./iterations/neb0_image05_iter242_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:47:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.256 0.491- 5 1.63 6 1.64
2 0.578 0.504 0.515- 8 1.65 6 1.66
3 0.267 0.365 0.627- 5 1.63 7 1.66
4 0.168 0.604 0.529- 18 0.99 7 1.67
5 0.326 0.229 0.559- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.64 2 1.66
7 0.235 0.524 0.659- 13 1.49 14 1.50 3 1.66 4 1.67
8 0.574 0.658 0.453- 15 1.49 16 1.52 17 1.52 2 1.65
9 0.339 0.125 0.665- 5 1.49
10 0.234 0.182 0.451- 5 1.49
11 0.648 0.340 0.327- 6 1.50
12 0.714 0.291 0.559- 6 1.49
13 0.137 0.529 0.771- 7 1.49
14 0.365 0.592 0.692- 7 1.50
15 0.510 0.747 0.554- 8 1.49
16 0.488 0.652 0.329- 8 1.52
17 0.714 0.708 0.421- 8 1.52
18 0.235 0.621 0.458- 4 0.99
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)
0.471831250 0.256490770 0.491422430
0.578406980 0.504168770 0.514944130
0.266562340 0.364648550 0.626623360
0.167767030 0.603614370 0.528685150
0.325712340 0.229103050 0.559245760
0.607942130 0.346353020 0.471056810
0.235075430 0.524248920 0.659021040
0.574093980 0.657517360 0.453314960
0.338517240 0.124777520 0.665279290
0.233816250 0.181924340 0.451292890
0.647834770 0.339529250 0.326870500
0.714207630 0.290775330 0.559100110
0.136744970 0.529385050 0.771261460
0.364805410 0.592235780 0.691545200
0.509839240 0.746538750 0.554067970
0.488044950 0.652300930 0.328582630
0.713672000 0.708323220 0.420840270
0.235212100 0.620583100 0.457904230
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)
0.47183125 0.25649077 0.49142243
0.57840698 0.50416877 0.51494413
0.26656234 0.36464855 0.62662336
0.16776703 0.60361437 0.52868515
0.32571234 0.22910305 0.55924576
0.60794213 0.34635302 0.47105681
0.23507543 0.52424892 0.65902104
0.57409398 0.65751736 0.45331496
0.33851724 0.12477752 0.66527929
0.23381625 0.18192434 0.45129289
0.64783477 0.33952925 0.32687050
0.71420763 0.29077533 0.55910011
0.13674497 0.52938505 0.77126146
0.36480541 0.59223578 0.69154520
0.50983924 0.74653875 0.55406797
0.48804495 0.65230093 0.32858263
0.71367200 0.70832322 0.42084027
0.23521210 0.62058310 0.45790423
position of ions in cartesian coordinates (Angst):
4.71831250 2.56490770 4.91422430
5.78406980 5.04168770 5.14944130
2.66562340 3.64648550 6.26623360
1.67767030 6.03614370 5.28685150
3.25712340 2.29103050 5.59245760
6.07942130 3.46353020 4.71056810
2.35075430 5.24248920 6.59021040
5.74093980 6.57517360 4.53314960
3.38517240 1.24777520 6.65279290
2.33816250 1.81924340 4.51292890
6.47834770 3.39529250 3.26870500
7.14207630 2.90775330 5.59100110
1.36744970 5.29385050 7.71261460
3.64805410 5.92235780 6.91545200
5.09839240 7.46538750 5.54067970
4.88044950 6.52300930 3.28582630
7.13672000 7.08323220 4.20840270
2.35212100 6.20583100 4.57904230
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658398E+03 (-0.1428534E+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 = 895.50747365
-Hartree energ DENC = -2693.71761184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72334576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00743925
eigenvalues EBANDS = -268.40567022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.83979458 eV
energy without entropy = 365.83235533 energy(sigma->0) = 365.83731483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3619305E+03 (-0.3473582E+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 = 895.50747365
-Hartree energ DENC = -2693.71761184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72334576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00342030
eigenvalues EBANDS = -630.33217420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90927166 eV
energy without entropy = 3.90585136 energy(sigma->0) = 3.90813156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9918636E+02 (-0.9883545E+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 = 895.50747365
-Hartree energ DENC = -2693.71761184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72334576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01746938
eigenvalues EBANDS = -729.53258595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27709102 eV
energy without entropy = -95.29456040 energy(sigma->0) = -95.28291414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4657021E+01 (-0.4644425E+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 = 895.50747365
-Hartree energ DENC = -2693.71761184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72334576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02395232
eigenvalues EBANDS = -734.19608949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93411161 eV
energy without entropy = -99.95806393 energy(sigma->0) = -99.94209572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9170528E-01 (-0.9165676E-01)
number of electron 49.9999921 magnetization
augmentation part 2.6620084 magnetization
Broyden mixing:
rms(total) = 0.21958E+01 rms(broyden)= 0.21947E+01
rms(prec ) = 0.27055E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2693.71761184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72334576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02352524
eigenvalues EBANDS = -734.28736769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02581689 eV
energy without entropy = -100.04934213 energy(sigma->0) = -100.03365864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8491558E+01 (-0.3098113E+01)
number of electron 49.9999933 magnetization
augmentation part 2.0950117 magnetization
Broyden mixing:
rms(total) = 0.11555E+01 rms(broyden)= 0.11551E+01
rms(prec ) = 0.12879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2795.60265828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.42054953
PAW double counting = 3072.54182821 -3010.92018574
entropy T*S EENTRO = 0.03081360
eigenvalues EBANDS = -629.14723071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53425855 eV
energy without entropy = -91.56507214 energy(sigma->0) = -91.54452975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7862092E+00 (-0.1754865E+00)
number of electron 49.9999935 magnetization
augmentation part 2.0122857 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1376 1.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2820.60308472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42540410
PAW double counting = 4629.55054109 -4568.00844670
entropy T*S EENTRO = 0.02627456
eigenvalues EBANDS = -605.28136256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74804938 eV
energy without entropy = -90.77432394 energy(sigma->0) = -90.75680757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3712554E+00 (-0.5377867E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0349741 magnetization
Broyden mixing:
rms(total) = 0.16769E+00 rms(broyden)= 0.16767E+00
rms(prec ) = 0.22882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2003 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2835.44683551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64307495
PAW double counting = 5321.64401345 -5260.10218413
entropy T*S EENTRO = 0.02170398
eigenvalues EBANDS = -591.27919156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37679398 eV
energy without entropy = -90.39849796 energy(sigma->0) = -90.38402864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8665382E-01 (-0.1304116E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0373498 magnetization
Broyden mixing:
rms(total) = 0.42872E-01 rms(broyden)= 0.42849E-01
rms(prec ) = 0.85695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.3825 1.1000 1.1000 1.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2851.37028255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66406518
PAW double counting = 5621.43841181 -5559.95481552
entropy T*S EENTRO = 0.02207387
eigenvalues EBANDS = -576.23221780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29014016 eV
energy without entropy = -90.31221403 energy(sigma->0) = -90.29749812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7016836E-02 (-0.4214614E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0273417 magnetization
Broyden mixing:
rms(total) = 0.31546E-01 rms(broyden)= 0.31525E-01
rms(prec ) = 0.56068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2545 2.2545 0.9540 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2859.72454986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01520247
PAW double counting = 5653.87608623 -5592.40587131
entropy T*S EENTRO = 0.02452618
eigenvalues EBANDS = -568.21114188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28312333 eV
energy without entropy = -90.30764951 energy(sigma->0) = -90.29129872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2937106E-02 (-0.8054818E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0314911 magnetization
Broyden mixing:
rms(total) = 0.13133E-01 rms(broyden)= 0.13120E-01
rms(prec ) = 0.35249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.6172 1.9743 1.0110 1.2446 1.2107 1.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2860.70977713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95199101
PAW double counting = 5596.00317017 -5534.49659592
entropy T*S EENTRO = 0.02667329
eigenvalues EBANDS = -567.20414670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28606043 eV
energy without entropy = -90.31273372 energy(sigma->0) = -90.29495153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1537530E-02 (-0.6529424E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0332045 magnetization
Broyden mixing:
rms(total) = 0.12808E-01 rms(broyden)= 0.12798E-01
rms(prec ) = 0.25034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.6737 2.5070 0.9228 1.1114 1.1114 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2863.43366295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04313979
PAW double counting = 5604.65296702 -5543.14088188
entropy T*S EENTRO = 0.02624311
eigenvalues EBANDS = -564.57802790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28759796 eV
energy without entropy = -90.31384107 energy(sigma->0) = -90.29634566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2129768E-02 (-0.1526009E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0315303 magnetization
Broyden mixing:
rms(total) = 0.85856E-02 rms(broyden)= 0.85840E-02
rms(prec ) = 0.17382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.7135 2.5844 1.1677 1.1677 0.9610 0.9610 1.2430 1.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2864.49429572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04819983
PAW double counting = 5592.45643323 -5530.94189462
entropy T*S EENTRO = 0.02627601
eigenvalues EBANDS = -563.52707131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28972773 eV
energy without entropy = -90.31600374 energy(sigma->0) = -90.29848640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3539061E-02 (-0.1147926E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0309195 magnetization
Broyden mixing:
rms(total) = 0.61526E-02 rms(broyden)= 0.61496E-02
rms(prec ) = 0.11458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
3.4418 2.4340 2.2438 1.0062 1.0062 1.1577 1.1577 0.9898 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2865.63977529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07110449
PAW double counting = 5598.72995437 -5537.21368573
entropy T*S EENTRO = 0.02627346
eigenvalues EBANDS = -562.40976294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29326679 eV
energy without entropy = -90.31954025 energy(sigma->0) = -90.30202461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1971570E-02 (-0.2733875E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0307979 magnetization
Broyden mixing:
rms(total) = 0.39715E-02 rms(broyden)= 0.39678E-02
rms(prec ) = 0.74525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
3.6716 2.6292 2.6292 1.1805 1.1805 1.2276 1.2276 1.0115 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.37763938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08163872
PAW double counting = 5597.55202857 -5536.03507075
entropy T*S EENTRO = 0.02591173
eigenvalues EBANDS = -561.68473209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29523836 eV
energy without entropy = -90.32115009 energy(sigma->0) = -90.30387560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2322309E-02 (-0.1134957E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0316480 magnetization
Broyden mixing:
rms(total) = 0.57772E-02 rms(broyden)= 0.57728E-02
rms(prec ) = 0.78783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
5.1299 2.7222 2.0135 2.0135 1.0402 1.0402 1.1083 1.1083 0.9500 0.7457
0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.61019271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07872677
PAW double counting = 5596.31919491 -5534.80158740
entropy T*S EENTRO = 0.02606108
eigenvalues EBANDS = -561.45238817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29756067 eV
energy without entropy = -90.32362175 energy(sigma->0) = -90.30624770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3906317E-03 (-0.2108899E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0313166 magnetization
Broyden mixing:
rms(total) = 0.30364E-02 rms(broyden)= 0.30349E-02
rms(prec ) = 0.43833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
5.3922 2.7003 2.3046 1.2201 1.2201 1.1701 1.1701 0.9051 0.9051 0.9357
0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.67575530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07459397
PAW double counting = 5594.28083517 -5532.76317807
entropy T*S EENTRO = 0.02622628
eigenvalues EBANDS = -561.38329820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29795130 eV
energy without entropy = -90.32417758 energy(sigma->0) = -90.30669339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2408903E-03 (-0.1035583E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0311042 magnetization
Broyden mixing:
rms(total) = 0.11803E-02 rms(broyden)= 0.11777E-02
rms(prec ) = 0.22806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
6.0889 2.6543 2.5584 1.3372 1.3372 1.1699 1.0832 1.0832 0.8522 1.0174
1.0174 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.74153828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07597117
PAW double counting = 5595.31254493 -5533.79490261
entropy T*S EENTRO = 0.02612956
eigenvalues EBANDS = -561.31902180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29819219 eV
energy without entropy = -90.32432175 energy(sigma->0) = -90.30690205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 710
total energy-change (2. order) :-0.7198008E-03 (-0.9993287E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0309396 magnetization
Broyden mixing:
rms(total) = 0.13348E-02 rms(broyden)= 0.13340E-02
rms(prec ) = 0.18553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7983
7.1450 3.2698 2.5086 2.0492 1.3964 1.0316 1.0316 1.1659 1.1659 0.9528
0.9236 0.9236 0.8062 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.76774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07521320
PAW double counting = 5597.39662655 -5535.87939520
entropy T*S EENTRO = 0.02618562
eigenvalues EBANDS = -561.29242308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29891199 eV
energy without entropy = -90.32509762 energy(sigma->0) = -90.30764053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1960281E-03 (-0.1836290E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0310043 magnetization
Broyden mixing:
rms(total) = 0.56818E-03 rms(broyden)= 0.56701E-03
rms(prec ) = 0.88322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
7.4535 3.6172 2.4761 2.3574 1.0771 1.0771 1.2214 1.2214 1.3077 1.0905
1.0905 0.9861 0.8910 0.8010 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.74334879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07254699
PAW double counting = 5596.25172832 -5534.73423581
entropy T*S EENTRO = 0.02611537
eigenvalues EBANDS = -561.31453894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29910802 eV
energy without entropy = -90.32522339 energy(sigma->0) = -90.30781314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1017067E-03 (-0.3013316E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0311449 magnetization
Broyden mixing:
rms(total) = 0.61662E-03 rms(broyden)= 0.61592E-03
rms(prec ) = 0.80024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8431
7.5960 3.9594 2.6057 2.4341 1.6976 1.0808 1.0808 1.1893 1.1893 1.1169
1.1169 1.0085 1.0085 0.8689 0.7681 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.71908771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07149368
PAW double counting = 5595.71793886 -5534.20036675
entropy T*S EENTRO = 0.02615032
eigenvalues EBANDS = -561.33796297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29920973 eV
energy without entropy = -90.32536005 energy(sigma->0) = -90.30792650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3343753E-04 (-0.5350007E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0310700 magnetization
Broyden mixing:
rms(total) = 0.19551E-03 rms(broyden)= 0.19527E-03
rms(prec ) = 0.27339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8751
7.8596 4.3935 2.7438 2.3886 1.9524 1.4375 1.1038 1.1038 1.1762 1.1762
1.1013 1.1013 0.9735 0.9735 0.8282 0.7818 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.72750629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07228957
PAW double counting = 5595.97906297 -5534.46172447
entropy T*S EENTRO = 0.02616447
eigenvalues EBANDS = -561.33015427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29924317 eV
energy without entropy = -90.32540764 energy(sigma->0) = -90.30796466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1022297E-04 (-0.4876032E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0310282 magnetization
Broyden mixing:
rms(total) = 0.26030E-03 rms(broyden)= 0.26011E-03
rms(prec ) = 0.31762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.9073 4.7169 2.9117 2.3040 2.3040 1.0794 1.0794 1.2118 1.2118 1.3223
1.1589 1.1589 1.1518 0.9261 0.8861 0.8861 0.7726 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.72643109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07233055
PAW double counting = 5596.03429351 -5534.51695251
entropy T*S EENTRO = 0.02616142
eigenvalues EBANDS = -561.33128011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29925339 eV
energy without entropy = -90.32541481 energy(sigma->0) = -90.30797386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2722144E-05 (-0.9144183E-07)
number of electron 49.9999934 magnetization
augmentation part 2.0310282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.50747365
-Hartree energ DENC = -2866.72540011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07230898
PAW double counting = 5595.96209854 -5534.44475415
entropy T*S EENTRO = 0.02615817
eigenvalues EBANDS = -561.33229238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29925611 eV
energy without entropy = -90.32541428 energy(sigma->0) = -90.30797550
--------------------------------------------------------------------------------------------------------
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 -79.8120 2 -79.7264 3 -79.5668 4 -79.4528 5 -93.1158
6 -93.3013 7 -92.8830 8 -92.9237 9 -39.6735 10 -39.6473
11 -39.8155 12 -39.8048 13 -39.5087 14 -39.2355 15 -39.8517
16 -39.7878 17 -39.7485 18 -43.5855
E-fermi : -5.7975 XC(G=0): -2.6485 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.8712 2.00000
3 -23.6077 2.00000
4 -23.2906 2.00000
5 -14.1140 2.00000
6 -13.3429 2.00000
7 -12.4259 2.00000
8 -11.4603 2.00000
9 -10.5407 2.00000
10 -9.6678 2.00000
11 -9.5897 2.00000
12 -9.2666 2.00000
13 -8.9028 2.00000
14 -8.7362 2.00000
15 -8.4014 2.00000
16 -8.0763 2.00000
17 -7.8165 2.00000
18 -7.7649 2.00000
19 -7.2547 2.00000
20 -6.8749 2.00000
21 -6.7039 2.00000
22 -6.5281 2.00000
23 -6.2840 2.00312
24 -6.0105 2.06125
25 -5.9427 1.93716
26 -0.1444 0.00000
27 0.0578 0.00000
28 0.3239 0.00000
29 0.5613 0.00000
30 0.6916 0.00000
31 1.3081 0.00000
32 1.3918 0.00000
33 1.5616 0.00000
34 1.6540 0.00000
35 1.7800 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1795 2.00000
2 -23.8718 2.00000
3 -23.6082 2.00000
4 -23.2911 2.00000
5 -14.1142 2.00000
6 -13.3433 2.00000
7 -12.4264 2.00000
8 -11.4600 2.00000
9 -10.5419 2.00000
10 -9.6669 2.00000
11 -9.5886 2.00000
12 -9.2662 2.00000
13 -8.9071 2.00000
14 -8.7374 2.00000
15 -8.4012 2.00000
16 -8.0826 2.00000
17 -7.8128 2.00000
18 -7.7612 2.00000
19 -7.2570 2.00000
20 -6.8781 2.00000
21 -6.7042 2.00000
22 -6.5297 2.00000
23 -6.2852 2.00303
24 -6.0108 2.06141
25 -5.9443 1.94220
26 -0.0472 0.00000
27 0.2005 0.00000
28 0.2973 0.00000
29 0.5544 0.00000
30 0.8160 0.00000
31 0.9278 0.00000
32 1.2307 0.00000
33 1.4940 0.00000
34 1.6105 0.00000
35 1.7049 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1795 2.00000
2 -23.8717 2.00000
3 -23.6082 2.00000
4 -23.2911 2.00000
5 -14.1138 2.00000
6 -13.3434 2.00000
7 -12.4272 2.00000
8 -11.4603 2.00000
9 -10.5369 2.00000
10 -9.6766 2.00000
11 -9.5874 2.00000
12 -9.2660 2.00000
13 -8.9004 2.00000
14 -8.7376 2.00000
15 -8.4049 2.00000
16 -8.0813 2.00000
17 -7.8186 2.00000
18 -7.7604 2.00000
19 -7.2555 2.00000
20 -6.8713 2.00000
21 -6.7081 2.00000
22 -6.5276 2.00000
23 -6.2864 2.00296
24 -6.0091 2.06028
25 -5.9409 1.93113
26 -0.1211 0.00000
27 0.1178 0.00000
28 0.5192 0.00000
29 0.5474 0.00000
30 0.6141 0.00000
31 1.0357 0.00000
32 1.3347 0.00000
33 1.4401 0.00000
34 1.5864 0.00000
35 1.7542 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1795 2.00000
2 -23.8717 2.00000
3 -23.6082 2.00000
4 -23.2911 2.00000
5 -14.1142 2.00000
6 -13.3431 2.00000
7 -12.4263 2.00000
8 -11.4609 2.00000
9 -10.5409 2.00000
10 -9.6681 2.00000
11 -9.5902 2.00000
12 -9.2670 2.00000
13 -8.9033 2.00000
14 -8.7368 2.00000
15 -8.4019 2.00000
16 -8.0769 2.00000
17 -7.8170 2.00000
18 -7.7656 2.00000
19 -7.2553 2.00000
20 -6.8757 2.00000
21 -6.7044 2.00000
22 -6.5288 2.00000
23 -6.2851 2.00304
24 -6.0111 2.06166
25 -5.9435 1.93977
26 -0.1482 0.00000
27 0.0575 0.00000
28 0.4695 0.00000
29 0.6474 0.00000
30 0.7421 0.00000
31 0.9221 0.00000
32 1.3689 0.00000
33 1.4876 0.00000
34 1.6225 0.00000
35 1.7097 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.8717 2.00000
3 -23.6083 2.00000
4 -23.2911 2.00000
5 -14.1138 2.00000
6 -13.3436 2.00000
7 -12.4273 2.00000
8 -11.4595 2.00000
9 -10.5378 2.00000
10 -9.6753 2.00000
11 -9.5858 2.00000
12 -9.2652 2.00000
13 -8.9041 2.00000
14 -8.7382 2.00000
15 -8.4039 2.00000
16 -8.0873 2.00000
17 -7.8146 2.00000
18 -7.7561 2.00000
19 -7.2570 2.00000
20 -6.8735 2.00000
21 -6.7075 2.00000
22 -6.5284 2.00000
23 -6.2869 2.00293
24 -6.0081 2.05958
25 -5.9420 1.93496
26 -0.0111 0.00000
27 0.1976 0.00000
28 0.4473 0.00000
29 0.6327 0.00000
30 0.7343 0.00000
31 1.0055 0.00000
32 1.2280 0.00000
33 1.2760 0.00000
34 1.3893 0.00000
35 1.4835 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.8717 2.00000
3 -23.6081 2.00000
4 -23.2912 2.00000
5 -14.1138 2.00000
6 -13.3435 2.00000
7 -12.4272 2.00000
8 -11.4603 2.00000
9 -10.5368 2.00000
10 -9.6765 2.00000
11 -9.5874 2.00000
12 -9.2660 2.00000
13 -8.9004 2.00000
14 -8.7376 2.00000
15 -8.4049 2.00000
16 -8.0814 2.00000
17 -7.8185 2.00000
18 -7.7603 2.00000
19 -7.2555 2.00000
20 -6.8713 2.00000
21 -6.7077 2.00000
22 -6.5277 2.00000
23 -6.2867 2.00294
24 -6.0089 2.06017
25 -5.9409 1.93119
26 -0.1276 0.00000
27 0.1071 0.00000
28 0.5285 0.00000
29 0.7314 0.00000
30 0.8098 0.00000
31 0.9850 0.00000
32 1.0966 0.00000
33 1.3477 0.00000
34 1.4123 0.00000
35 1.6024 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.8719 2.00000
3 -23.6081 2.00000
4 -23.2911 2.00000
5 -14.1142 2.00000
6 -13.3433 2.00000
7 -12.4264 2.00000
8 -11.4600 2.00000
9 -10.5418 2.00000
10 -9.6669 2.00000
11 -9.5886 2.00000
12 -9.2663 2.00000
13 -8.9070 2.00000
14 -8.7374 2.00000
15 -8.4012 2.00000
16 -8.0826 2.00000
17 -7.8129 2.00000
18 -7.7610 2.00000
19 -7.2568 2.00000
20 -6.8784 2.00000
21 -6.7039 2.00000
22 -6.5296 2.00000
23 -6.2853 2.00303
24 -6.0105 2.06120
25 -5.9442 1.94215
26 -0.0500 0.00000
27 0.1500 0.00000
28 0.4484 0.00000
29 0.5894 0.00000
30 0.9161 0.00000
31 1.0115 0.00000
32 1.0870 0.00000
33 1.3043 0.00000
34 1.4900 0.00000
35 1.6313 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1790 2.00000
2 -23.8713 2.00000
3 -23.6078 2.00000
4 -23.2908 2.00000
5 -14.1137 2.00000
6 -13.3434 2.00000
7 -12.4271 2.00000
8 -11.4591 2.00000
9 -10.5373 2.00000
10 -9.6749 2.00000
11 -9.5856 2.00000
12 -9.2649 2.00000
13 -8.9039 2.00000
14 -8.7378 2.00000
15 -8.4038 2.00000
16 -8.0869 2.00000
17 -7.8139 2.00000
18 -7.7556 2.00000
19 -7.2564 2.00000
20 -6.8732 2.00000
21 -6.7066 2.00000
22 -6.5279 2.00000
23 -6.2864 2.00296
24 -6.0076 2.05916
25 -5.9413 1.93271
26 -0.0101 0.00000
27 0.1572 0.00000
28 0.4853 0.00000
29 0.7678 0.00000
30 0.9105 0.00000
31 1.0596 0.00000
32 1.1411 0.00000
33 1.2216 0.00000
34 1.2509 0.00000
35 1.4736 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
13.701 -16.789 -0.029 -0.023 0.005 0.037 0.029 -0.007
-16.789 20.603 0.037 0.029 -0.007 -0.047 -0.037 0.009
-0.029 0.037 -10.277 0.012 -0.055 12.699 -0.016 0.074
-0.023 0.029 0.012 -10.261 0.044 -0.016 12.678 -0.059
0.005 -0.007 -0.055 0.044 -10.380 0.074 -0.059 12.837
0.037 -0.047 12.699 -0.016 0.074 -15.611 0.022 -0.099
0.029 -0.037 -0.016 12.678 -0.059 0.022 -15.583 0.079
-0.007 0.009 0.074 -0.059 12.837 -0.099 0.079 -15.797
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.103 0.082 -0.024 0.042 0.033 -0.009
0.579 0.140 0.095 0.074 -0.017 0.019 0.015 -0.004
0.103 0.095 2.278 -0.025 0.109 0.286 -0.016 0.076
0.082 0.074 -0.025 2.255 -0.090 -0.016 0.265 -0.061
-0.024 -0.017 0.109 -0.090 2.497 0.075 -0.061 0.429
0.042 0.019 0.286 -0.016 0.075 0.041 -0.005 0.022
0.033 0.015 -0.016 0.265 -0.061 -0.005 0.036 -0.017
-0.009 -0.004 0.076 -0.061 0.429 0.022 -0.017 0.082
------------------------ 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 677.66339 952.71561 -734.87354 -64.21412 -56.43758 -379.26237
Hartree 1340.74055 1399.23352 126.74473 -43.27688 -31.55678 -249.96507
E(xc) -203.70924 -203.17128 -203.99463 -0.03510 -0.06087 -0.37399
Local -2597.83992 -2912.37145 22.14745 106.10705 83.52425 611.12025
n-local 16.25635 15.90651 16.99835 0.33500 -0.67108 -0.58340
augment 7.30911 6.93410 7.40240 -0.01837 0.33210 0.98620
Kinetic 747.65481 728.11263 753.80901 0.65972 4.56736 18.34526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3919007 -5.1073155 -4.2331711 -0.4427050 -0.3025913 0.2668809
in kB -7.0366037 -8.1828251 -6.7822907 -0.7092919 -0.4848049 0.4275905
external PRESSURE = -7.3339065 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
-----------------------------------------------------------------------------------------------
-.496E+02 0.161E+03 0.786E+02 0.518E+02 -.173E+03 -.881E+02 -.184E+01 0.121E+02 0.927E+01 -.985E-04 -.281E-03 0.970E-04
-.918E+02 -.685E+02 -.519E+02 0.871E+02 0.681E+02 0.723E+02 0.500E+01 -.162E+00 -.206E+02 -.333E-03 0.519E-05 0.117E-02
0.102E+03 0.634E+02 -.109E+03 -.108E+03 -.657E+02 0.117E+03 0.604E+01 0.270E+01 -.766E+01 0.235E-03 -.369E-04 0.300E-03
0.157E+03 -.126E+03 0.674E+02 -.195E+03 0.134E+03 -.648E+02 0.391E+02 -.861E+01 -.303E+01 0.931E-03 -.291E-03 0.168E-03
0.773E+02 0.162E+03 -.604E+01 -.791E+02 -.164E+03 0.617E+01 0.160E+01 0.239E+01 -.845E-01 0.422E-03 -.180E-03 0.326E-05
-.150E+03 0.650E+02 0.584E+02 0.153E+03 -.664E+02 -.596E+02 -.364E+01 0.175E+01 0.133E+01 -.454E-03 0.800E-03 0.461E-03
0.315E+02 -.712E+02 -.140E+03 -.303E+02 0.747E+02 0.143E+03 -.955E+00 -.357E+01 -.227E+01 0.369E-03 -.839E-06 0.567E-03
-.382E+02 -.144E+03 0.601E+02 0.375E+02 0.146E+03 -.611E+02 0.847E+00 -.251E+01 0.601E+00 -.135E-03 -.978E-03 0.557E-03
0.307E+01 0.400E+02 -.332E+02 -.276E+01 -.422E+02 0.354E+02 -.249E+00 0.220E+01 -.223E+01 0.275E-04 -.458E-04 0.759E-04
0.327E+02 0.277E+02 0.321E+02 -.346E+02 -.286E+02 -.343E+02 0.193E+01 0.990E+00 0.226E+01 0.386E-04 -.211E-04 -.303E-05
-.236E+02 0.101E+02 0.477E+02 0.244E+02 -.103E+02 -.506E+02 -.839E+00 0.166E+00 0.300E+01 -.188E-04 -.181E-04 -.440E-04
-.405E+02 0.225E+02 -.210E+02 0.428E+02 -.236E+02 0.229E+02 -.228E+01 0.120E+01 -.189E+01 -.194E-04 0.398E-04 0.640E-04
0.295E+02 -.800E+01 -.438E+02 -.316E+02 0.811E+01 0.460E+02 0.207E+01 -.110E+00 -.240E+01 0.164E-04 -.168E-04 0.585E-04
-.220E+02 -.290E+02 -.333E+02 0.244E+02 0.302E+02 0.341E+02 -.268E+01 -.141E+01 -.661E+00 0.500E-04 -.311E-05 0.322E-04
0.314E+01 -.361E+02 -.194E+02 -.445E+01 0.380E+02 0.215E+02 0.136E+01 -.187E+01 -.214E+01 -.501E-04 -.170E-04 0.583E-04
0.117E+02 -.158E+02 0.419E+02 -.132E+02 0.159E+02 -.442E+02 0.164E+01 0.117E+00 0.243E+01 -.257E-04 -.123E-04 0.449E-05
-.330E+02 -.236E+02 0.137E+02 0.353E+02 0.245E+02 -.142E+02 -.274E+01 -.100E+01 0.619E+00 -.410E-04 -.319E-04 0.913E-05
-.386E+02 -.321E+02 0.760E+02 0.429E+02 0.335E+02 -.810E+02 -.500E+01 -.142E+01 0.559E+01 0.340E-03 0.469E-04 -.223E-03
-----------------------------------------------------------------------------------------------
-.394E+02 -.292E+01 0.179E+02 0.213E-13 0.711E-14 -.284E-13 0.394E+02 0.292E+01 -.179E+02 0.125E-02 -.104E-02 0.336E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71831 2.56491 4.91422 0.410728 0.080820 -0.180253
5.78407 5.04169 5.14944 0.264855 -0.539627 -0.133684
2.66562 3.64649 6.26623 -0.244116 0.404216 0.173549
1.67767 6.03614 5.28685 0.694651 -0.150523 -0.436991
3.25712 2.29103 5.59246 -0.254293 -0.057376 0.049326
6.07942 3.46353 4.71057 -0.215023 0.345466 0.115875
2.35075 5.24249 6.59021 0.253132 -0.042661 0.004910
5.74094 6.57517 4.53315 0.148474 0.011758 -0.315758
3.38517 1.24778 6.65279 0.057735 0.056508 -0.032817
2.33816 1.81924 4.51293 0.050643 0.043111 0.031365
6.47835 3.39529 3.26870 -0.075879 0.030220 0.116686
7.14208 2.90775 5.59100 -0.013733 0.057288 0.012590
1.36745 5.29385 7.71261 0.042928 0.009307 -0.238835
3.64805 5.92236 6.91545 -0.205517 -0.210611 0.080542
5.09839 7.46539 5.54068 0.044329 0.001798 -0.033893
4.88045 6.52301 3.28583 0.206443 0.152040 0.192491
7.13672 7.08323 4.20840 -0.448884 -0.172558 0.051796
2.35212 6.20583 4.57904 -0.716473 -0.019178 0.543098
-----------------------------------------------------------------------------------
total drift: 0.008768 -0.004481 -0.000654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2992561102 eV
energy without entropy= -90.3254142760 energy(sigma->0) = -90.30797550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.219
2 1.236 2.959 0.005 4.200
3 1.231 2.983 0.004 4.218
4 1.250 2.920 0.011 4.180
5 0.669 0.960 0.319 1.948
6 0.669 0.944 0.296 1.909
7 0.672 0.946 0.287 1.904
8 0.686 0.965 0.197 1.848
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.149
17 0.147 0.001 0.000 0.147
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.15 15.67 1.12 25.94
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.087
User time (sec): 159.188
System time (sec): 0.900
Elapsed time (sec): 160.233
Maximum memory used (kb): 893864.
Average memory used (kb): N/A
Minor page faults: 179460
Major page faults: 0
Voluntary context switches: 2598