iterations/neb0_image09_iter17_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:15:17
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 0.495- 6 1.64 5 1.65
2 0.560 0.451 0.400- 8 1.64 6 1.65
3 0.328 0.356 0.675- 5 1.63 7 1.65
4 0.367 0.588 0.539- 7 1.66 8 1.67
5 0.336 0.218 0.588- 9 1.49 10 1.50 3 1.63 1 1.65
6 0.604 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.294 0.517 0.670- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.507 0.599 0.447- 16 1.48 17 1.48 2 1.64 4 1.67
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.50
11 0.659 0.227 0.326- 6 1.49
12 0.703 0.306 0.555- 6 1.49
13 0.146 0.532 0.663- 7 1.49
14 0.346 0.572 0.799- 7 1.49
15 0.322 0.885 0.412-
16 0.492 0.674 0.321- 8 1.48
17 0.608 0.665 0.533- 8 1.48
18 0.305 0.857 0.482-
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)
0.472171500 0.215364030 0.495075260
0.560205340 0.451399220 0.399645800
0.327550210 0.355643780 0.674925960
0.367196590 0.587611380 0.538509920
0.335884170 0.217677540 0.588289610
0.603687980 0.298655230 0.444186040
0.294319020 0.517464200 0.670186120
0.506965800 0.598883500 0.447005400
0.342828240 0.105039940 0.685251460
0.217762680 0.206858010 0.497240890
0.658526720 0.226754020 0.326052050
0.703388750 0.306291930 0.555101990
0.145730040 0.532230830 0.662873150
0.345755800 0.571982320 0.799461020
0.322413540 0.884733710 0.411559720
0.492118680 0.674499610 0.321180920
0.608120900 0.664925300 0.532693890
0.305460210 0.856503420 0.481818800
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)
0.47217150 0.21536403 0.49507526
0.56020534 0.45139922 0.39964580
0.32755021 0.35564378 0.67492596
0.36719659 0.58761138 0.53850992
0.33588417 0.21767754 0.58828961
0.60368798 0.29865523 0.44418604
0.29431902 0.51746420 0.67018612
0.50696580 0.59888350 0.44700540
0.34282824 0.10503994 0.68525146
0.21776268 0.20685801 0.49724089
0.65852672 0.22675402 0.32605205
0.70338875 0.30629193 0.55510199
0.14573004 0.53223083 0.66287315
0.34575580 0.57198232 0.79946102
0.32241354 0.88473371 0.41155972
0.49211868 0.67449961 0.32118092
0.60812090 0.66492530 0.53269389
0.30546021 0.85650342 0.48181880
position of ions in cartesian coordinates (Angst):
4.72171500 2.15364030 4.95075260
5.60205340 4.51399220 3.99645800
3.27550210 3.55643780 6.74925960
3.67196590 5.87611380 5.38509920
3.35884170 2.17677540 5.88289610
6.03687980 2.98655230 4.44186040
2.94319020 5.17464200 6.70186120
5.06965800 5.98883500 4.47005400
3.42828240 1.05039940 6.85251460
2.17762680 2.06858010 4.97240890
6.58526720 2.26754020 3.26052050
7.03388750 3.06291930 5.55101990
1.45730040 5.32230830 6.62873150
3.45755800 5.71982320 7.99461020
3.22413540 8.84733710 4.11559720
4.92118680 6.74499610 3.21180920
6.08120900 6.64925300 5.32693890
3.05460210 8.56503420 4.81818800
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4061 (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) : 0.3726140E+03 (-0.1427036E+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 = 1059.70127152
-Hartree energ DENC = -2853.65596750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94518073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711520
eigenvalues EBANDS = -266.11838717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.61403078 eV
energy without entropy = 372.59691557 energy(sigma->0) = 372.60832571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3702755E+03 (-0.3577757E+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 = 1059.70127152
-Hartree energ DENC = -2853.65596750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94518073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00377796
eigenvalues EBANDS = -636.38055456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.33852614 eV
energy without entropy = 2.33474818 energy(sigma->0) = 2.33726682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9889205E+02 (-0.9856340E+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 = 1059.70127152
-Hartree energ DENC = -2853.65596750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94518073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446537
eigenvalues EBANDS = -735.28329250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55352439 eV
energy without entropy = -96.56798976 energy(sigma->0) = -96.55834618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4506359E+01 (-0.4495940E+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 = 1059.70127152
-Hartree energ DENC = -2853.65596750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94518073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869708
eigenvalues EBANDS = -739.79388291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05988310 eV
energy without entropy = -101.07858017 energy(sigma->0) = -101.06611545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9000752E-01 (-0.8996065E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6954194 magnetization
Broyden mixing:
rms(total) = 0.22506E+01 rms(broyden)= 0.22497E+01
rms(prec ) = 0.27546E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -2853.65596750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94518073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836475
eigenvalues EBANDS = -739.88355811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14989062 eV
energy without entropy = -101.16825537 energy(sigma->0) = -101.15601220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8594174E+01 (-0.3086866E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1260925 magnetization
Broyden mixing:
rms(total) = 0.11804E+01 rms(broyden)= 0.11800E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
1.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -2955.15824603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74731396
PAW double counting = 3132.52108301 -3070.89610413
entropy T*S EENTRO = 0.01775157
eigenvalues EBANDS = -635.12393775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55571665 eV
energy without entropy = -92.57346822 energy(sigma->0) = -92.56163384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8474518E+00 (-0.1687415E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0404777 magnetization
Broyden mixing:
rms(total) = 0.47784E+00 rms(broyden)= 0.47777E+00
rms(prec ) = 0.58207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.1153 1.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -2980.86262859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87741399
PAW double counting = 4805.06086687 -4743.55152454
entropy T*S EENTRO = 0.01541797
eigenvalues EBANDS = -610.58423328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70826486 eV
energy without entropy = -91.72368283 energy(sigma->0) = -91.71340419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3722854E+00 (-0.5514673E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0601686 magnetization
Broyden mixing:
rms(total) = 0.16389E+00 rms(broyden)= 0.16388E+00
rms(prec ) = 0.22339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1854 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -2996.35446246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16729586
PAW double counting = 5553.38338503 -5491.88091778
entropy T*S EENTRO = 0.01409640
eigenvalues EBANDS = -596.00179928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33597951 eV
energy without entropy = -91.35007591 energy(sigma->0) = -91.34067831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8313677E-01 (-0.1294612E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0612719 magnetization
Broyden mixing:
rms(total) = 0.42537E-01 rms(broyden)= 0.42515E-01
rms(prec ) = 0.85847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.4107 1.0895 1.0895 1.6035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3012.23553717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17272030
PAW double counting = 5842.03050635 -5780.58359971
entropy T*S EENTRO = 0.01411184
eigenvalues EBANDS = -580.98746707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25284274 eV
energy without entropy = -91.26695457 energy(sigma->0) = -91.25754668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9102644E-02 (-0.3781653E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0520768 magnetization
Broyden mixing:
rms(total) = 0.28464E-01 rms(broyden)= 0.28454E-01
rms(prec ) = 0.53074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.4958 2.4958 0.9574 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3021.40924148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53443953
PAW double counting = 5856.18615132 -5794.75133906
entropy T*S EENTRO = 0.01442360
eigenvalues EBANDS = -572.15459673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24374009 eV
energy without entropy = -91.25816370 energy(sigma->0) = -91.24854796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4542686E-02 (-0.1118917E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0587552 magnetization
Broyden mixing:
rms(total) = 0.14984E-01 rms(broyden)= 0.14977E-01
rms(prec ) = 0.30286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
2.6890 2.1572 1.5570 0.9554 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3023.46054866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47101786
PAW double counting = 5774.69893513 -5713.21933121
entropy T*S EENTRO = 0.01437969
eigenvalues EBANDS = -570.08915830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24828278 eV
energy without entropy = -91.26266247 energy(sigma->0) = -91.25307601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2688811E-02 (-0.2188058E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0575740 magnetization
Broyden mixing:
rms(total) = 0.89341E-02 rms(broyden)= 0.89334E-02
rms(prec ) = 0.18907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7661
3.5565 2.4503 2.1041 1.1451 1.1451 0.9364 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3026.12796489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56798876
PAW double counting = 5796.29272706 -5734.81403151
entropy T*S EENTRO = 0.01439720
eigenvalues EBANDS = -567.52051094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25097159 eV
energy without entropy = -91.26536879 energy(sigma->0) = -91.25577066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3970989E-02 (-0.1732422E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0561612 magnetization
Broyden mixing:
rms(total) = 0.53490E-02 rms(broyden)= 0.53460E-02
rms(prec ) = 0.99787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
3.6639 2.3918 2.2199 0.9369 1.1351 1.1351 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.00743493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58852166
PAW double counting = 5794.75850969 -5733.27564866
entropy T*S EENTRO = 0.01443465
eigenvalues EBANDS = -565.66974771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25494258 eV
energy without entropy = -91.26937723 energy(sigma->0) = -91.25975413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2856252E-02 (-0.7555417E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0572323 magnetization
Broyden mixing:
rms(total) = 0.40894E-02 rms(broyden)= 0.40876E-02
rms(prec ) = 0.69029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
5.2125 2.6581 2.2365 1.3825 0.9455 1.0899 1.0899 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.31573512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58193772
PAW double counting = 5793.74700923 -5732.26364550
entropy T*S EENTRO = 0.01442186
eigenvalues EBANDS = -565.35820975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25779883 eV
energy without entropy = -91.27222070 energy(sigma->0) = -91.26260612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1863995E-02 (-0.3813616E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0562555 magnetization
Broyden mixing:
rms(total) = 0.33668E-02 rms(broyden)= 0.33655E-02
rms(prec ) = 0.49863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8506
5.7607 2.7016 2.3229 1.7551 1.1081 1.1081 0.9511 0.9511 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.69014445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58841467
PAW double counting = 5798.70594899 -5737.22582886
entropy T*S EENTRO = 0.01444312
eigenvalues EBANDS = -564.98891903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25966283 eV
energy without entropy = -91.27410595 energy(sigma->0) = -91.26447720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8928851E-03 (-0.1793343E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0558219 magnetization
Broyden mixing:
rms(total) = 0.18570E-02 rms(broyden)= 0.18556E-02
rms(prec ) = 0.29965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
6.7764 3.0544 2.5081 1.8480 1.1767 1.1767 1.1595 0.9300 1.0751 0.9886
0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.76482487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58797530
PAW double counting = 5798.45717076 -5736.97703181
entropy T*S EENTRO = 0.01445247
eigenvalues EBANDS = -564.91472028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26055571 eV
energy without entropy = -91.27500819 energy(sigma->0) = -91.26537320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.9584245E-03 (-0.1899601E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0565534 magnetization
Broyden mixing:
rms(total) = 0.17718E-02 rms(broyden)= 0.17708E-02
rms(prec ) = 0.22975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9372
6.9744 3.2837 2.4845 2.1606 1.4583 1.1307 1.1307 0.9305 0.9305 0.9462
0.9462 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.62656391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57937497
PAW double counting = 5796.58104069 -5735.09890781
entropy T*S EENTRO = 0.01443936
eigenvalues EBANDS = -565.04732017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26151414 eV
energy without entropy = -91.27595350 energy(sigma->0) = -91.26632726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2109215E-03 (-0.1739498E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0565579 magnetization
Broyden mixing:
rms(total) = 0.12466E-02 rms(broyden)= 0.12465E-02
rms(prec ) = 0.15872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0727
7.5005 4.1310 2.7450 2.4507 1.7123 1.0202 1.0202 1.1609 1.1609 1.0897
1.0897 0.9288 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.62019157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57811927
PAW double counting = 5795.02758329 -5733.54545267
entropy T*S EENTRO = 0.01444338
eigenvalues EBANDS = -565.05264948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26172506 eV
energy without entropy = -91.27616844 energy(sigma->0) = -91.26653952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1750769E-03 (-0.6173483E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0561764 magnetization
Broyden mixing:
rms(total) = 0.64344E-03 rms(broyden)= 0.64193E-03
rms(prec ) = 0.84535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.4707 4.2761 2.6848 2.3998 1.8422 1.0306 1.0306 1.1107 1.1107 1.0696
1.0696 0.9462 0.9165 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.63969630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57965404
PAW double counting = 5795.89059686 -5734.40902788
entropy T*S EENTRO = 0.01444735
eigenvalues EBANDS = -565.03429693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26190014 eV
energy without entropy = -91.27634749 energy(sigma->0) = -91.26671592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6263054E-05 (-0.4254632E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0561764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1059.70127152
-Hartree energ DENC = -3028.63009903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57941164
PAW double counting = 5795.91756238 -5734.43579399
entropy T*S EENTRO = 0.01444515
eigenvalues EBANDS = -565.04385529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26190640 eV
energy without entropy = -91.27635155 energy(sigma->0) = -91.26672145
--------------------------------------------------------------------------------------------------------
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 -79.6196 2 -79.7174 3 -79.7149 4 -79.7328 5 -93.1008
6 -93.1272 7 -93.2604 8 -93.2000 9 -39.6294 10 -39.6082
11 -39.6839 12 -39.6225 13 -39.7315 14 -39.7032 15 -40.2564
16 -39.8083 17 -39.6195 18 -40.2676
E-fermi : -5.7053 XC(G=0): -2.5969 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2690 2.00000
2 -23.7974 2.00000
3 -23.6906 2.00000
4 -23.1976 2.00000
5 -14.2549 2.00000
6 -13.0638 2.00000
7 -12.9811 2.00000
8 -11.0191 2.00000
9 -10.2987 2.00000
10 -9.6251 2.00000
11 -9.3578 2.00000
12 -9.1754 2.00000
13 -9.1201 2.00000
14 -8.9543 2.00000
15 -8.7339 2.00000
16 -8.4831 2.00000
17 -8.1307 2.00000
18 -7.6575 2.00000
19 -7.5676 2.00000
20 -7.1458 2.00000
21 -6.9330 2.00000
22 -6.8161 2.00000
23 -6.2097 2.00210
24 -6.1579 2.00625
25 -5.8674 1.98526
26 0.1915 0.00000
27 0.3167 0.00000
28 0.4829 0.00000
29 0.5983 0.00000
30 0.7192 0.00000
31 1.2867 0.00000
32 1.4184 0.00000
33 1.5028 0.00000
34 1.5116 0.00000
35 1.7874 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2694 2.00000
2 -23.7979 2.00000
3 -23.6911 2.00000
4 -23.1981 2.00000
5 -14.2551 2.00000
6 -13.0640 2.00000
7 -12.9816 2.00000
8 -11.0196 2.00000
9 -10.2969 2.00000
10 -9.6274 2.00000
11 -9.3575 2.00000
12 -9.1766 2.00000
13 -9.1206 2.00000
14 -8.9547 2.00000
15 -8.7338 2.00000
16 -8.4836 2.00000
17 -8.1313 2.00000
18 -7.6582 2.00000
19 -7.5687 2.00000
20 -7.1472 2.00000
21 -6.9342 2.00000
22 -6.8171 2.00000
23 -6.2046 2.00235
24 -6.1592 2.00610
25 -5.8753 2.00343
26 0.2705 0.00000
27 0.3298 0.00000
28 0.5671 0.00000
29 0.6548 0.00000
30 0.7127 0.00000
31 0.9160 0.00000
32 1.4354 0.00000
33 1.4868 0.00000
34 1.6338 0.00000
35 1.7329 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2694 2.00000
2 -23.7978 2.00000
3 -23.6912 2.00000
4 -23.1981 2.00000
5 -14.2546 2.00000
6 -13.0643 2.00000
7 -12.9829 2.00000
8 -11.0182 2.00000
9 -10.2795 2.00000
10 -9.6070 2.00000
11 -9.4183 2.00000
12 -9.2348 2.00000
13 -9.1453 2.00000
14 -8.8991 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2694 2.00000
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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
13.669 -16.748 -0.041 -0.020 0.000 0.052 0.025 -0.000
-16.748 20.550 0.052 0.025 -0.000 -0.066 -0.031 0.000
-0.041 0.052 -10.233 0.014 -0.037 12.638 -0.018 0.049
-0.020 0.025 0.014 -10.242 0.066 -0.018 12.650 -0.088
0.000 -0.000 -0.037 0.066 -10.328 0.049 -0.088 12.765
0.052 -0.066 12.638 -0.018 0.049 -15.527 0.024 -0.066
0.025 -0.031 -0.018 12.650 -0.088 0.024 -15.542 0.118
-0.000 0.000 0.049 -0.088 12.765 -0.066 0.118 -15.698
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.145 0.065 0.001 0.058 0.026 0.000
0.574 0.140 0.133 0.063 -0.002 0.027 0.012 -0.000
0.145 0.133 2.264 -0.029 0.073 0.277 -0.019 0.050
0.065 0.063 -0.029 2.300 -0.127 -0.019 0.294 -0.090
0.001 -0.002 0.073 -0.127 2.455 0.050 -0.090 0.409
0.058 0.027 0.277 -0.019 0.050 0.038 -0.006 0.014
0.026 0.012 -0.019 0.294 -0.090 -0.006 0.044 -0.025
0.000 -0.000 0.050 -0.090 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 69.63952 1239.29764 -249.23802 -81.81267 -62.22067 -732.03804
Hartree 783.22928 1688.53523 556.85021 -58.05277 -42.96136 -474.12922
E(xc) -204.31996 -203.76776 -204.42550 -0.06232 -0.12433 -0.65487
Local -1433.55050 -3487.55734 -893.03300 138.12001 101.66768 1182.02989
n-local 14.41432 14.29841 15.39330 0.21788 0.64139 0.41522
augment 7.67980 7.00938 7.83336 0.06522 0.02880 0.81330
Kinetic 750.90390 732.30299 753.87319 1.11553 3.74740 25.25801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4705788 -2.3483826 -5.2134044 -0.4091028 0.7789031 1.6942914
in kB -7.1626600 -3.7625253 -8.3527984 -0.6554552 1.2479409 2.7145552
external PRESSURE = -6.4259946 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.187E+03 0.563E+02 0.332E+02 -.204E+03 -.643E+02 -.303E+00 0.167E+02 0.812E+01 -.362E-03 -.162E-02 -.117E-02
-.116E+03 -.387E+02 0.166E+03 0.118E+03 0.391E+02 -.184E+03 -.204E+01 -.696E+00 0.186E+02 -.729E-03 -.793E-03 -.441E-03
0.712E+02 0.495E+02 -.187E+03 -.665E+02 -.528E+02 0.206E+03 -.466E+01 0.381E+01 -.185E+02 0.814E-03 -.318E-03 0.146E-03
0.932E+02 -.158E+03 0.204E+02 -.105E+03 0.169E+03 -.284E+02 0.118E+02 -.111E+02 0.786E+01 -.283E-03 0.240E-03 0.295E-05
0.111E+03 0.143E+03 -.251E+02 -.113E+03 -.145E+03 0.256E+02 0.267E+01 0.155E+01 -.772E+00 0.218E-02 -.360E-03 -.147E-02
-.170E+03 0.758E+02 0.417E+02 0.173E+03 -.773E+02 -.412E+02 -.296E+01 0.156E+01 -.502E+00 -.224E-02 -.155E-02 0.673E-03
0.109E+03 -.919E+02 -.124E+03 -.111E+03 0.924E+02 0.128E+03 0.232E+01 -.713E+00 -.337E+01 0.830E-04 0.286E-03 0.118E-03
-.699E+02 -.150E+03 0.581E+02 0.740E+02 0.153E+03 -.590E+02 -.437E+01 -.306E+01 0.146E+01 -.274E-03 0.188E-03 0.109E-03
0.722E+01 0.400E+02 -.333E+02 -.707E+01 -.424E+02 0.353E+02 -.155E+00 0.241E+01 -.209E+01 0.669E-04 -.176E-03 -.618E-04
0.455E+02 0.175E+02 0.245E+02 -.479E+02 -.177E+02 -.263E+02 0.246E+01 0.237E+00 0.191E+01 0.102E-03 -.595E-04 -.801E-04
-.296E+02 0.262E+02 0.387E+02 0.307E+02 -.276E+02 -.412E+02 -.117E+01 0.157E+01 0.254E+01 -.659E-04 -.205E-03 -.138E-03
-.457E+02 0.701E+01 -.279E+02 0.478E+02 -.684E+01 0.302E+02 -.209E+01 -.146E+00 -.232E+01 -.655E-04 -.374E-04 0.164E-03
0.509E+02 -.130E+02 -.979E+01 -.538E+02 0.134E+02 0.950E+01 0.313E+01 -.271E+00 0.111E+00 -.136E-03 0.317E-04 0.117E-03
-.420E+01 -.235E+02 -.484E+02 0.532E+01 0.247E+02 0.509E+02 -.106E+01 -.111E+01 -.275E+01 0.411E-04 0.151E-03 0.132E-03
0.519E+01 -.116E+02 0.282E+02 -.434E+01 0.131E+02 -.318E+02 -.102E+01 -.171E+01 0.428E+01 0.221E-03 0.128E-03 -.641E-04
-.257E+01 -.318E+02 0.431E+02 0.193E+01 0.335E+02 -.459E+02 0.235E+00 -.166E+01 0.281E+01 -.825E-05 0.198E-03 -.161E-03
-.395E+02 -.324E+02 -.194E+02 0.418E+02 0.338E+02 0.214E+02 -.218E+01 -.144E+01 -.184E+01 -.125E-04 0.117E-03 0.133E-03
0.158E+02 -.304E+01 -.123E+02 -.167E+02 0.161E+01 0.158E+02 0.105E+01 0.174E+01 -.427E+01 0.156E-03 0.150E-04 0.220E-03
-----------------------------------------------------------------------------------------------
-.170E+01 -.766E+01 -.112E+02 -.135E-12 -.759E-13 0.178E-13 0.170E+01 0.763E+01 0.112E+02 -.509E-03 -.377E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72172 2.15364 4.95075 -0.249156 -0.104790 0.150897
5.60205 4.51399 3.99646 0.079863 -0.305574 0.037689
3.27550 3.55644 6.74926 -0.021034 0.454606 0.131045
3.67197 5.87611 5.38510 0.183488 -0.101839 -0.127117
3.35884 2.17678 5.88290 0.157076 -0.353554 -0.294801
6.03688 2.98655 4.44186 -0.022140 0.048992 0.006281
2.94319 5.17464 6.70186 0.157882 -0.193428 -0.121918
5.06966 5.98883 4.47005 -0.249467 -0.068520 0.552443
3.42828 1.05040 6.85251 -0.006189 0.011998 -0.057350
2.17763 2.06858 4.97241 0.070278 -0.004313 0.062151
6.58527 2.26754 3.26052 -0.022172 0.111237 0.010682
7.03389 3.06292 5.55102 -0.011574 0.027990 -0.038302
1.45730 5.32231 6.62873 0.164697 0.153469 -0.182747
3.45756 5.71982 7.99461 0.047769 0.101648 -0.212620
3.22414 8.84734 4.11560 -0.177113 -0.234239 0.701409
4.92119 6.74500 3.21181 -0.400506 0.123282 -0.032630
6.08121 6.64925 5.32694 0.139380 0.030724 0.128119
3.05460 8.56503 4.81819 0.158920 0.302311 -0.713231
-----------------------------------------------------------------------------------
total drift: -0.001009 -0.029878 0.013189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2619063995 eV
energy without entropy= -91.2763515524 energy(sigma->0) = -91.26672145
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.974 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.234 2.956 0.004 4.194
5 0.672 0.956 0.308 1.936
6 0.671 0.955 0.305 1.931
7 0.670 0.940 0.293 1.903
8 0.671 0.949 0.297 1.917
9 0.152 0.001 0.000 0.153
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 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.152 0.001 0.000 0.154
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.15 15.69 1.22 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 150.357
User time (sec): 149.593
System time (sec): 0.764
Elapsed time (sec): 150.548
Maximum memory used (kb): 884940.
Average memory used (kb): N/A
Minor page faults: 100079
Major page faults: 0
Voluntary context switches: 2064