0.134E+03 0.173E+01 -.173E+01 -.223E+01 0.178E-03 -.138E-03 -.852E-04
-.761E+02 -.154E+03 0.597E+02 0.777E+02 0.157E+03 -.604E+02 -.160E+01 -.309E+01 0.658E+00 -.150E-03 -.214E-03 0.282E-04
0.921E+01 0.409E+02 -.310E+02 -.918E+01 -.434E+02 0.329E+02 -.199E-01 0.256E+01 -.194E+01 -.366E-04 -.398E-04 0.470E-04
0.452E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.941E-01 0.202E+01 -.425E-04 -.293E-05 0.197E-04
-.290E+02 0.258E+02 0.398E+02 0.301E+02 -.273E+02 -.425E+02 -.114E+01 0.148E+01 0.263E+01 0.297E-04 -.276E-05 -.547E-04
-.453E+02 0.904E+01 -.282E+02 0.474E+02 -.902E+01 0.306E+02 -.210E+01 -.903E-02 -.234E+01 0.390E-04 0.259E-04 0.283E-04
0.507E+02 -.168E+02 -.887E+01 -.538E+02 0.174E+02 0.859E+01 0.311E+01 -.658E+00 0.291E+00 0.438E-06 -.201E-05 0.344E-04
-.637E+01 -.236E+02 -.487E+02 0.760E+01 0.248E+02 0.515E+02 -.123E+01 -.117E+01 -.270E+01 0.106E-04 0.162E-04 0.284E-04
0.811E-01 -.131E+02 0.190E+02 0.226E+01 0.168E+02 -.214E+02 -.236E+01 -.372E+01 0.242E+01 0.152E-04 -.371E-04 0.309E-04
0.307E+01 -.320E+02 0.430E+02 -.387E+01 0.337E+02 -.457E+02 0.816E+00 -.167E+01 0.266E+01 0.608E-05 0.144E-04 -.165E-04
-.390E+02 -.331E+02 -.184E+02 0.412E+02 0.346E+02 0.202E+02 -.219E+01 -.148E+01 -.174E+01 -.316E-04 0.365E-05 0.370E-05
0.219E+02 0.759E+01 -.301E+01 -.243E+02 -.113E+02 0.539E+01 0.237E+01 0.375E+01 -.239E+01 0.502E-04 0.114E-04 0.149E-04
-----------------------------------------------------------------------------------------------
-.376E+01 -.823E+01 -.119E+02 0.959E-13 -.169E-12 -.133E-12 0.374E+01 0.821E+01 0.119E+02 0.375E-04 0.785E-03 0.587E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72277 2.15136 4.94018 0.008475 0.001912 0.006983
5.70058 4.51345 4.04258 -0.001906 -0.017913 0.000071
3.22535 3.49585 6.76030 0.014167 0.003312 -0.017493
3.75496 5.79403 5.42879 -0.009839 -0.012959 -0.007252
3.33419 2.15010 5.81716 -0.024470 -0.012467 0.005381
6.06414 2.96405 4.45266 -0.021448 -0.025815 0.009804
3.00326 5.12591 6.72743 -0.003917 -0.006059 -0.007925
5.11613 5.97096 4.52420 -0.014902 -0.010384 0.029296
3.34327 0.96885 6.71602 0.011743 0.018485 0.015871
2.18901 2.11126 4.86458 -0.000988 0.004748 0.008312
6.59049 2.28534 3.24364 0.004246 -0.002137 -0.015147
7.05690 2.97221 5.56430 0.007087 0.006551 0.002387
1.55518 5.43108 6.59447 -0.021453 0.001808 0.007959
3.57861 5.67424 7.98387 0.004933 0.001335 0.007350
3.16187 9.13813 4.32041 -0.016781 -0.014928 -0.000389
4.74800 6.73291 3.30844 0.015373 0.019507 -0.032049
6.14727 6.66600 5.34218 0.037423 0.017646 0.001509
2.80889 8.57944 4.67939 0.012257 0.027358 -0.014668
-----------------------------------------------------------------------------------
total drift: -0.017161 -0.015917 0.020203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3644714120 eV
energy without entropy= -91.3789440956 energy(sigma->0) = -91.36929564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.216
2 1.236 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.305 1.933
6 0.671 0.956 0.307 1.934
7 0.673 0.957 0.306 1.936
8 0.673 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
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): 158.094
User time (sec): 157.270
System time (sec): 0.824
Elapsed time (sec): 158.244
Maximum memory used (kb): 887724.
Average memory used (kb): N/A
Minor page faults: 147424
Major page faults: 0
Voluntary context switches: 3708