iterations/neb0_image08_iter49_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 22:45:33
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 0.471 0.215 0.487- 6 1.64 5 1.65
2 0.555 0.458 0.401- 8 1.64 6 1.64
3 0.333 0.355 0.673- 5 1.65 7 1.65
4 0.365 0.589 0.543- 8 1.65 7 1.66
5 0.334 0.221 0.578- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.675- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.104 0.669- 5 1.48
10 0.216 0.223 0.486- 5 1.49
11 0.662 0.241 0.325- 6 1.48
12 0.698 0.320 0.557- 6 1.49
13 0.150 0.537 0.668- 7 1.49
14 0.353 0.574 0.800- 7 1.49
15 0.333 0.834 0.415- 18 0.75
16 0.479 0.682 0.329- 8 1.48
17 0.605 0.672 0.540- 8 1.49
18 0.320 0.820 0.488- 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)
0.471422310 0.215113580 0.487325150
0.555182250 0.458075570 0.400909000
0.332586380 0.354985720 0.673473940
0.365395630 0.588993720 0.542578920
0.333965300 0.221086950 0.577837260
0.601187250 0.306175030 0.443684670
0.296941170 0.516139490 0.674765040
0.503813600 0.604721210 0.453662900
0.333582630 0.104321850 0.669246210
0.216092870 0.223392900 0.486077780
0.662146450 0.241346750 0.324919910
0.697795320 0.319737230 0.556676880
0.149613030 0.536861760 0.667896630
0.352590620 0.573670310 0.800233310
0.332978280 0.834474340 0.415327530
0.479157030 0.681600810 0.329040010
0.605304150 0.671755180 0.539713310
0.320331870 0.820065560 0.487689540
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)
0.47142231 0.21511358 0.48732515
0.55518225 0.45807557 0.40090900
0.33258638 0.35498572 0.67347394
0.36539563 0.58899372 0.54257892
0.33396530 0.22108695 0.57783726
0.60118725 0.30617503 0.44368467
0.29694117 0.51613949 0.67476504
0.50381360 0.60472121 0.45366290
0.33358263 0.10432185 0.66924621
0.21609287 0.22339290 0.48607778
0.66214645 0.24134675 0.32491991
0.69779532 0.31973723 0.55667688
0.14961303 0.53686176 0.66789663
0.35259062 0.57367031 0.80023331
0.33297828 0.83447434 0.41532753
0.47915703 0.68160081 0.32904001
0.60530415 0.67175518 0.53971331
0.32033187 0.82006556 0.48768954
position of ions in cartesian coordinates (Angst):
4.71422310 2.15113580 4.87325150
5.55182250 4.58075570 4.00909000
3.32586380 3.54985720 6.73473940
3.65395630 5.88993720 5.42578920
3.33965300 2.21086950 5.77837260
6.01187250 3.06175030 4.43684670
2.96941170 5.16139490 6.74765040
5.03813600 6.04721210 4.53662900
3.33582630 1.04321850 6.69246210
2.16092870 2.23392900 4.86077780
6.62146450 2.41346750 3.24919910
6.97795320 3.19737230 5.56676880
1.49613030 5.36861760 6.67896630
3.52590620 5.73670310 8.00233310
3.32978280 8.34474340 4.15327530
4.79157030 6.81600810 3.29040010
6.05304150 6.71755180 5.39713310
3.20331870 8.20065560 4.87689540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752117E+03 (-0.1427509E+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 = 1093.77432336
-Hartree energ DENC = -2885.95166102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16152479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00615721
eigenvalues EBANDS = -265.50350560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.21165672 eV
energy without entropy = 375.20549951 energy(sigma->0) = 375.20960432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715173E+03 (-0.3578208E+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 = 1093.77432336
-Hartree energ DENC = -2885.95166102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16152479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00544902
eigenvalues EBANDS = -637.02007289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69438125 eV
energy without entropy = 3.68893223 energy(sigma->0) = 3.69256491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003880E+03 (-0.1000538E+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 = 1093.77432336
-Hartree energ DENC = -2885.95166102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16152479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528109
eigenvalues EBANDS = -737.41795258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69366637 eV
energy without entropy = -96.70894746 energy(sigma->0) = -96.69876007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4349169E+01 (-0.4339131E+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 = 1093.77432336
-Hartree energ DENC = -2885.95166102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16152479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02038950
eigenvalues EBANDS = -741.77223025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04283564 eV
energy without entropy = -101.06322513 energy(sigma->0) = -101.04963214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8547040E-01 (-0.8543242E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6928904 magnetization
Broyden mixing:
rms(total) = 0.22585E+01 rms(broyden)= 0.22576E+01
rms(prec ) = 0.27615E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -2885.95166102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16152479
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997783
eigenvalues EBANDS = -741.85728898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12830604 eV
energy without entropy = -101.14828387 energy(sigma->0) = -101.13496531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8586049E+01 (-0.3078360E+01)
number of electron 49.9999935 magnetization
augmentation part 2.1234118 magnetization
Broyden mixing:
rms(total) = 0.11843E+01 rms(broyden)= 0.11839E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -2987.46509510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94495701
PAW double counting = 3141.69108924 -3080.06566238
entropy T*S EENTRO = 0.01827448
eigenvalues EBANDS = -637.07529440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54225659 eV
energy without entropy = -92.56053108 energy(sigma->0) = -92.54834809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8611400E+00 (-0.1670893E+00)
number of electron 49.9999936 magnetization
augmentation part 2.0383432 magnetization
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48022E+00
rms(prec ) = 0.58528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1106 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3013.61042312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08562005
PAW double counting = 4832.18319308 -4770.67381815
entropy T*S EENTRO = 0.01585716
eigenvalues EBANDS = -612.09102013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68111655 eV
energy without entropy = -91.69697371 energy(sigma->0) = -91.68640227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3795629E+00 (-0.5626564E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0578938 magnetization
Broyden mixing:
rms(total) = 0.16251E+00 rms(broyden)= 0.16249E+00
rms(prec ) = 0.22269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1870 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3029.43467117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38568794
PAW double counting = 5592.63279610 -5531.13119662
entropy T*S EENTRO = 0.01441839
eigenvalues EBANDS = -597.17806288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30155369 eV
energy without entropy = -91.31597208 energy(sigma->0) = -91.30635982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8412127E-01 (-0.1279321E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0594717 magnetization
Broyden mixing:
rms(total) = 0.42770E-01 rms(broyden)= 0.42747E-01
rms(prec ) = 0.86954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
2.4773 1.0924 1.0924 1.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3045.34287616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38250146
PAW double counting = 5887.54065127 -5826.09248436
entropy T*S EENTRO = 0.01430161
eigenvalues EBANDS = -582.12900080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21743242 eV
energy without entropy = -91.23173402 energy(sigma->0) = -91.22219962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9750678E-02 (-0.4747345E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0488733 magnetization
Broyden mixing:
rms(total) = 0.30903E-01 rms(broyden)= 0.30890E-01
rms(prec ) = 0.53941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
2.5253 2.5253 0.9559 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3055.71612868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78931546
PAW double counting = 5901.58530537 -5840.15162526
entropy T*S EENTRO = 0.01455932
eigenvalues EBANDS = -572.13858250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20768174 eV
energy without entropy = -91.22224106 energy(sigma->0) = -91.21253485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5301964E-02 (-0.1627251E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0576752 magnetization
Broyden mixing:
rms(total) = 0.18503E-01 rms(broyden)= 0.18494E-01
rms(prec ) = 0.32386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
2.7983 1.9970 1.9970 0.9367 1.1384 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3056.79670190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66605711
PAW double counting = 5803.27141520 -5741.78545042
entropy T*S EENTRO = 0.01448591
eigenvalues EBANDS = -570.99226416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21298371 eV
energy without entropy = -91.22746962 energy(sigma->0) = -91.21781234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2359799E-02 (-0.2911996E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0575999 magnetization
Broyden mixing:
rms(total) = 0.13156E-01 rms(broyden)= 0.13155E-01
rms(prec ) = 0.21243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
3.7782 2.5858 2.0173 0.9544 1.0736 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3059.67923422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77127512
PAW double counting = 5830.23105290 -5768.74513346
entropy T*S EENTRO = 0.01443666
eigenvalues EBANDS = -568.21721507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21534351 eV
energy without entropy = -91.22978016 energy(sigma->0) = -91.22015572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4220527E-02 (-0.3291504E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0528888 magnetization
Broyden mixing:
rms(total) = 0.59565E-02 rms(broyden)= 0.59481E-02
rms(prec ) = 0.98881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
4.1545 2.3754 2.3754 0.9668 1.1507 1.1507 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3061.73827980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81273946
PAW double counting = 5841.61341811 -5780.13298342
entropy T*S EENTRO = 0.01448269
eigenvalues EBANDS = -566.19841562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21956403 eV
energy without entropy = -91.23404672 energy(sigma->0) = -91.22439159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2593308E-02 (-0.5020798E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0536939 magnetization
Broyden mixing:
rms(total) = 0.30671E-02 rms(broyden)= 0.30661E-02
rms(prec ) = 0.55999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
5.8365 2.7588 2.4601 1.6713 0.9201 1.0811 1.0811 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.04313594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81029852
PAW double counting = 5842.82097331 -5781.33842892
entropy T*S EENTRO = 0.01450867
eigenvalues EBANDS = -565.89584752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22215734 eV
energy without entropy = -91.23666601 energy(sigma->0) = -91.22699356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2391139E-02 (-0.2658647E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0538009 magnetization
Broyden mixing:
rms(total) = 0.24759E-02 rms(broyden)= 0.24755E-02
rms(prec ) = 0.36532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
6.1235 2.7604 2.3137 1.9089 0.9380 0.9380 1.0891 1.0891 1.0833 1.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.29348762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80971129
PAW double counting = 5842.56269539 -5781.08186343
entropy T*S EENTRO = 0.01451436
eigenvalues EBANDS = -565.64559302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22454848 eV
energy without entropy = -91.23906284 energy(sigma->0) = -91.22938660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8066936E-03 (-0.9563790E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0544429 magnetization
Broyden mixing:
rms(total) = 0.88928E-03 rms(broyden)= 0.88801E-03
rms(prec ) = 0.18308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
7.0412 3.4193 2.6001 2.0828 1.5551 1.0807 1.0807 1.1175 1.1175 0.9274
0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.14762087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79838739
PAW double counting = 5836.81767009 -5775.33472387
entropy T*S EENTRO = 0.01449807
eigenvalues EBANDS = -565.78304053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22535517 eV
energy without entropy = -91.23985325 energy(sigma->0) = -91.23018786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.7029859E-03 (-0.7141939E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0544701 magnetization
Broyden mixing:
rms(total) = 0.11598E-02 rms(broyden)= 0.11596E-02
rms(prec ) = 0.14708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.2271 3.6603 2.5596 2.2316 1.7765 1.0657 1.0657 1.1096 1.1096 0.9016
0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.12256062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79660097
PAW double counting = 5836.99349924 -5775.51062942
entropy T*S EENTRO = 0.01449413
eigenvalues EBANDS = -565.80693701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22605816 eV
energy without entropy = -91.24055228 energy(sigma->0) = -91.23088953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1309825E-03 (-0.9040980E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0543737 magnetization
Broyden mixing:
rms(total) = 0.61201E-03 rms(broyden)= 0.61197E-03
rms(prec ) = 0.79199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1938
7.7895 4.5569 2.8681 2.5537 1.8307 1.5240 1.1047 1.1047 1.1575 1.1575
0.9596 0.9596 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.11556203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79669895
PAW double counting = 5837.23834207 -5775.75565100
entropy T*S EENTRO = 0.01450158
eigenvalues EBANDS = -565.81399326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22618914 eV
energy without entropy = -91.24069072 energy(sigma->0) = -91.23102300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.9816425E-04 (-0.2733075E-05)
number of electron 49.9999935 magnetization
augmentation part 2.0540935 magnetization
Broyden mixing:
rms(total) = 0.51354E-03 rms(broyden)= 0.51300E-03
rms(prec ) = 0.65576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0682
7.7490 4.5921 2.7922 2.5056 1.6675 1.6675 1.1028 1.1028 1.1602 1.1602
0.9615 0.9615 0.9181 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.13145898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79815772
PAW double counting = 5838.15564545 -5776.67335822
entropy T*S EENTRO = 0.01451004
eigenvalues EBANDS = -565.79925786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22628731 eV
energy without entropy = -91.24079734 energy(sigma->0) = -91.23112398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1171700E-05 (-0.1757635E-06)
number of electron 49.9999935 magnetization
augmentation part 2.0540935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.77432336
-Hartree energ DENC = -3062.12657357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79783049
PAW double counting = 5838.14786520 -5776.66549308
entropy T*S EENTRO = 0.01450654
eigenvalues EBANDS = -565.80389861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22628848 eV
energy without entropy = -91.24079502 energy(sigma->0) = -91.23112399
--------------------------------------------------------------------------------------------------------
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 -79.6917 2 -79.6791 3 -79.7415 4 -79.6761 5 -93.1534
6 -93.1175 7 -93.2256 8 -93.1291 9 -39.6810 10 -39.6945
11 -39.6789 12 -39.6395 13 -39.7604 14 -39.7450 15 -40.3410
16 -39.6375 17 -39.6858 18 -40.3662
E-fermi : -5.7422 XC(G=0): -2.5792 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3026 2.00000
2 -23.7854 2.00000
3 -23.7536 2.00000
4 -23.2171 2.00000
5 -14.2300 2.00000
6 -13.0225 2.00000
7 -12.9887 2.00000
8 -11.0002 2.00000
9 -10.3548 2.00000
10 -9.7536 2.00000
11 -9.5389 2.00000
12 -9.2442 2.00000
13 -9.1605 2.00000
14 -8.8901 2.00000
15 -8.6659 2.00000
16 -8.4607 2.00000
17 -8.0567 2.00000
18 -7.6923 2.00000
19 -7.5894 2.00000
20 -7.1309 2.00000
21 -6.9314 2.00000
22 -6.7716 2.00000
23 -6.2517 2.00187
24 -6.1885 2.00706
25 -5.9062 1.98998
26 0.1839 0.00000
27 0.4065 0.00000
28 0.4370 0.00000
29 0.6111 0.00000
30 0.7643 0.00000
31 1.2899 0.00000
32 1.4042 0.00000
33 1.4829 0.00000
34 1.5339 0.00000
35 1.7770 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3030 2.00000
2 -23.7859 2.00000
3 -23.7540 2.00000
4 -23.2177 2.00000
5 -14.2302 2.00000
6 -13.0227 2.00000
7 -12.9892 2.00000
8 -11.0008 2.00000
9 -10.3534 2.00000
10 -9.7551 2.00000
11 -9.5393 2.00000
12 -9.2449 2.00000
13 -9.1615 2.00000
14 -8.8902 2.00000
15 -8.6660 2.00000
16 -8.4613 2.00000
17 -8.0572 2.00000
18 -7.6932 2.00000
19 -7.5904 2.00000
20 -7.1322 2.00000
21 -6.9326 2.00000
22 -6.7727 2.00000
23 -6.2477 2.00204
24 -6.1892 2.00696
25 -5.9128 2.00466
26 0.3145 0.00000
27 0.3553 0.00000
28 0.5632 0.00000
29 0.6602 0.00000
30 0.7296 0.00000
31 0.9363 0.00000
32 1.3703 0.00000
33 1.4290 0.00000
34 1.6988 0.00000
35 1.7241 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3030 2.00000
2 -23.7858 2.00000
3 -23.7542 2.00000
4 -23.2176 2.00000
5 -14.2294 2.00000
6 -13.0230 2.00000
7 -12.9913 2.00000
8 -10.9985 2.00000
9 -10.3325 2.00000
10 -9.7519 2.00000
11 -9.5796 2.00000
12 -9.2898 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
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
13.679 -16.761 -0.046 -0.023 0.003 0.058 0.028 -0.004
-16.761 20.566 0.058 0.029 -0.004 -0.074 -0.036 0.005
-0.046 0.058 -10.253 0.011 -0.037 12.666 -0.014 0.050
-0.023 0.029 0.011 -10.254 0.061 -0.014 12.667 -0.082
0.003 -0.004 -0.037 0.061 -10.344 0.050 -0.082 12.788
0.058 -0.074 12.666 -0.014 0.050 -15.566 0.019 -0.067
0.028 -0.036 -0.014 12.667 -0.082 0.019 -15.567 0.110
-0.004 0.005 0.050 -0.082 12.788 -0.067 0.110 -15.730
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.160 0.075 -0.011 0.065 0.031 -0.005
0.570 0.140 0.150 0.073 -0.011 0.030 0.014 -0.002
0.160 0.150 2.268 -0.026 0.073 0.282 -0.016 0.051
0.075 0.073 -0.026 2.291 -0.120 -0.016 0.288 -0.084
-0.011 -0.011 0.073 -0.120 2.449 0.051 -0.084 0.408
0.065 0.030 0.282 -0.016 0.051 0.039 -0.005 0.014
0.031 0.014 -0.016 0.288 -0.084 -0.005 0.042 -0.023
-0.005 -0.002 0.051 -0.084 0.408 0.014 -0.023 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 59.02549 1261.86688 -227.12016 -80.17287 -42.00356 -717.36313
Hartree 773.53671 1711.80757 576.76525 -59.79386 -35.37103 -467.93972
E(xc) -204.57695 -203.95761 -204.62734 -0.09728 -0.06170 -0.61011
Local -1413.44304 -3534.81571 -933.66354 138.69632 76.05107 1162.31490
n-local 15.14744 14.48686 15.08661 0.28786 0.67250 0.39163
augment 7.58564 6.95901 7.78441 0.01322 -0.04866 0.76471
Kinetic 751.93197 734.17622 754.35153 0.40756 0.57095 22.83173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2596703 -1.9437355 -3.8901967 -0.6590633 -0.1904337 0.3900178
in kB -5.2225698 -3.1142089 -6.2327850 -1.0559363 -0.3051085 0.6248776
external PRESSURE = -4.8565212 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.195E+03 0.662E+02 0.366E+02 -.213E+03 -.754E+02 -.134E+01 0.188E+02 0.929E+01 -.682E-05 -.274E-02 -.106E-02
-.115E+03 -.412E+02 0.170E+03 0.116E+03 0.422E+02 -.189E+03 -.943E+00 -.106E+01 0.194E+02 -.236E-04 -.388E-03 -.108E-02
0.637E+02 0.599E+02 -.191E+03 -.570E+02 -.651E+02 0.210E+03 -.676E+01 0.544E+01 -.185E+02 0.696E-03 -.748E-03 0.164E-02
0.992E+02 -.152E+03 0.129E+02 -.113E+03 0.163E+03 -.210E+02 0.135E+02 -.108E+02 0.830E+01 -.804E-03 0.730E-03 -.198E-03
0.119E+03 0.140E+03 -.160E+02 -.121E+03 -.142E+03 0.163E+02 0.250E+01 0.207E+01 -.339E+00 0.184E-02 0.337E-03 -.425E-03
-.171E+03 0.749E+02 0.383E+02 0.174E+03 -.754E+02 -.382E+02 -.330E+01 0.628E+00 -.791E-01 -.155E-02 -.189E-02 0.536E-03
0.109E+03 -.843E+02 -.135E+03 -.111E+03 0.857E+02 0.138E+03 0.196E+01 -.142E+01 -.280E+01 0.196E-03 -.863E-03 0.324E-03
-.811E+02 -.151E+03 0.540E+02 0.833E+02 0.154E+03 -.551E+02 -.237E+01 -.271E+01 0.101E+01 -.143E-03 0.672E-03 0.121E-03
0.101E+02 0.411E+02 -.308E+02 -.101E+02 -.437E+02 0.327E+02 -.553E-02 0.252E+01 -.200E+01 0.641E-04 -.185E-03 0.626E-04
0.462E+02 0.150E+02 0.261E+02 -.486E+02 -.150E+02 -.279E+02 0.247E+01 -.399E-01 0.193E+01 -.652E-04 -.560E-04 -.122E-03
-.315E+02 0.245E+02 0.390E+02 0.329E+02 -.259E+02 -.415E+02 -.132E+01 0.141E+01 0.259E+01 0.398E-04 -.258E-03 -.198E-03
-.459E+02 0.587E+01 -.289E+02 0.479E+02 -.569E+01 0.313E+02 -.204E+01 -.305E+00 -.236E+01 0.132E-03 -.753E-04 0.238E-03
0.512E+02 -.135E+02 -.111E+02 -.543E+02 0.140E+02 0.109E+02 0.315E+01 -.448E+00 0.135E+00 -.244E-03 0.183E-04 0.113E-03
-.545E+01 -.235E+02 -.487E+02 0.667E+01 0.247E+02 0.514E+02 -.118E+01 -.123E+01 -.269E+01 0.714E-04 0.104E-03 0.256E-03
0.787E+01 -.187E+02 0.311E+02 -.709E+01 0.199E+02 -.361E+02 -.833E+00 -.962E+00 0.493E+01 0.126E-03 0.131E-03 -.872E-04
-.113E+01 -.316E+02 0.437E+02 0.540E+00 0.333E+02 -.464E+02 0.501E+00 -.164E+01 0.272E+01 0.806E-05 0.281E-03 -.241E-03
-.398E+02 -.321E+02 -.199E+02 0.420E+02 0.335E+02 0.217E+02 -.213E+01 -.144E+01 -.182E+01 0.131E-03 0.225E-03 0.157E-03
0.164E+02 -.166E+02 -.138E+02 -.174E+02 0.157E+02 0.188E+02 0.897E+00 0.102E+01 -.493E+01 0.795E-04 0.839E-04 0.151E-03
-----------------------------------------------------------------------------------------------
-.279E+01 -.984E+01 -.148E+02 -.604E-13 -.160E-13 -.124E-12 0.280E+01 0.984E+01 0.148E+02 0.539E-03 -.461E-02 0.187E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71422 2.15114 4.87325 -0.027541 0.055678 0.072829
5.55182 4.58076 4.00909 0.061987 -0.086016 0.053520
3.32586 3.54986 6.73474 -0.096073 0.230363 0.060572
3.65396 5.88994 5.42579 -0.039115 -0.215039 0.206116
3.33965 2.21087 5.77837 0.040047 -0.078080 0.012733
6.01187 3.06175 4.43685 0.071039 0.047618 -0.050128
2.96941 5.16139 6.74765 0.199607 0.012010 -0.297041
5.03814 6.04721 4.53663 -0.139270 0.009624 -0.066208
3.33583 1.04322 6.69246 -0.033068 -0.071892 -0.036288
2.16093 2.23393 4.86078 0.067363 -0.021377 0.037870
6.62146 2.41347 3.24920 0.006070 -0.003154 0.014583
6.97795 3.19737 5.56677 -0.038429 -0.124433 0.023009
1.49613 5.36862 6.67897 0.047463 -0.017269 -0.071737
3.52591 5.73670 8.00233 0.040557 -0.028331 -0.037866
3.32978 8.34474 4.15328 -0.050273 0.202502 -0.056088
4.79157 6.81601 3.29040 -0.090992 0.010060 0.103998
6.05304 6.71755 5.39713 0.075297 -0.068552 -0.002662
3.20332 8.20066 4.87690 -0.094668 0.146285 0.032789
-----------------------------------------------------------------------------------
total drift: 0.008662 0.002061 0.004460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2262884772 eV
energy without entropy= -91.2407950186 energy(sigma->0) = -91.23112399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.212
2 1.237 2.974 0.005 4.216
3 1.237 2.968 0.005 4.211
4 1.236 2.966 0.005 4.207
5 0.673 0.955 0.303 1.932
6 0.672 0.957 0.305 1.935
7 0.672 0.948 0.296 1.916
8 0.673 0.954 0.303 1.929
9 0.153 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 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 147.669
User time (sec): 146.949
System time (sec): 0.720
Elapsed time (sec): 147.798
Maximum memory used (kb): 884512.
Average memory used (kb): N/A
Minor page faults: 165418
Major page faults: 0
Voluntary context switches: 2513