./iterations/neb0_image02_iter287_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 09:54:01
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 0.454 0.268 0.484- 6 1.63 5 1.64
2 0.540 0.494 0.366- 6 1.64 8 1.64
3 0.311 0.359 0.695- 5 1.64 7 1.65
4 0.252 0.613 0.611- 18 0.97 7 1.66
5 0.325 0.242 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.347 0.112 0.651- 5 1.49
10 0.203 0.238 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.681 0.372 0.539- 6 1.49
13 0.095 0.483 0.756- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.437 0.720 0.317- 8 1.48
16 0.672 0.688 0.258- 8 1.49
17 0.605 0.708 0.492- 8 1.50
18 0.341 0.648 0.595- 4 0.97
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)
0.454048390 0.268413350 0.483696200
0.539547750 0.493750070 0.365546020
0.311343590 0.359462460 0.695020170
0.252464040 0.613304480 0.610615820
0.324998470 0.241693660 0.581089260
0.584748170 0.348672300 0.427853910
0.240349160 0.502881460 0.733852070
0.565180020 0.655992690 0.357377490
0.347456410 0.112118370 0.650656000
0.203286260 0.238171790 0.495099870
0.644196110 0.267673820 0.318708080
0.681450940 0.371774560 0.539175410
0.094789870 0.483057870 0.755772690
0.311227920 0.552353450 0.854702920
0.437194630 0.719602040 0.317166590
0.671774820 0.687584620 0.257887390
0.604923240 0.707540250 0.492212170
0.341106720 0.648471050 0.594625560
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)
0.45404839 0.26841335 0.48369620
0.53954775 0.49375007 0.36554602
0.31134359 0.35946246 0.69502017
0.25246404 0.61330448 0.61061582
0.32499847 0.24169366 0.58108926
0.58474817 0.34867230 0.42785391
0.24034916 0.50288146 0.73385207
0.56518002 0.65599269 0.35737749
0.34745641 0.11211837 0.65065600
0.20328626 0.23817179 0.49509987
0.64419611 0.26767382 0.31870808
0.68145094 0.37177456 0.53917541
0.09478987 0.48305787 0.75577269
0.31122792 0.55235345 0.85470292
0.43719463 0.71960204 0.31716659
0.67177482 0.68758462 0.25788739
0.60492324 0.70754025 0.49221217
0.34110672 0.64847105 0.59462556
position of ions in cartesian coordinates (Angst):
4.54048390 2.68413350 4.83696200
5.39547750 4.93750070 3.65546020
3.11343590 3.59462460 6.95020170
2.52464040 6.13304480 6.10615820
3.24998470 2.41693660 5.81089260
5.84748170 3.48672300 4.27853910
2.40349160 5.02881460 7.33852070
5.65180020 6.55992690 3.57377490
3.47456410 1.12118370 6.50656000
2.03286260 2.38171790 4.95099870
6.44196110 2.67673820 3.18708080
6.81450940 3.71774560 5.39175410
0.94789870 4.83057870 7.55772690
3.11227920 5.52353450 8.54702920
4.37194630 7.19602040 3.17166590
6.71774820 6.87584620 2.57887390
6.04923240 7.07540250 4.92212170
3.41106720 6.48471050 5.94625560
--------------------------------------------------------------------------------------------------------
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 4068 (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) : 0.3657464E+03 (-0.1429888E+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 = 827.34221083
-Hartree energ DENC = -2621.69572980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81246907
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01223503
eigenvalues EBANDS = -272.42511804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.74641502 eV
energy without entropy = 365.75865005 energy(sigma->0) = 365.75049336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3641988E+03 (-0.3523977E+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 = 827.34221083
-Hartree energ DENC = -2621.69572980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81246907
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145457
eigenvalues EBANDS = -636.63760740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.54761526 eV
energy without entropy = 1.54616069 energy(sigma->0) = 1.54713040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9716783E+02 (-0.9683366E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2621.69572980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81246907
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02230368
eigenvalues EBANDS = -733.82628171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62020994 eV
energy without entropy = -95.64251362 energy(sigma->0) = -95.62764450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4641906E+01 (-0.4631175E+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 = 827.34221083
-Hartree energ DENC = -2621.69572980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81246907
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02791156
eigenvalues EBANDS = -738.47379535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26211570 eV
energy without entropy = -100.29002727 energy(sigma->0) = -100.27141956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9191067E-01 (-0.9187384E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6719042 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2621.69572980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81246907
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02758656
eigenvalues EBANDS = -738.56538102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35402637 eV
energy without entropy = -100.38161293 energy(sigma->0) = -100.36322189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8681787E+01 (-0.3095341E+01)
number of electron 49.9999962 magnetization
augmentation part 2.1093865 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2724.95431453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60508183
PAW double counting = 3106.30881359 -3044.72377598
entropy T*S EENTRO = 0.02828788
eigenvalues EBANDS = -631.91369431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67223951 eV
energy without entropy = -91.70052739 energy(sigma->0) = -91.68166880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8229151E+00 (-0.1816905E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0211787 magnetization
Broyden mixing:
rms(total) = 0.48492E+00 rms(broyden)= 0.48485E+00
rms(prec ) = 0.59035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1414 1.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2751.33258433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71552531
PAW double counting = 4739.47668070 -4678.00232149
entropy T*S EENTRO = 0.02674122
eigenvalues EBANDS = -606.71072787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84932443 eV
energy without entropy = -90.87606565 energy(sigma->0) = -90.85823817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3788604E+00 (-0.5489113E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0436271 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.22890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1931 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2766.13696126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95315751
PAW double counting = 5451.67813127 -5390.20349957
entropy T*S EENTRO = 0.02391490
eigenvalues EBANDS = -592.76256886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47046400 eV
energy without entropy = -90.49437890 energy(sigma->0) = -90.47843563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8318911E-01 (-0.1326473E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0476694 magnetization
Broyden mixing:
rms(total) = 0.42717E-01 rms(broyden)= 0.42694E-01
rms(prec ) = 0.83228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.3950 1.1132 1.1132 1.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2781.79104954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97803573
PAW double counting = 5756.37831117 -5694.95691385
entropy T*S EENTRO = 0.02277905
eigenvalues EBANDS = -577.99579948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38727489 eV
energy without entropy = -90.41005395 energy(sigma->0) = -90.39486791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3744144E-02 (-0.4795239E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0371327 magnetization
Broyden mixing:
rms(total) = 0.33126E-01 rms(broyden)= 0.33110E-01
rms(prec ) = 0.54990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
2.1877 2.1877 0.9423 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2790.03858201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34101738
PAW double counting = 5796.16614904 -5734.76048368
entropy T*S EENTRO = 0.02174458
eigenvalues EBANDS = -570.09073807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38353075 eV
energy without entropy = -90.40527533 energy(sigma->0) = -90.39077894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4511705E-02 (-0.1066321E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0423478 magnetization
Broyden mixing:
rms(total) = 0.11698E-01 rms(broyden)= 0.11691E-01
rms(prec ) = 0.31131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.6442 2.0935 1.0443 1.1006 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2790.40981334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25340495
PAW double counting = 5735.17813054 -5673.73415119
entropy T*S EENTRO = 0.02175025
eigenvalues EBANDS = -569.67472567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38804245 eV
energy without entropy = -90.40979270 energy(sigma->0) = -90.39529254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2344174E-02 (-0.5605046E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0434190 magnetization
Broyden mixing:
rms(total) = 0.12972E-01 rms(broyden)= 0.12968E-01
rms(prec ) = 0.23521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.6340 2.6340 1.1594 1.1594 0.9609 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2793.27106751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35794936
PAW double counting = 5745.84219247 -5684.39413083
entropy T*S EENTRO = 0.02134647
eigenvalues EBANDS = -566.92403861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39038663 eV
energy without entropy = -90.41173310 energy(sigma->0) = -90.39750212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.2761939E-02 (-0.2070030E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0415223 magnetization
Broyden mixing:
rms(total) = 0.83211E-02 rms(broyden)= 0.83183E-02
rms(prec ) = 0.15014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
3.1324 2.5141 2.1025 0.9473 1.1022 1.1022 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2794.34052805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35793563
PAW double counting = 5731.03523099 -5669.58311146
entropy T*S EENTRO = 0.02095819
eigenvalues EBANDS = -565.86099589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39314857 eV
energy without entropy = -90.41410676 energy(sigma->0) = -90.40013463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3249567E-02 (-0.1481677E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0403575 magnetization
Broyden mixing:
rms(total) = 0.79587E-02 rms(broyden)= 0.79563E-02
rms(prec ) = 0.11091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.2588 2.4498 2.3612 1.1921 1.1921 1.0464 0.9230 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2795.82865413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40049678
PAW double counting = 5741.88292348 -5680.42980440
entropy T*S EENTRO = 0.02066114
eigenvalues EBANDS = -564.41938303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39639813 eV
energy without entropy = -90.41705927 energy(sigma->0) = -90.40328518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1355036E-02 (-0.2992890E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0400261 magnetization
Broyden mixing:
rms(total) = 0.45123E-02 rms(broyden)= 0.45115E-02
rms(prec ) = 0.67091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7531
5.0035 2.6242 2.3371 1.0834 1.0834 1.3279 1.1299 1.1299 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.24382983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40691463
PAW double counting = 5738.79933957 -5677.34737401
entropy T*S EENTRO = 0.02060189
eigenvalues EBANDS = -564.01076744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39775317 eV
energy without entropy = -90.41835506 energy(sigma->0) = -90.40462047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1462549E-02 (-0.8451358E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0417206 magnetization
Broyden mixing:
rms(total) = 0.37051E-02 rms(broyden)= 0.37004E-02
rms(prec ) = 0.50989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
5.8399 2.8476 2.5847 1.7049 1.0643 1.0643 1.1389 1.1389 1.0097 1.0097
0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.14512142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39224607
PAW double counting = 5734.62533441 -5673.17057347
entropy T*S EENTRO = 0.02069716
eigenvalues EBANDS = -564.09916050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39921572 eV
energy without entropy = -90.41991288 energy(sigma->0) = -90.40611477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6405223E-03 (-0.1349889E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0415991 magnetization
Broyden mixing:
rms(total) = 0.28648E-02 rms(broyden)= 0.28646E-02
rms(prec ) = 0.35658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
6.0585 2.8250 2.4236 1.8232 1.0365 1.0365 1.1557 1.1557 0.9598 0.9598
0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.21440828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39250176
PAW double counting = 5736.13668650 -5674.68301749
entropy T*S EENTRO = 0.02069742
eigenvalues EBANDS = -564.02967818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39985624 eV
energy without entropy = -90.42055367 energy(sigma->0) = -90.40675538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.8664892E-04 (-0.2817700E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0415511 magnetization
Broyden mixing:
rms(total) = 0.20472E-02 rms(broyden)= 0.20470E-02
rms(prec ) = 0.26583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
6.7442 3.2821 2.4971 2.0360 1.1643 1.1643 1.1392 1.1392 1.1569 1.1569
1.0083 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.18931576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39065891
PAW double counting = 5736.14579176 -5674.69183756
entropy T*S EENTRO = 0.02066416
eigenvalues EBANDS = -564.05326643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994289 eV
energy without entropy = -90.42060705 energy(sigma->0) = -90.40683094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3103367E-03 (-0.8145264E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0410792 magnetization
Broyden mixing:
rms(total) = 0.12105E-02 rms(broyden)= 0.12095E-02
rms(prec ) = 0.15335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
6.8548 3.6210 2.5024 2.2745 1.0829 1.0829 1.0905 1.0905 1.3027 1.1396
1.1396 0.9214 0.9214 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.22149212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39177564
PAW double counting = 5738.90380427 -5677.45042432
entropy T*S EENTRO = 0.02057390
eigenvalues EBANDS = -564.02185262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40025323 eV
energy without entropy = -90.42082713 energy(sigma->0) = -90.40711119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5653605E-04 (-0.1463945E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0410949 magnetization
Broyden mixing:
rms(total) = 0.72964E-03 rms(broyden)= 0.72939E-03
rms(prec ) = 0.93699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
7.1943 3.8991 2.5281 2.3674 1.5724 0.9837 0.9837 1.0989 1.0989 1.1495
1.1495 0.9083 0.9083 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.20064928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39045751
PAW double counting = 5738.73352464 -5677.27991131
entropy T*S EENTRO = 0.02057784
eigenvalues EBANDS = -564.04167119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40030976 eV
energy without entropy = -90.42088761 energy(sigma->0) = -90.40716904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3354258E-04 (-0.1751863E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0410775 magnetization
Broyden mixing:
rms(total) = 0.60507E-03 rms(broyden)= 0.60443E-03
rms(prec ) = 0.75848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
7.4065 4.1137 2.6420 2.2704 1.7669 1.0460 1.0460 1.1256 1.1256 1.2180
1.2180 1.0333 0.9246 0.9246 0.8677 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.20252793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39074527
PAW double counting = 5738.48193649 -5677.02849453
entropy T*S EENTRO = 0.02059446
eigenvalues EBANDS = -564.03995909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40034331 eV
energy without entropy = -90.42093776 energy(sigma->0) = -90.40720813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2732785E-04 (-0.4178303E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0410633 magnetization
Broyden mixing:
rms(total) = 0.40288E-03 rms(broyden)= 0.40281E-03
rms(prec ) = 0.51183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
7.6358 4.4791 2.6107 2.6107 2.1384 1.4881 1.0059 1.0059 1.1281 1.1281
1.1370 1.1370 1.0318 1.0318 0.8705 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.20567386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39117730
PAW double counting = 5737.96328758 -5676.50990643
entropy T*S EENTRO = 0.02059894
eigenvalues EBANDS = -564.03721618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40037063 eV
energy without entropy = -90.42096957 energy(sigma->0) = -90.40723695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1399725E-04 (-0.3477626E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0411164 magnetization
Broyden mixing:
rms(total) = 0.20357E-03 rms(broyden)= 0.20340E-03
rms(prec ) = 0.25956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.8461 4.7236 2.9409 2.5812 2.1039 1.0430 1.0430 1.4944 1.1625 1.1625
1.1797 1.1797 1.0970 1.0970 0.9089 0.9089 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.19599851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39075480
PAW double counting = 5737.48062093 -5676.02706562
entropy T*S EENTRO = 0.02059584
eigenvalues EBANDS = -564.04665410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40038463 eV
energy without entropy = -90.42098047 energy(sigma->0) = -90.40724991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2217776E-05 (-0.9844942E-07)
number of electron 49.9999961 magnetization
augmentation part 2.0411164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 827.34221083
-Hartree energ DENC = -2796.19410917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39067767
PAW double counting = 5737.56632750 -5676.11272457
entropy T*S EENTRO = 0.02058368
eigenvalues EBANDS = -564.04850398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40038685 eV
energy without entropy = -90.42097053 energy(sigma->0) = -90.40724808
--------------------------------------------------------------------------------------------------------
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 -79.7355 2 -79.7200 3 -79.6389 4 -79.6092 5 -93.1283
6 -93.1431 7 -92.9530 8 -92.8498 9 -39.6638 10 -39.6460
11 -39.6670 12 -39.6808 13 -39.6355 14 -39.5770 15 -39.8121
16 -39.8315 17 -39.8494 18 -44.0010
E-fermi : -5.8333 XC(G=0): -2.6784 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2278 2.00000
2 -24.0348 2.00000
3 -23.6815 2.00000
4 -23.3612 2.00000
5 -14.1536 2.00000
6 -13.3532 2.00000
7 -12.6024 2.00000
8 -11.6099 2.00000
9 -10.5701 2.00000
10 -9.7246 2.00000
11 -9.4874 2.00000
12 -9.2804 2.00000
13 -9.0201 2.00000
14 -8.6784 2.00000
15 -8.4571 2.00000
16 -8.2183 2.00000
17 -7.9981 2.00000
18 -7.7169 2.00000
19 -7.1543 2.00000
20 -6.8515 2.00000
21 -6.7631 2.00000
22 -6.5411 2.00001
23 -6.3543 2.00143
24 -6.1836 2.03271
25 -5.9867 1.96217
26 -0.1331 0.00000
27 0.0959 0.00000
28 0.5155 0.00000
29 0.6061 0.00000
30 0.6881 0.00000
31 1.0860 0.00000
32 1.4042 0.00000
33 1.4731 0.00000
34 1.5747 0.00000
35 1.7185 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0353 2.00000
3 -23.6820 2.00000
4 -23.3617 2.00000
5 -14.1539 2.00000
6 -13.3535 2.00000
7 -12.6029 2.00000
8 -11.6102 2.00000
9 -10.5698 2.00000
10 -9.7243 2.00000
11 -9.4902 2.00000
12 -9.2806 2.00000
13 -9.0196 2.00000
14 -8.6788 2.00000
15 -8.4572 2.00000
16 -8.2179 2.00000
17 -7.9991 2.00000
18 -7.7180 2.00000
19 -7.1569 2.00000
20 -6.8529 2.00000
21 -6.7634 2.00000
22 -6.5421 2.00001
23 -6.3568 2.00135
24 -6.1775 2.03526
25 -5.9927 1.97873
26 -0.0966 0.00000
27 0.1771 0.00000
28 0.5536 0.00000
29 0.6235 0.00000
30 0.7345 0.00000
31 0.8710 0.00000
32 1.2630 0.00000
33 1.4386 0.00000
34 1.6028 0.00000
35 1.7064 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0353 2.00000
3 -23.6821 2.00000
4 -23.3617 2.00000
5 -14.1536 2.00000
6 -13.3535 2.00000
7 -12.6035 2.00000
8 -11.6104 2.00000
9 -10.5679 2.00000
10 -9.7269 2.00000
11 -9.4879 2.00000
12 -9.2814 2.00000
13 -9.0200 2.00000
14 -8.6774 2.00000
15 -8.4578 2.00000
16 -8.2206 2.00000
17 -8.0017 2.00000
18 -7.7157 2.00000
19 -7.1543 2.00000
20 -6.8545 2.00000
21 -6.7656 2.00000
22 -6.5435 2.00001
23 -6.3509 2.00155
24 -6.1850 2.03214
25 -5.9829 1.95124
26 -0.1202 0.00000
27 0.1991 0.00000
28 0.4989 0.00000
29 0.5986 0.00000
30 0.8540 0.00000
31 0.9941 0.00000
32 1.0235 0.00000
33 1.4119 0.00000
34 1.5492 0.00000
35 1.6830 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2283 2.00000
2 -24.0353 2.00000
3 -23.6821 2.00000
4 -23.3617 2.00000
5 -14.1539 2.00000
6 -13.3533 2.00000
7 -12.6030 2.00000
8 -11.6104 2.00000
9 -10.5701 2.00000
10 -9.7252 2.00000
11 -9.4880 2.00000
12 -9.2820 2.00000
13 -9.0190 2.00000
14 -8.6784 2.00000
15 -8.4577 2.00000
16 -8.2195 2.00000
17 -7.9993 2.00000
18 -7.7172 2.00000
19 -7.1557 2.00000
20 -6.8511 2.00000
21 -6.7638 2.00000
22 -6.5417 2.00001
23 -6.3556 2.00139
24 -6.1846 2.03229
25 -5.9872 1.96371
26 -0.1033 0.00000
27 0.1748 0.00000
28 0.4999 0.00000
29 0.5862 0.00000
30 0.7571 0.00000
31 1.0089 0.00000
32 1.1623 0.00000
33 1.4159 0.00000
34 1.5496 0.00000
35 1.6636 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0354 2.00000
3 -23.6820 2.00000
4 -23.3617 2.00000
5 -14.1536 2.00000
6 -13.3534 2.00000
7 -12.6037 2.00000
8 -11.6102 2.00000
9 -10.5673 2.00000
10 -9.7261 2.00000
11 -9.4903 2.00000
12 -9.2812 2.00000
13 -9.0191 2.00000
14 -8.6773 2.00000
15 -8.4576 2.00000
16 -8.2197 2.00000
17 -8.0019 2.00000
18 -7.7160 2.00000
19 -7.1561 2.00000
20 -6.8550 2.00000
21 -6.7649 2.00000
22 -6.5433 2.00001
23 -6.3524 2.00149
24 -6.1784 2.03491
25 -5.9885 1.96744
26 -0.0806 0.00000
27 0.2381 0.00000
28 0.5323 0.00000
29 0.6772 0.00000
30 0.8154 0.00000
31 0.9626 0.00000
32 1.1661 0.00000
33 1.2883 0.00000
34 1.4643 0.00000
35 1.5665 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0353 2.00000
3 -23.6821 2.00000
4 -23.3616 2.00000
5 -14.1537 2.00000
6 -13.3531 2.00000
7 -12.6037 2.00000
8 -11.6106 2.00000
9 -10.5674 2.00000
10 -9.7272 2.00000
11 -9.4879 2.00000
12 -9.2826 2.00000
13 -9.0185 2.00000
14 -8.6766 2.00000
15 -8.4581 2.00000
16 -8.2213 2.00000
17 -8.0023 2.00000
18 -7.7153 2.00000
19 -7.1549 2.00000
20 -6.8531 2.00000
21 -6.7654 2.00000
22 -6.5434 2.00001
23 -6.3513 2.00153
24 -6.1855 2.03194
25 -5.9827 1.95066
26 -0.0993 0.00000
27 0.2352 0.00000
28 0.5628 0.00000
29 0.6279 0.00000
30 0.8064 0.00000
31 0.9691 0.00000
32 1.1112 0.00000
33 1.2665 0.00000
34 1.4803 0.00000
35 1.6579 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -24.0352 2.00000
3 -23.6820 2.00000
4 -23.3617 2.00000
5 -14.1540 2.00000
6 -13.3533 2.00000
7 -12.6031 2.00000
8 -11.6103 2.00000
9 -10.5695 2.00000
10 -9.7244 2.00000
11 -9.4902 2.00000
12 -9.2817 2.00000
13 -9.0182 2.00000
14 -8.6780 2.00000
15 -8.4575 2.00000
16 -8.2187 2.00000
17 -7.9994 2.00000
18 -7.7173 2.00000
19 -7.1577 2.00000
20 -6.8516 2.00000
21 -6.7634 2.00000
22 -6.5419 2.00001
23 -6.3573 2.00133
24 -6.1775 2.03526
25 -5.9929 1.97917
26 -0.0758 0.00000
27 0.2249 0.00000
28 0.5891 0.00000
29 0.6283 0.00000
30 0.7755 0.00000
31 0.9907 0.00000
32 1.2132 0.00000
33 1.3026 0.00000
34 1.4189 0.00000
35 1.6168 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2277 2.00000
2 -24.0350 2.00000
3 -23.6817 2.00000
4 -23.3612 2.00000
5 -14.1536 2.00000
6 -13.3529 2.00000
7 -12.6036 2.00000
8 -11.6099 2.00000
9 -10.5667 2.00000
10 -9.7261 2.00000
11 -9.4901 2.00000
12 -9.2820 2.00000
13 -9.0173 2.00000
14 -8.6760 2.00000
15 -8.4574 2.00000
16 -8.2200 2.00000
17 -8.0022 2.00000
18 -7.7149 2.00000
19 -7.1563 2.00000
20 -6.8533 2.00000
21 -6.7644 2.00000
22 -6.5428 2.00001
23 -6.3525 2.00149
24 -6.1779 2.03510
25 -5.9879 1.96565
26 -0.0539 0.00000
27 0.2693 0.00000
28 0.5127 0.00000
29 0.6855 0.00000
30 0.9169 0.00000
31 1.0716 0.00000
32 1.1224 0.00000
33 1.3100 0.00000
34 1.3558 0.00000
35 1.5214 0.00000
--------------------------------------------------------------------------------------------------------
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
13.690 -16.774 -0.027 -0.020 -0.002 0.034 0.025 0.003
-16.774 20.584 0.034 0.025 0.003 -0.043 -0.032 -0.003
-0.027 0.034 -10.254 0.024 -0.048 12.667 -0.033 0.064
-0.020 0.025 0.024 -10.270 0.068 -0.033 12.688 -0.091
-0.002 0.003 -0.048 0.068 -10.344 0.064 -0.091 12.787
0.034 -0.043 12.667 -0.033 0.064 -15.567 0.044 -0.086
0.025 -0.032 -0.033 12.688 -0.091 0.044 -15.596 0.123
0.003 -0.003 0.064 -0.091 12.787 -0.086 0.123 -15.729
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.067 0.007 0.038 0.027 0.003
0.584 0.140 0.087 0.064 0.006 0.016 0.013 0.001
0.094 0.087 2.276 -0.049 0.098 0.280 -0.033 0.066
0.067 0.064 -0.049 2.316 -0.140 -0.033 0.303 -0.094
0.007 0.006 0.098 -0.140 2.457 0.066 -0.094 0.402
0.038 0.016 0.280 -0.033 0.066 0.039 -0.010 0.019
0.027 0.013 -0.033 0.303 -0.094 -0.010 0.046 -0.026
0.003 0.001 0.066 -0.094 0.402 0.019 -0.026 0.075
------------------------ 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 28.25358 820.52006 -21.43350 9.39099 -149.18672 -606.93819
Hartree 756.28576 1283.67109 756.24224 -22.62967 -85.04942 -425.65245
E(xc) -204.14524 -203.63155 -204.38985 0.13817 -0.17245 -0.35770
Local -1357.50115 -2664.63801 -1327.23626 23.01828 226.12967 1015.65926
n-local 17.04274 16.32829 16.40689 0.38648 -0.26315 -0.46609
augment 6.79243 6.88341 8.02595 -0.58662 0.40950 0.70951
Kinetic 742.95390 730.69321 761.77459 -9.73753 8.05705 16.91774
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7849253 -2.6404519 -3.0768923 -0.0198943 -0.0755138 -0.1279023
in kB -4.4619441 -4.2304722 -4.9297270 -0.0318742 -0.1209865 -0.2049222
external PRESSURE = -4.5407145 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
-----------------------------------------------------------------------------------------------
-.265E+02 0.150E+03 0.622E+02 0.256E+02 -.161E+03 -.704E+02 0.828E+00 0.110E+02 0.821E+01 0.655E-04 0.333E-03 0.547E-03
-.216E+02 -.436E+02 0.121E+03 0.745E+01 0.395E+02 -.132E+03 0.142E+02 0.394E+01 0.109E+02 0.556E-04 0.117E-03 0.196E-03
0.135E+02 0.703E+02 -.156E+03 -.231E+01 -.749E+02 0.170E+03 -.112E+02 0.443E+01 -.149E+02 -.230E-04 0.990E-04 0.353E-03
0.112E+03 -.157E+03 0.468E+02 -.147E+03 0.164E+03 -.638E+02 0.347E+02 -.682E+01 0.172E+02 -.174E-03 0.313E-03 0.472E-03
0.921E+02 0.146E+03 -.190E+01 -.946E+02 -.149E+03 0.163E+01 0.251E+01 0.273E+01 0.281E+00 -.393E-03 -.948E-06 0.671E-03
-.154E+03 0.665E+02 0.263E+02 0.158E+03 -.675E+02 -.262E+02 -.379E+01 0.116E+01 -.140E+00 0.475E-03 0.202E-03 0.118E-04
0.867E+02 -.439E+02 -.142E+03 -.878E+02 0.456E+02 0.144E+03 0.114E+01 -.160E+01 -.231E+01 -.190E-04 0.190E-03 0.110E-03
-.465E+02 -.142E+03 0.431E+02 0.465E+02 0.145E+03 -.431E+02 -.617E-01 -.304E+01 0.283E-01 -.103E-03 0.232E-03 0.673E-04
0.125E+01 0.455E+02 -.220E+02 -.788E+00 -.483E+02 0.235E+02 -.483E+00 0.277E+01 -.149E+01 -.426E-04 -.488E-04 0.804E-04
0.438E+02 0.177E+02 0.256E+02 -.463E+02 -.177E+02 -.274E+02 0.257E+01 0.785E-01 0.184E+01 -.339E-04 -.851E-07 0.830E-04
-.295E+02 0.291E+02 0.346E+02 0.308E+02 -.309E+02 -.369E+02 -.128E+01 0.175E+01 0.237E+01 0.143E-04 0.342E-05 -.459E-05
-.428E+02 0.177E+01 -.284E+02 0.448E+02 -.130E+01 0.307E+02 -.203E+01 -.473E+00 -.233E+01 0.173E-04 0.215E-04 0.460E-04
0.476E+02 0.102E+01 -.196E+02 -.507E+02 -.141E+01 0.200E+02 0.314E+01 0.422E+00 -.479E+00 0.132E-05 0.300E-04 0.332E-04
-.106E+02 -.188E+02 -.448E+02 0.121E+02 0.199E+02 0.474E+02 -.151E+01 -.106E+01 -.259E+01 -.150E-04 0.377E-04 -.534E-05
0.243E+02 -.290E+02 0.204E+02 -.271E+02 0.304E+02 -.213E+02 0.274E+01 -.134E+01 0.868E+00 0.202E-04 0.966E-05 0.237E-04
-.295E+02 -.193E+02 0.282E+02 0.318E+02 0.200E+02 -.302E+02 -.222E+01 -.662E+00 0.209E+01 -.354E-04 0.216E-04 -.139E-04
-.202E+02 -.277E+02 -.256E+02 0.211E+02 0.288E+02 0.284E+02 -.840E+00 -.106E+01 -.273E+01 -.547E-04 0.784E-05 0.201E-04
-.712E+02 -.550E+02 0.126E+02 0.789E+02 0.583E+02 -.142E+02 -.759E+01 -.320E+01 0.158E+01 -.111E-03 0.687E-05 0.915E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.902E+01 -.184E+02 0.000E+00 -.199E-12 -.888E-14 0.309E+02 0.900E+01 0.184E+02 -.355E-03 0.158E-02 0.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54048 2.68413 4.83696 -0.018807 -0.034106 0.011391
5.39548 4.93750 3.65546 0.035717 -0.120511 0.013661
3.11344 3.59462 6.95020 0.017651 -0.154845 -0.057946
2.52464 6.13304 6.10616 -0.201382 -0.173736 0.124376
3.24998 2.41694 5.81089 0.010258 0.040789 0.012320
5.84748 3.48672 4.27854 0.038557 0.078563 -0.049223
2.40349 5.02881 7.33852 0.000241 0.076396 -0.055572
5.65180 6.55993 3.57377 0.007408 0.002254 0.001709
3.47456 1.12118 6.50656 -0.020631 0.034455 0.019333
2.03286 2.38172 4.95100 0.001803 0.003728 0.032537
6.44196 2.67674 3.18708 0.013271 -0.035891 -0.010097
6.81451 3.71775 5.39175 -0.018300 -0.010665 0.009680
0.94790 4.83058 7.55773 0.005684 0.030449 -0.030774
3.11228 5.52353 8.54703 0.003781 -0.013317 0.068562
4.37195 7.19602 3.17167 -0.065925 0.076124 -0.038342
6.71775 6.87585 2.57887 0.000849 0.008846 0.029452
6.04923 7.07540 4.92212 0.018383 0.018223 -0.000548
3.41107 6.48471 5.94626 0.171443 0.173246 -0.080519
-----------------------------------------------------------------------------------
total drift: -0.022479 -0.013443 0.001584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4003868493 eV
energy without entropy= -90.4209705317 energy(sigma->0) = -90.40724808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.234 2.976 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.247 2.941 0.011 4.200
5 0.670 0.955 0.307 1.933
6 0.669 0.960 0.312 1.941
7 0.676 0.962 0.297 1.935
8 0.687 0.982 0.206 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
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): 162.054
User time (sec): 161.134
System time (sec): 0.920
Elapsed time (sec): 162.231
Maximum memory used (kb): 893760.
Average memory used (kb): N/A
Minor page faults: 178356
Major page faults: 0
Voluntary context switches: 2985