./iterations/neb0_image08_iter298_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 10:24:33
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 0.474 0.211 0.494- 5 1.64 6 1.65
2 0.578 0.452 0.432- 6 1.63 8 1.64
3 0.320 0.356 0.661- 7 1.64 5 1.64
4 0.357 0.580 0.516- 8 1.64 7 1.65
5 0.335 0.214 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.296 0.518 0.656- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.503 0.598 0.442- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.337 0.105 0.682- 5 1.49
10 0.222 0.198 0.484- 5 1.49
11 0.663 0.239 0.324- 6 1.49
12 0.709 0.280 0.564- 6 1.49
13 0.150 0.546 0.660- 7 1.49
14 0.366 0.578 0.772- 7 1.49
15 0.320 0.909 0.467- 18 0.75
16 0.479 0.649 0.305- 8 1.49
17 0.590 0.689 0.522- 8 1.49
18 0.299 0.854 0.515- 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)
0.474119360 0.211013760 0.494203220
0.577522310 0.452314280 0.431598590
0.320109610 0.356320740 0.661413370
0.357396150 0.580475590 0.516187660
0.334761000 0.213942990 0.580586180
0.610688240 0.293810060 0.453021220
0.295532910 0.518103900 0.656276330
0.502998580 0.598004590 0.442284910
0.337061090 0.105378290 0.682309290
0.222461520 0.198218900 0.484106740
0.662798200 0.239460030 0.324218490
0.709409890 0.279635940 0.564130200
0.149685080 0.545916590 0.659917900
0.366447700 0.578421560 0.772275420
0.320188650 0.908903920 0.467148950
0.479263390 0.649211440 0.304717760
0.590272190 0.688886270 0.521959520
0.299370280 0.854498930 0.514702040
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)
0.47411936 0.21101376 0.49420322
0.57752231 0.45231428 0.43159859
0.32010961 0.35632074 0.66141337
0.35739615 0.58047559 0.51618766
0.33476100 0.21394299 0.58058618
0.61068824 0.29381006 0.45302122
0.29553291 0.51810390 0.65627633
0.50299858 0.59800459 0.44228491
0.33706109 0.10537829 0.68230929
0.22246152 0.19821890 0.48410674
0.66279820 0.23946003 0.32421849
0.70940989 0.27963594 0.56413020
0.14968508 0.54591659 0.65991790
0.36644770 0.57842156 0.77227542
0.32018865 0.90890392 0.46714895
0.47926339 0.64921144 0.30471776
0.59027219 0.68888627 0.52195952
0.29937028 0.85449893 0.51470204
position of ions in cartesian coordinates (Angst):
4.74119360 2.11013760 4.94203220
5.77522310 4.52314280 4.31598590
3.20109610 3.56320740 6.61413370
3.57396150 5.80475590 5.16187660
3.34761000 2.13942990 5.80586180
6.10688240 2.93810060 4.53021220
2.95532910 5.18103900 6.56276330
5.02998580 5.98004590 4.42284910
3.37061090 1.05378290 6.82309290
2.22461520 1.98218900 4.84106740
6.62798200 2.39460030 3.24218490
7.09409890 2.79635940 5.64130200
1.49685080 5.45916590 6.59917900
3.66447700 5.78421560 7.72275420
3.20188650 9.08903920 4.67148950
4.79263390 6.49211440 3.04717760
5.90272190 6.88886270 5.21959520
2.99370280 8.54498930 5.14702040
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
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) : 0.3748522E+03 (-0.1428489E+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 = 1093.23572998
-Hartree energ DENC = -2884.22971356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10379637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00165273
eigenvalues EBANDS = -266.98406622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.85221729 eV
energy without entropy = 374.85056456 energy(sigma->0) = 374.85166638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705919E+03 (-0.3591761E+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 = 1093.23572998
-Hartree energ DENC = -2884.22971356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10379637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00657500
eigenvalues EBANDS = -637.58092840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26027738 eV
energy without entropy = 4.25370239 energy(sigma->0) = 4.25808572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1007044E+03 (-0.1003657E+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 = 1093.23572998
-Hartree energ DENC = -2884.22971356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10379637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374916
eigenvalues EBANDS = -738.29245770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44407775 eV
energy without entropy = -96.45782692 energy(sigma->0) = -96.44866081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4785613E+01 (-0.4774604E+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 = 1093.23572998
-Hartree energ DENC = -2884.22971356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10379637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01650085
eigenvalues EBANDS = -743.08082248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22969085 eV
energy without entropy = -101.24619170 energy(sigma->0) = -101.23519114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9458918E-01 (-0.9455012E-01)
number of electron 50.0000034 magnetization
augmentation part 2.7056329 magnetization
Broyden mixing:
rms(total) = 0.22735E+01 rms(broyden)= 0.22726E+01
rms(prec ) = 0.27763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -2884.22971356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10379637
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01626298
eigenvalues EBANDS = -743.17517380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32428004 eV
energy without entropy = -101.34054302 energy(sigma->0) = -101.32970103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8682255E+01 (-0.3097322E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1389857 magnetization
Broyden mixing:
rms(total) = 0.11908E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -2986.45317776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93696116
PAW double counting = 3160.80398324 -3099.20342485
entropy T*S EENTRO = 0.01743844
eigenvalues EBANDS = -637.61468600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64202459 eV
energy without entropy = -92.65946303 energy(sigma->0) = -92.64783740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8624808E+00 (-0.1714317E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0518856 magnetization
Broyden mixing:
rms(total) = 0.47923E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1133 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3013.08521990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12400108
PAW double counting = 4886.19980569 -4824.73312187
entropy T*S EENTRO = 0.01535758
eigenvalues EBANDS = -612.17124754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77954379 eV
energy without entropy = -91.79490136 energy(sigma->0) = -91.78466298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3733053E+00 (-0.5303379E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0703793 magnetization
Broyden mixing:
rms(total) = 0.16391E+00 rms(broyden)= 0.16390E+00
rms(prec ) = 0.22328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1950 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3028.70566705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41798536
PAW double counting = 5652.06235772 -5590.60889541
entropy T*S EENTRO = 0.01385437
eigenvalues EBANDS = -597.45675469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40623852 eV
energy without entropy = -91.42009289 energy(sigma->0) = -91.41085665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8377266E-01 (-0.1302456E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0724987 magnetization
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42274E-01
rms(prec ) = 0.85614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
2.4635 1.0954 1.0954 1.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3044.56097845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42379146
PAW double counting = 5955.19996566 -5893.80077510
entropy T*S EENTRO = 0.01369385
eigenvalues EBANDS = -582.46904446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32246586 eV
energy without entropy = -91.33615971 energy(sigma->0) = -91.32703048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.8958218E-02 (-0.4548496E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0620784 magnetization
Broyden mixing:
rms(total) = 0.30254E-01 rms(broyden)= 0.30243E-01
rms(prec ) = 0.53083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
2.5016 2.5016 0.9578 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3054.70957563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81905938
PAW double counting = 5967.21182741 -5905.82664222
entropy T*S EENTRO = 0.01399704
eigenvalues EBANDS = -572.69305479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31350764 eV
energy without entropy = -91.32750468 energy(sigma->0) = -91.31817332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5040825E-02 (-0.1456988E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0701168 magnetization
Broyden mixing:
rms(total) = 0.16008E-01 rms(broyden)= 0.15999E-01
rms(prec ) = 0.30782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
2.8232 2.0576 1.8664 0.9428 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3055.76421109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70837213
PAW double counting = 5880.31509314 -5818.87912541
entropy T*S EENTRO = 0.01400942
eigenvalues EBANDS = -571.58356782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31854847 eV
energy without entropy = -91.33255788 energy(sigma->0) = -91.32321827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2683452E-02 (-0.2782901E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0699401 magnetization
Broyden mixing:
rms(total) = 0.11405E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.19637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
3.9958 2.5757 2.1061 1.1664 1.1664 0.9450 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3058.78314544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81383892
PAW double counting = 5902.98572668 -5841.54967094
entropy T*S EENTRO = 0.01399366
eigenvalues EBANDS = -568.67285597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32123192 eV
energy without entropy = -91.33522558 energy(sigma->0) = -91.32589647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4055936E-02 (-0.3117605E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0657446 magnetization
Broyden mixing:
rms(total) = 0.62522E-02 rms(broyden)= 0.62457E-02
rms(prec ) = 0.99582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
4.1840 2.4709 2.2428 1.0010 1.1574 1.0705 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3060.87450671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85060543
PAW double counting = 5910.05787431 -5848.62616809
entropy T*S EENTRO = 0.01405616
eigenvalues EBANDS = -566.61803012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32528786 eV
energy without entropy = -91.33934402 energy(sigma->0) = -91.32997324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2978926E-02 (-0.8533017E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0675645 magnetization
Broyden mixing:
rms(total) = 0.24734E-02 rms(broyden)= 0.24709E-02
rms(prec ) = 0.49413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
5.7825 2.7094 2.4199 1.7432 0.9332 1.0479 1.0479 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3060.94288854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83503939
PAW double counting = 5907.87535530 -5846.44002311
entropy T*S EENTRO = 0.01411099
eigenvalues EBANDS = -566.54074199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32826678 eV
energy without entropy = -91.34237777 energy(sigma->0) = -91.33297044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1850656E-02 (-0.2236042E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0674949 magnetization
Broyden mixing:
rms(total) = 0.20005E-02 rms(broyden)= 0.20001E-02
rms(prec ) = 0.33025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9625
6.1649 2.7656 2.1675 2.1675 0.9659 0.9659 1.1545 1.1545 1.0592 1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.18847088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83661328
PAW double counting = 5909.05152374 -5847.61833526
entropy T*S EENTRO = 0.01412132
eigenvalues EBANDS = -566.29645082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33011744 eV
energy without entropy = -91.34423875 energy(sigma->0) = -91.33482454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8902222E-03 (-0.1077058E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0677186 magnetization
Broyden mixing:
rms(total) = 0.11937E-02 rms(broyden)= 0.11930E-02
rms(prec ) = 0.19801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0769
7.0110 3.4011 2.5610 2.0802 1.5859 0.9446 0.9446 1.1141 1.1141 1.0445
1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.10026161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82850442
PAW double counting = 5906.15633249 -5844.72173917
entropy T*S EENTRO = 0.01408681
eigenvalues EBANDS = -566.37881177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33100766 eV
energy without entropy = -91.34509447 energy(sigma->0) = -91.33570326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5334353E-03 (-0.7397391E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0672544 magnetization
Broyden mixing:
rms(total) = 0.11056E-02 rms(broyden)= 0.11050E-02
rms(prec ) = 0.14746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
7.1284 3.4612 2.5375 2.1793 1.6441 1.0040 1.0040 1.1331 1.1331 0.9560
0.9560 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.14800319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83174000
PAW double counting = 5908.22271818 -5846.78905761
entropy T*S EENTRO = 0.01408467
eigenvalues EBANDS = -566.33390433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33154109 eV
energy without entropy = -91.34562576 energy(sigma->0) = -91.33623598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9853388E-04 (-0.1038746E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0673231 magnetization
Broyden mixing:
rms(total) = 0.45581E-03 rms(broyden)= 0.45566E-03
rms(prec ) = 0.67858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0997
7.4544 4.1239 2.5220 2.5220 1.8756 1.1503 1.1503 1.1715 1.1715 1.1250
1.1250 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.11836244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83014815
PAW double counting = 5906.94530623 -5845.51136029
entropy T*S EENTRO = 0.01410003
eigenvalues EBANDS = -566.36235249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33163963 eV
energy without entropy = -91.34573966 energy(sigma->0) = -91.33633964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.1290190E-03 (-0.3154206E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0672907 magnetization
Broyden mixing:
rms(total) = 0.67748E-03 rms(broyden)= 0.67682E-03
rms(prec ) = 0.86213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0423
7.6276 4.4182 2.5614 2.5614 1.8756 1.1218 1.1218 1.3096 1.1497 1.1497
0.9680 0.9680 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.10132450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82981240
PAW double counting = 5906.29036137 -5844.85650742
entropy T*S EENTRO = 0.01411102
eigenvalues EBANDS = -566.37910270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33176865 eV
energy without entropy = -91.34587967 energy(sigma->0) = -91.33647232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8331002E-05 (-0.1930789E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0672907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.23572998
-Hartree energ DENC = -3061.10694524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83012450
PAW double counting = 5906.61130795 -5845.17748272
entropy T*S EENTRO = 0.01410320
eigenvalues EBANDS = -566.37376585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33177698 eV
energy without entropy = -91.34588018 energy(sigma->0) = -91.33647804
--------------------------------------------------------------------------------------------------------
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 -79.6544 2 -79.7083 3 -79.7272 4 -79.7156 5 -93.1212
6 -93.1517 7 -93.1727 8 -93.1469 9 -39.6427 10 -39.6364
11 -39.6605 12 -39.6072 13 -39.7613 14 -39.7080 15 -40.4317
16 -39.6861 17 -39.6549 18 -40.4418
E-fermi : -5.6872 XC(G=0): -2.5864 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.7882 2.00000
3 -23.7749 2.00000
4 -23.2231 2.00000
5 -14.3099 2.00000
6 -13.1832 2.00000
7 -12.9586 2.00000
8 -11.0735 2.00000
9 -10.2875 2.00000
10 -9.6008 2.00000
11 -9.3024 2.00000
12 -9.2210 2.00000
13 -9.1481 2.00000
14 -9.0781 2.00000
15 -8.7307 2.00000
16 -8.6291 2.00000
17 -8.2015 2.00000
18 -7.5873 2.00000
19 -7.4495 2.00000
20 -7.2368 2.00000
21 -7.0603 2.00000
22 -6.8095 2.00000
23 -6.1909 2.00213
24 -6.1510 2.00500
25 -5.8506 1.98868
26 0.1724 0.00000
27 0.3680 0.00000
28 0.5531 0.00000
29 0.5904 0.00000
30 0.7619 0.00000
31 1.3109 0.00000
32 1.3603 0.00000
33 1.5110 0.00000
34 1.5598 0.00000
35 1.8058 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3259 2.00000
2 -23.7887 2.00000
3 -23.7754 2.00000
4 -23.2235 2.00000
5 -14.3101 2.00000
6 -13.1835 2.00000
7 -12.9591 2.00000
8 -11.0740 2.00000
9 -10.2861 2.00000
10 -9.6022 2.00000
11 -9.3019 2.00000
12 -9.2235 2.00000
13 -9.1483 2.00000
14 -9.0786 2.00000
15 -8.7303 2.00000
16 -8.6299 2.00000
17 -8.2021 2.00000
18 -7.5881 2.00000
19 -7.4508 2.00000
20 -7.2375 2.00000
21 -7.0609 2.00000
22 -6.8108 2.00000
23 -6.1906 2.00215
24 -6.1505 2.00505
25 -5.8561 2.00126
26 0.3216 0.00000
27 0.3397 0.00000
28 0.5469 0.00000
29 0.7314 0.00000
30 0.7474 0.00000
31 0.9255 0.00000
32 1.3881 0.00000
33 1.5014 0.00000
34 1.5793 0.00000
35 1.7669 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3259 2.00000
2 -23.7887 2.00000
3 -23.7754 2.00000
4 -23.2235 2.00000
5 -14.3096 2.00000
6 -13.1837 2.00000
7 -12.9607 2.00000
8 -11.0722 2.00000
9 -10.2466 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.675 -16.755 -0.040 -0.022 0.002 0.050 0.028 -0.003
-16.755 20.559 0.050 0.028 -0.003 -0.064 -0.036 0.004
-0.040 0.050 -10.239 0.010 -0.036 12.647 -0.013 0.048
-0.022 0.028 0.010 -10.243 0.061 -0.013 12.651 -0.082
0.002 -0.003 -0.036 0.061 -10.342 0.048 -0.082 12.784
0.050 -0.064 12.647 -0.013 0.048 -15.540 0.018 -0.065
0.028 -0.036 -0.013 12.651 -0.082 0.018 -15.545 0.110
-0.003 0.004 0.048 -0.082 12.784 -0.065 0.110 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.140 0.077 -0.012 0.057 0.031 -0.004
0.574 0.140 0.129 0.072 -0.008 0.026 0.014 -0.002
0.140 0.129 2.260 -0.022 0.070 0.276 -0.014 0.050
0.077 0.072 -0.022 2.287 -0.116 -0.014 0.284 -0.083
-0.012 -0.008 0.070 -0.116 2.472 0.050 -0.083 0.418
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0.031 0.014 -0.014 0.284 -0.083 -0.004 0.041 -0.023
-0.004 -0.002 0.050 -0.083 0.418 0.014 -0.023 0.079
------------------------ 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 232.63149 1301.95812 -441.35599 -92.76561 -89.23185 -684.65120
Hartree 909.37869 1734.43092 417.31476 -64.88985 -55.92421 -445.32745
E(xc) -204.56886 -203.91167 -204.90276 -0.04386 -0.14742 -0.57954
Local -1719.88274 -3592.01669 -567.99235 156.30242 139.46079 1107.44727
n-local 15.00104 13.40655 15.26910 0.13068 0.32310 0.50667
augment 7.58990 7.01367 8.09650 0.04557 0.12270 0.72816
Kinetic 749.44229 729.09755 762.55442 0.96779 5.54096 21.80954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8751443 -2.4884825 -3.4832498 -0.2528626 0.1440521 -0.0665491
in kB -4.6064911 -3.9869903 -5.5807838 -0.4051308 0.2307970 -0.1066234
external PRESSURE = -4.7247551 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
-----------------------------------------------------------------------------------------------
-.369E+02 0.187E+03 0.637E+02 0.379E+02 -.203E+03 -.728E+02 -.798E+00 0.162E+02 0.899E+01 -.166E-03 -.344E-03 0.461E-03
-.159E+03 -.501E+02 0.105E+03 0.167E+03 0.531E+02 -.112E+03 -.792E+01 -.283E+01 0.648E+01 0.139E-03 0.175E-03 -.193E-03
0.897E+02 0.501E+02 -.182E+03 -.875E+02 -.546E+02 0.199E+03 -.220E+01 0.432E+01 -.168E+02 0.336E-03 -.252E-03 0.193E-02
0.119E+03 -.148E+03 0.572E+02 -.136E+03 0.156E+03 -.696E+02 0.164E+02 -.810E+01 0.126E+02 -.471E-03 0.311E-03 0.341E-03
0.112E+03 0.141E+03 -.267E+02 -.115E+03 -.144E+03 0.265E+02 0.226E+01 0.237E+01 0.145E+00 -.143E-02 0.155E-02 0.212E-02
-.167E+03 0.837E+02 0.434E+02 0.171E+03 -.849E+02 -.434E+02 -.322E+01 0.104E+01 0.862E-01 0.137E-02 -.429E-03 -.206E-03
0.104E+03 -.953E+02 -.132E+03 -.105E+03 0.969E+02 0.135E+03 0.122E+01 -.154E+01 -.258E+01 0.231E-03 -.186E-02 0.575E-03
-.725E+02 -.154E+03 0.783E+02 0.736E+02 0.156E+03 -.790E+02 -.939E+00 -.296E+01 0.664E+00 -.551E-03 0.133E-02 0.202E-04
0.851E+01 0.384E+02 -.350E+02 -.844E+01 -.407E+02 0.371E+02 -.492E-01 0.233E+01 -.218E+01 -.103E-03 -.750E-04 0.190E-03
0.442E+02 0.183E+02 0.268E+02 -.466E+02 -.186E+02 -.289E+02 0.238E+01 0.340E+00 0.206E+01 -.173E-03 0.687E-05 0.424E-04
-.287E+02 0.223E+02 0.419E+02 0.297E+02 -.235E+02 -.445E+02 -.111E+01 0.114E+01 0.274E+01 0.183E-03 -.131E-03 -.282E-03
-.442E+02 0.124E+02 -.284E+02 0.463E+02 -.127E+02 0.307E+02 -.207E+01 0.301E+00 -.234E+01 0.175E-03 -.145E-05 0.185E-03
0.501E+02 -.160E+02 -.133E+02 -.532E+02 0.166E+02 0.133E+02 0.315E+01 -.589E+00 -.902E-01 -.560E-04 -.684E-04 0.180E-03
-.977E+01 -.254E+02 -.483E+02 0.113E+02 0.267E+02 0.509E+02 -.151E+01 -.129E+01 -.248E+01 0.111E-04 0.117E-05 0.139E-03
0.371E+01 -.137E+02 0.196E+02 -.233E+01 0.173E+02 -.228E+02 -.139E+01 -.362E+01 0.320E+01 0.125E-03 0.101E-04 0.762E-05
0.313E+00 -.262E+02 0.482E+02 -.845E+00 0.273E+02 -.511E+02 0.509E+00 -.110E+01 0.297E+01 0.263E-05 0.198E-03 -.201E-03
-.346E+02 -.372E+02 -.162E+02 0.364E+02 0.392E+02 0.178E+02 -.186E+01 -.192E+01 -.168E+01 -.453E-04 0.209E-03 0.669E-04
0.169E+02 0.415E+01 -.107E+02 -.183E+02 -.778E+01 0.139E+02 0.141E+01 0.366E+01 -.318E+01 0.109E-03 -.354E-04 0.112E-03
-----------------------------------------------------------------------------------------------
-.423E+01 -.776E+01 -.854E+01 0.711E-14 0.130E-12 0.142E-13 0.423E+01 0.775E+01 0.854E+01 -.317E-03 0.583E-03 0.548E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74119 2.11014 4.94203 0.221441 0.014555 -0.118056
5.77522 4.52314 4.31599 0.078752 0.133566 -0.062654
3.20110 3.56321 6.61413 -0.034322 -0.113317 0.079539
3.57396 5.80476 5.16188 -0.227658 0.010760 0.207811
3.34761 2.13943 5.80586 -0.028346 -0.010758 0.034869
6.10688 2.93810 4.53021 -0.097831 -0.130635 0.080008
2.95533 5.18104 6.56276 0.075213 0.082660 -0.120892
5.02999 5.98005 4.42285 0.182372 -0.108313 -0.093468
3.37061 1.05378 6.82309 0.013388 0.044574 -0.043381
2.22462 1.98219 4.84107 -0.036778 -0.010930 0.028615
6.62798 2.39460 3.24218 -0.068467 -0.010848 0.114019
7.09410 2.79636 5.64130 -0.007420 0.014966 -0.077375
1.49685 5.45917 6.59918 -0.004055 0.044535 -0.061203
3.66448 5.78422 7.72275 -0.002851 0.003162 0.030178
3.20189 9.08904 4.67149 -0.010870 -0.006697 0.003714
4.79263 6.49211 3.04718 -0.023272 0.010255 0.052023
5.90272 6.88886 5.21960 -0.035094 0.000033 -0.013503
2.99370 8.54499 5.14702 0.005797 0.032431 -0.040243
-----------------------------------------------------------------------------------
total drift: 0.006360 -0.013654 0.009884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3317769781 eV
energy without entropy= -91.3458801756 energy(sigma->0) = -91.33647804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.231 2.988 0.004 4.224
3 1.235 2.979 0.005 4.219
4 1.239 2.967 0.005 4.211
5 0.672 0.956 0.308 1.936
6 0.670 0.951 0.308 1.928
7 0.673 0.958 0.305 1.935
8 0.672 0.956 0.308 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 148.890
User time (sec): 148.162
System time (sec): 0.728
Elapsed time (sec): 149.047
Maximum memory used (kb): 885704.
Average memory used (kb): N/A
Minor page faults: 159153
Major page faults: 0
Voluntary context switches: 2174