./iterations/neb0_image05_iter259_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 08:35:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.260 0.490- 6 1.64 5 1.64
2 0.587 0.502 0.518- 6 1.64 8 1.65
3 0.260 0.366 0.624- 5 1.63 7 1.65
4 0.172 0.602 0.527- 18 0.97 7 1.65
5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.236 0.525 0.658- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.576 0.655 0.456- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.340 0.130 0.668- 5 1.50
10 0.237 0.182 0.449- 5 1.49
11 0.648 0.341 0.328- 6 1.49
12 0.715 0.289 0.558- 6 1.48
13 0.136 0.534 0.766- 7 1.48
14 0.365 0.588 0.699- 7 1.49
15 0.519 0.749 0.557- 8 1.50
16 0.482 0.652 0.340- 8 1.49
17 0.709 0.707 0.415- 8 1.49
18 0.225 0.614 0.447- 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)
0.471029120 0.259798260 0.489623050
0.587337220 0.502491670 0.517901010
0.260003750 0.365629290 0.623795380
0.171598050 0.602062040 0.527099010
0.324668870 0.230988130 0.558471140
0.608877010 0.346146630 0.471710660
0.236029030 0.524992110 0.658172500
0.575648270 0.654757480 0.456100860
0.339911310 0.130376180 0.668101830
0.237098510 0.181663510 0.448608560
0.647681940 0.340994750 0.328350470
0.714576840 0.288623360 0.557760270
0.135505240 0.534347580 0.766473330
0.364987110 0.588125330 0.699393770
0.518856710 0.749176680 0.557320930
0.482262050 0.651763870 0.339977660
0.708974040 0.706956020 0.415080060
0.225040960 0.613625190 0.447117700
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)
0.47102912 0.25979826 0.48962305
0.58733722 0.50249167 0.51790101
0.26000375 0.36562929 0.62379538
0.17159805 0.60206204 0.52709901
0.32466887 0.23098813 0.55847114
0.60887701 0.34614663 0.47171066
0.23602903 0.52499211 0.65817250
0.57564827 0.65475748 0.45610086
0.33991131 0.13037618 0.66810183
0.23709851 0.18166351 0.44860856
0.64768194 0.34099475 0.32835047
0.71457684 0.28862336 0.55776027
0.13550524 0.53434758 0.76647333
0.36498711 0.58812533 0.69939377
0.51885671 0.74917668 0.55732093
0.48226205 0.65176387 0.33997766
0.70897404 0.70695602 0.41508006
0.22504096 0.61362519 0.44711770
position of ions in cartesian coordinates (Angst):
4.71029120 2.59798260 4.89623050
5.87337220 5.02491670 5.17901010
2.60003750 3.65629290 6.23795380
1.71598050 6.02062040 5.27099010
3.24668870 2.30988130 5.58471140
6.08877010 3.46146630 4.71710660
2.36029030 5.24992110 6.58172500
5.75648270 6.54757480 4.56100860
3.39911310 1.30376180 6.68101830
2.37098510 1.81663510 4.48608560
6.47681940 3.40994750 3.28350470
7.14576840 2.88623360 5.57760270
1.35505240 5.34347580 7.66473330
3.64987110 5.88125330 6.99393770
5.18856710 7.49176680 5.57320930
4.82262050 6.51763870 3.39977660
7.08974040 7.06956020 4.15080060
2.25040960 6.13625190 4.47117700
--------------------------------------------------------------------------------------------------------
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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3681259E+03 (-0.1430839E+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 = 905.44378453
-Hartree energ DENC = -2699.45881764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90363968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00508412
eigenvalues EBANDS = -270.49256011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12594858 eV
energy without entropy = 368.12086446 energy(sigma->0) = 368.12425387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3644343E+03 (-0.3504144E+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 = 905.44378453
-Hartree energ DENC = -2699.45881764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90363968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145562
eigenvalues EBANDS = -634.92320220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69167798 eV
energy without entropy = 3.69022236 energy(sigma->0) = 3.69119277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9935721E+02 (-0.9902130E+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 = 905.44378453
-Hartree energ DENC = -2699.45881764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90363968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805912
eigenvalues EBANDS = -734.29701997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66553629 eV
energy without entropy = -95.68359540 energy(sigma->0) = -95.67155599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4534880E+01 (-0.4524498E+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 = 905.44378453
-Hartree energ DENC = -2699.45881764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90363968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02230578
eigenvalues EBANDS = -738.83614672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20041637 eV
energy without entropy = -100.22272215 energy(sigma->0) = -100.20785163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8701822E-01 (-0.8697839E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6765213 magnetization
Broyden mixing:
rms(total) = 0.22261E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2699.45881764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90363968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02199716
eigenvalues EBANDS = -738.92285631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28743459 eV
energy without entropy = -100.30943175 energy(sigma->0) = -100.29476698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8652439E+01 (-0.3113454E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1116246 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2802.32538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67478722
PAW double counting = 3109.80509144 -3048.22615731
entropy T*S EENTRO = 0.02328695
eigenvalues EBANDS = -632.66555698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63499530 eV
energy without entropy = -91.65828225 energy(sigma->0) = -91.64275761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8306463E+00 (-0.1761128E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0272871 magnetization
Broyden mixing:
rms(total) = 0.48260E+00 rms(broyden)= 0.48254E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.1327 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2828.34658601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76301681
PAW double counting = 4733.98110234 -4672.51000510
entropy T*S EENTRO = 0.02126306
eigenvalues EBANDS = -607.79207579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80434897 eV
energy without entropy = -90.82561203 energy(sigma->0) = -90.81143666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3774303E+00 (-0.5444436E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0487425 magnetization
Broyden mixing:
rms(total) = 0.16615E+00 rms(broyden)= 0.16613E+00
rms(prec ) = 0.22711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1993 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2843.57257495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01368189
PAW double counting = 5461.70844640 -5400.24811570
entropy T*S EENTRO = 0.02028794
eigenvalues EBANDS = -593.42758003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42691872 eV
energy without entropy = -90.44720666 energy(sigma->0) = -90.43368136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8548203E-01 (-0.1290585E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0523653 magnetization
Broyden mixing:
rms(total) = 0.43153E-01 rms(broyden)= 0.43129E-01
rms(prec ) = 0.86833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3784 1.1106 1.1106 1.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2859.34765723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02397951
PAW double counting = 5766.94442063 -5705.54258623
entropy T*S EENTRO = 0.02146194
eigenvalues EBANDS = -578.51999104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34143669 eV
energy without entropy = -90.36289863 energy(sigma->0) = -90.34859067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7635254E-02 (-0.4324842E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0419929 magnetization
Broyden mixing:
rms(total) = 0.32339E-01 rms(broyden)= 0.32316E-01
rms(prec ) = 0.57637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.2363 2.2363 0.9416 1.1447 1.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2867.87731885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38288375
PAW double counting = 5803.98252195 -5742.59662597
entropy T*S EENTRO = 0.02438479
eigenvalues EBANDS = -570.32858283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33380144 eV
energy without entropy = -90.35818622 energy(sigma->0) = -90.34192970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2163781E-02 (-0.7975273E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0456299 magnetization
Broyden mixing:
rms(total) = 0.13852E-01 rms(broyden)= 0.13840E-01
rms(prec ) = 0.36980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6434 1.8758 1.0084 1.2691 1.2356 1.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2868.83491385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32245110
PAW double counting = 5749.87686838 -5688.45616204
entropy T*S EENTRO = 0.02648370
eigenvalues EBANDS = -569.34962824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33596522 eV
energy without entropy = -90.36244892 energy(sigma->0) = -90.34479312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1977374E-02 (-0.8047682E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0478143 magnetization
Broyden mixing:
rms(total) = 0.16342E-01 rms(broyden)= 0.16319E-01
rms(prec ) = 0.28441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.6715 2.3133 1.1257 1.1257 1.0465 1.0465 0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2871.71246272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41726409
PAW double counting = 5758.04098148 -5696.61367841
entropy T*S EENTRO = 0.02492391
eigenvalues EBANDS = -566.57390666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33794259 eV
energy without entropy = -90.36286650 energy(sigma->0) = -90.34625056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1196855E-02 (-0.1018959E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0470990 magnetization
Broyden mixing:
rms(total) = 0.10118E-01 rms(broyden)= 0.10114E-01
rms(prec ) = 0.20438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.8067 2.5412 1.1630 1.1630 1.1700 1.1700 0.9306 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2872.26791254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41241357
PAW double counting = 5746.59597375 -5685.16640237
entropy T*S EENTRO = 0.02557478
eigenvalues EBANDS = -566.01772236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33913944 eV
energy without entropy = -90.36471422 energy(sigma->0) = -90.34766437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4478963E-02 (-0.4485472E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0455425 magnetization
Broyden mixing:
rms(total) = 0.12873E-01 rms(broyden)= 0.12861E-01
rms(prec ) = 0.18996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
3.2823 2.4777 2.2114 1.1323 1.1323 0.9735 0.9735 0.9575 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2873.74444639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42722683
PAW double counting = 5742.37052258 -5680.93767705
entropy T*S EENTRO = 0.02600396
eigenvalues EBANDS = -564.56418407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34361841 eV
energy without entropy = -90.36962236 energy(sigma->0) = -90.35228639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.1735001E-02 (-0.7644612E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0450935 magnetization
Broyden mixing:
rms(total) = 0.82146E-02 rms(broyden)= 0.82122E-02
rms(prec ) = 0.11687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
3.9714 2.5966 2.2422 0.9846 0.9846 1.1056 1.1056 1.1641 0.9071 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.50361960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44669188
PAW double counting = 5748.25503267 -5686.82267722
entropy T*S EENTRO = 0.02550571
eigenvalues EBANDS = -563.82522257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34535341 eV
energy without entropy = -90.37085912 energy(sigma->0) = -90.35385531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1972880E-02 (-0.1726029E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0462314 magnetization
Broyden mixing:
rms(total) = 0.33147E-02 rms(broyden)= 0.33008E-02
rms(prec ) = 0.56100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
4.9544 2.7055 2.0828 1.6253 0.9576 0.9576 1.1138 1.1138 1.0947 0.8695
0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.73818514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44232886
PAW double counting = 5744.71221788 -5683.27764145
entropy T*S EENTRO = 0.02538794
eigenvalues EBANDS = -563.59037010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34732629 eV
energy without entropy = -90.37271423 energy(sigma->0) = -90.35578893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1310463E-02 (-0.2211897E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0461783 magnetization
Broyden mixing:
rms(total) = 0.33096E-02 rms(broyden)= 0.33089E-02
rms(prec ) = 0.47416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
5.6220 2.7205 2.4152 0.9477 0.9477 1.1896 1.1896 1.2843 1.1176 1.1176
0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.87497217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44085494
PAW double counting = 5743.77114887 -5682.33722190
entropy T*S EENTRO = 0.02543003
eigenvalues EBANDS = -563.45281226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34863675 eV
energy without entropy = -90.37406678 energy(sigma->0) = -90.35711343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5684810E-03 (-0.8359106E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0458539 magnetization
Broyden mixing:
rms(total) = 0.15032E-02 rms(broyden)= 0.15022E-02
rms(prec ) = 0.23930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7726
6.4220 2.8283 2.0137 2.0137 1.4729 1.4729 0.9673 0.9673 1.1338 1.1338
0.9533 0.8325 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.97908395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44319542
PAW double counting = 5746.56175230 -5685.12857300
entropy T*S EENTRO = 0.02549198
eigenvalues EBANDS = -563.35092372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34920523 eV
energy without entropy = -90.37469721 energy(sigma->0) = -90.35770256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.6280723E-03 (-0.1305749E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0459169 magnetization
Broyden mixing:
rms(total) = 0.13931E-02 rms(broyden)= 0.13918E-02
rms(prec ) = 0.18617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
6.9995 3.2642 2.5297 2.1658 0.9690 0.9690 1.3984 1.0426 1.0426 1.0655
1.0655 0.8396 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.93568003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43796424
PAW double counting = 5746.05958807 -5684.62628027
entropy T*S EENTRO = 0.02548986
eigenvalues EBANDS = -563.38985090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34983330 eV
energy without entropy = -90.37532316 energy(sigma->0) = -90.35832992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1160975E-03 (-0.1638817E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0459085 magnetization
Broyden mixing:
rms(total) = 0.81227E-03 rms(broyden)= 0.81206E-03
rms(prec ) = 0.11016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
7.4221 3.5632 2.5800 2.2398 1.4008 1.1849 1.1849 0.9832 0.9832 1.1121
1.1121 0.9134 0.7887 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.93678979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43755413
PAW double counting = 5745.91678250 -5684.48341419
entropy T*S EENTRO = 0.02547511
eigenvalues EBANDS = -563.38849289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34994940 eV
energy without entropy = -90.37542451 energy(sigma->0) = -90.35844110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.6814780E-04 (-0.3119442E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0458652 magnetization
Broyden mixing:
rms(total) = 0.73990E-03 rms(broyden)= 0.73913E-03
rms(prec ) = 0.96329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
7.4757 3.7289 2.5364 2.2146 1.5460 1.1759 1.1759 1.1038 1.1038 0.9233
0.8236 0.8236 0.9613 0.9613 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.93542525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43780583
PAW double counting = 5745.77341310 -5684.34007323
entropy T*S EENTRO = 0.02550208
eigenvalues EBANDS = -563.39017581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35001755 eV
energy without entropy = -90.37551963 energy(sigma->0) = -90.35851824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3645679E-04 (-0.6961650E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0458225 magnetization
Broyden mixing:
rms(total) = 0.27200E-03 rms(broyden)= 0.27168E-03
rms(prec ) = 0.39454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
7.7310 4.1183 2.5818 2.5818 1.6608 1.6608 1.0199 1.0199 0.9687 0.9687
1.1669 1.1669 0.9752 0.9752 0.9539 0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.93315107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43793458
PAW double counting = 5745.70744262 -5684.27405651
entropy T*S EENTRO = 0.02550158
eigenvalues EBANDS = -563.39266093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35005401 eV
energy without entropy = -90.37555559 energy(sigma->0) = -90.35855453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3280081E-04 (-0.9517570E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0458843 magnetization
Broyden mixing:
rms(total) = 0.31719E-03 rms(broyden)= 0.31694E-03
rms(prec ) = 0.40455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
7.8992 4.5354 2.7245 2.6365 1.8332 1.5123 0.9723 0.9723 0.9250 0.9250
1.1426 1.1426 1.0857 1.0857 0.9336 0.8425 0.8425 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.91810992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43730820
PAW double counting = 5745.28594327 -5683.85229219
entropy T*S EENTRO = 0.02549669
eigenvalues EBANDS = -563.40736858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35008681 eV
energy without entropy = -90.37558350 energy(sigma->0) = -90.35858570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3427956E-05 (-0.1272591E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0458843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.44378453
-Hartree energ DENC = -2874.92047155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43753792
PAW double counting = 5745.41199476 -5683.97843145
entropy T*S EENTRO = 0.02550396
eigenvalues EBANDS = -563.40515959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35009024 eV
energy without entropy = -90.37559419 energy(sigma->0) = -90.35859155
--------------------------------------------------------------------------------------------------------
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 -79.8220 2 -79.8032 3 -79.5911 4 -79.4519 5 -93.1613
6 -93.2094 7 -92.8264 8 -92.8489 9 -39.6981 10 -39.6995
11 -39.7936 12 -39.7699 13 -39.4503 14 -39.2912 15 -39.7306
16 -39.8825 17 -39.8015 18 -43.8550
E-fermi : -5.7993 XC(G=0): -2.6394 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2245 2.00000
2 -23.9789 2.00000
3 -23.6914 2.00000
4 -23.3364 2.00000
5 -14.1535 2.00000
6 -13.4477 2.00000
7 -12.5791 2.00000
8 -11.6447 2.00000
9 -10.5981 2.00000
10 -9.6886 2.00000
11 -9.5795 2.00000
12 -9.2819 2.00000
13 -8.9090 2.00000
14 -8.7654 2.00000
15 -8.4692 2.00000
16 -8.0582 2.00000
17 -7.8069 2.00000
18 -7.7825 2.00000
19 -7.2340 2.00000
20 -6.8979 2.00000
21 -6.7502 2.00000
22 -6.5492 2.00000
23 -6.3093 2.00185
24 -6.0075 2.05777
25 -5.9459 1.94183
26 -0.0651 0.00000
27 0.0802 0.00000
28 0.3549 0.00000
29 0.6049 0.00000
30 0.6919 0.00000
31 1.3736 0.00000
32 1.4076 0.00000
33 1.5492 0.00000
34 1.6994 0.00000
35 1.7446 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -23.9795 2.00000
3 -23.6918 2.00000
4 -23.3370 2.00000
5 -14.1537 2.00000
6 -13.4482 2.00000
7 -12.5796 2.00000
8 -11.6448 2.00000
9 -10.5989 2.00000
10 -9.6875 2.00000
11 -9.5791 2.00000
12 -9.2815 2.00000
13 -8.9139 2.00000
14 -8.7664 2.00000
15 -8.4682 2.00000
16 -8.0638 2.00000
17 -7.8044 2.00000
18 -7.7787 2.00000
19 -7.2362 2.00000
20 -6.9010 2.00000
21 -6.7502 2.00000
22 -6.5515 2.00000
23 -6.3101 2.00181
24 -6.0076 2.05781
25 -5.9476 1.94689
26 0.0135 0.00000
27 0.2239 0.00000
28 0.3488 0.00000
29 0.5723 0.00000
30 0.8436 0.00000
31 0.9518 0.00000
32 1.2861 0.00000
33 1.5458 0.00000
34 1.6388 0.00000
35 1.7167 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2250 2.00000
2 -23.9794 2.00000
3 -23.6920 2.00000
4 -23.3369 2.00000
5 -14.1534 2.00000
6 -13.4482 2.00000
7 -12.5804 2.00000
8 -11.6448 2.00000
9 -10.5948 2.00000
10 -9.6962 2.00000
11 -9.5773 2.00000
12 -9.2814 2.00000
13 -8.9071 2.00000
14 -8.7667 2.00000
15 -8.4732 2.00000
16 -8.0638 2.00000
17 -7.8081 2.00000
18 -7.7789 2.00000
19 -7.2345 2.00000
20 -6.8941 2.00000
21 -6.7538 2.00000
22 -6.5484 2.00000
23 -6.3124 2.00172
24 -6.0066 2.05701
25 -5.9441 1.93574
26 -0.0479 0.00000
27 0.1675 0.00000
28 0.5346 0.00000
29 0.5502 0.00000
30 0.6550 0.00000
31 1.0365 0.00000
32 1.3794 0.00000
33 1.5007 0.00000
34 1.6207 0.00000
35 1.7108 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -23.9795 2.00000
3 -23.6919 2.00000
4 -23.3370 2.00000
5 -14.1537 2.00000
6 -13.4480 2.00000
7 -12.5796 2.00000
8 -11.6453 2.00000
9 -10.5983 2.00000
10 -9.6889 2.00000
11 -9.5799 2.00000
12 -9.2823 2.00000
13 -8.9095 2.00000
14 -8.7660 2.00000
15 -8.4698 2.00000
16 -8.0588 2.00000
17 -7.8075 2.00000
18 -7.7833 2.00000
19 -7.2347 2.00000
20 -6.8988 2.00000
21 -6.7508 2.00000
22 -6.5499 2.00000
23 -6.3101 2.00181
24 -6.0081 2.05824
25 -5.9468 1.94446
26 -0.0640 0.00000
27 0.0882 0.00000
28 0.4820 0.00000
29 0.6705 0.00000
30 0.7422 0.00000
31 0.9583 0.00000
32 1.4158 0.00000
33 1.5029 0.00000
34 1.6368 0.00000
35 1.6987 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2249 2.00000
2 -23.9794 2.00000
3 -23.6920 2.00000
4 -23.3369 2.00000
5 -14.1534 2.00000
6 -13.4483 2.00000
7 -12.5804 2.00000
8 -11.6444 2.00000
9 -10.5952 2.00000
10 -9.6946 2.00000
11 -9.5765 2.00000
12 -9.2806 2.00000
13 -8.9114 2.00000
14 -8.7673 2.00000
15 -8.4714 2.00000
16 -8.0689 2.00000
17 -7.8049 2.00000
18 -7.7745 2.00000
19 -7.2359 2.00000
20 -6.8962 2.00000
21 -6.7532 2.00000
22 -6.5499 2.00000
23 -6.3125 2.00172
24 -6.0057 2.05625
25 -5.9452 1.93946
26 0.0360 0.00000
27 0.2654 0.00000
28 0.5059 0.00000
29 0.6361 0.00000
30 0.7236 0.00000
31 1.0571 0.00000
32 1.2577 0.00000
33 1.2904 0.00000
34 1.4168 0.00000
35 1.5530 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -23.9794 2.00000
3 -23.6918 2.00000
4 -23.3371 2.00000
5 -14.1534 2.00000
6 -13.4482 2.00000
7 -12.5804 2.00000
8 -11.6449 2.00000
9 -10.5947 2.00000
10 -9.6961 2.00000
11 -9.5773 2.00000
12 -9.2812 2.00000
13 -8.9071 2.00000
14 -8.7667 2.00000
15 -8.4732 2.00000
16 -8.0637 2.00000
17 -7.8081 2.00000
18 -7.7787 2.00000
19 -7.2345 2.00000
20 -6.8941 2.00000
21 -6.7536 2.00000
22 -6.5486 2.00000
23 -6.3125 2.00171
24 -6.0064 2.05686
25 -5.9440 1.93571
26 -0.0464 0.00000
27 0.1477 0.00000
28 0.5562 0.00000
29 0.7214 0.00000
30 0.8206 0.00000
31 0.9996 0.00000
32 1.1066 0.00000
33 1.4000 0.00000
34 1.4354 0.00000
35 1.6230 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2249 2.00000
2 -23.9796 2.00000
3 -23.6917 2.00000
4 -23.3369 2.00000
5 -14.1537 2.00000
6 -13.4482 2.00000
7 -12.5795 2.00000
8 -11.6448 2.00000
9 -10.5988 2.00000
10 -9.6874 2.00000
11 -9.5791 2.00000
12 -9.2815 2.00000
13 -8.9138 2.00000
14 -8.7666 2.00000
15 -8.4683 2.00000
16 -8.0638 2.00000
17 -7.8044 2.00000
18 -7.7785 2.00000
19 -7.2360 2.00000
20 -6.9012 2.00000
21 -6.7501 2.00000
22 -6.5514 2.00000
23 -6.3102 2.00181
24 -6.0074 2.05764
25 -5.9476 1.94698
26 0.0125 0.00000
27 0.1938 0.00000
28 0.4810 0.00000
29 0.6059 0.00000
30 0.9414 0.00000
31 1.0212 0.00000
32 1.1129 0.00000
33 1.3139 0.00000
34 1.5643 0.00000
35 1.6252 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -23.9791 2.00000
3 -23.6916 2.00000
4 -23.3366 2.00000
5 -14.1533 2.00000
6 -13.4482 2.00000
7 -12.5802 2.00000
8 -11.6440 2.00000
9 -10.5948 2.00000
10 -9.6943 2.00000
11 -9.5763 2.00000
12 -9.2801 2.00000
13 -8.9111 2.00000
14 -8.7669 2.00000
15 -8.4713 2.00000
16 -8.0684 2.00000
17 -7.8042 2.00000
18 -7.7740 2.00000
19 -7.2354 2.00000
20 -6.8959 2.00000
21 -6.7523 2.00000
22 -6.5494 2.00000
23 -6.3120 2.00174
24 -6.0051 2.05576
25 -5.9446 1.93739
26 0.0453 0.00000
27 0.2114 0.00000
28 0.5521 0.00000
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30 0.9129 0.00000
31 1.0837 0.00000
32 1.1748 0.00000
33 1.2358 0.00000
34 1.2876 0.00000
35 1.4982 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
13.702 -16.791 -0.028 -0.025 0.002 0.036 0.031 -0.003
-16.791 20.605 0.036 0.031 -0.003 -0.045 -0.040 0.004
-0.028 0.036 -10.278 0.011 -0.054 12.701 -0.015 0.073
-0.025 0.031 0.011 -10.263 0.043 -0.015 12.681 -0.058
0.002 -0.003 -0.054 0.043 -10.384 0.073 -0.058 12.841
0.036 -0.045 12.701 -0.015 0.073 -15.615 0.020 -0.098
0.031 -0.040 -0.015 12.681 -0.058 0.020 -15.587 0.078
-0.003 0.004 0.073 -0.058 12.841 -0.098 0.078 -15.804
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.100 0.084 -0.010 0.040 0.034 -0.004
0.578 0.140 0.092 0.080 -0.008 0.018 0.015 -0.002
0.100 0.092 2.274 -0.024 0.112 0.284 -0.015 0.075
0.084 0.080 -0.024 2.254 -0.085 -0.015 0.265 -0.059
-0.010 -0.008 0.112 -0.085 2.499 0.075 -0.059 0.430
0.040 0.018 0.284 -0.015 0.075 0.040 -0.005 0.021
0.034 0.015 -0.015 0.265 -0.059 -0.005 0.036 -0.016
-0.004 -0.002 0.075 -0.059 0.430 0.021 -0.016 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 685.23452 935.80921 -715.60191 -63.32565 -46.08481 -354.94631
Hartree 1359.64564 1385.66526 129.61680 -40.90943 -27.08172 -236.51228
E(xc) -204.22534 -203.63703 -204.37534 -0.05440 -0.04594 -0.36203
Local -2628.01592 -2882.44923 4.37784 101.99136 69.55184 574.36442
n-local 16.16764 15.91143 17.22232 0.32112 -0.27266 0.14818
augment 7.60285 7.07401 7.17292 0.02886 0.20438 0.88528
Kinetic 753.60868 730.96648 751.09396 1.63901 3.20605 16.35304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4488674 -3.1268243 -2.9603616 -0.3091315 -0.5228490 -0.0697063
in kB -3.9235199 -5.0097271 -4.7430243 -0.4952834 -0.8376968 -0.1116819
external PRESSURE = -4.5587571 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.158E+03 0.798E+02 0.447E+02 -.169E+03 -.899E+02 -.908E+00 0.116E+02 0.101E+02 -.308E-03 -.814E-03 -.209E-03
-.981E+02 -.691E+02 -.597E+02 0.966E+02 0.694E+02 0.810E+02 0.155E+01 -.377E+00 -.213E+02 0.137E-03 -.586E-03 -.350E-03
0.107E+03 0.694E+02 -.103E+03 -.116E+03 -.729E+02 0.110E+03 0.903E+01 0.345E+01 -.651E+01 0.595E-03 -.176E-02 0.177E-03
0.149E+03 -.133E+03 0.649E+02 -.185E+03 0.143E+03 -.572E+02 0.355E+02 -.100E+02 -.766E+01 0.167E-02 -.292E-03 -.766E-03
0.726E+02 0.161E+03 -.771E+01 -.745E+02 -.164E+03 0.780E+01 0.182E+01 0.265E+01 -.735E-02 0.961E-03 0.154E-03 -.916E-04
-.146E+03 0.708E+02 0.585E+02 0.150E+03 -.719E+02 -.598E+02 -.354E+01 0.115E+01 0.133E+01 -.780E-03 -.186E-02 -.254E-03
0.248E+02 -.753E+02 -.144E+03 -.242E+02 0.782E+02 0.146E+03 -.508E+00 -.287E+01 -.241E+01 0.474E-03 -.145E-02 0.627E-03
-.328E+02 -.143E+03 0.576E+02 0.324E+02 0.146E+03 -.592E+02 0.342E+00 -.298E+01 0.164E+01 -.370E-04 0.955E-03 -.599E-03
0.217E+01 0.395E+02 -.343E+02 -.184E+01 -.416E+02 0.365E+02 -.304E+00 0.210E+01 -.231E+01 0.594E-04 0.142E-04 0.322E-04
0.318E+02 0.285E+02 0.328E+02 -.336E+02 -.296E+02 -.351E+02 0.186E+01 0.104E+01 0.235E+01 0.155E-03 0.858E-05 0.307E-04
-.235E+02 0.101E+02 0.485E+02 0.243E+02 -.102E+02 -.516E+02 -.840E+00 0.133E+00 0.306E+01 -.408E-04 -.134E-03 -.430E-04
-.404E+02 0.238E+02 -.208E+02 0.428E+02 -.251E+02 0.227E+02 -.232E+01 0.125E+01 -.188E+01 -.518E-04 -.693E-04 -.185E-05
0.303E+02 -.929E+01 -.439E+02 -.325E+02 0.950E+01 0.462E+02 0.219E+01 -.208E+00 -.238E+01 -.103E-03 -.102E-03 0.205E-03
-.223E+02 -.277E+02 -.348E+02 0.249E+02 0.289E+02 0.357E+02 -.269E+01 -.134E+01 -.881E+00 0.163E-03 0.361E-04 0.126E-03
0.211E+01 -.361E+02 -.199E+02 -.324E+01 0.379E+02 0.220E+02 0.118E+01 -.198E+01 -.209E+01 -.259E-04 0.178E-03 -.225E-04
0.136E+02 -.169E+02 0.410E+02 -.155E+02 0.168E+02 -.436E+02 0.190E+01 0.401E-01 0.240E+01 -.121E-04 0.673E-04 -.831E-04
-.328E+02 -.247E+02 0.161E+02 0.357E+02 0.257E+02 -.170E+02 -.281E+01 -.112E+01 0.839E+00 -.645E-04 0.447E-04 -.710E-04
-.303E+02 -.273E+02 0.876E+02 0.347E+02 0.285E+02 -.946E+02 -.437E+01 -.111E+01 0.700E+01 0.578E-03 0.692E-04 -.735E-03
-----------------------------------------------------------------------------------------------
-.371E+02 -.138E+01 0.186E+02 -.284E-13 -.817E-13 0.426E-13 0.371E+02 0.139E+01 -.186E+02 0.337E-02 -.553E-02 -.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71029 2.59798 4.89623 0.037951 0.022006 0.036598
5.87337 5.02492 5.17901 0.035962 -0.073829 0.052819
2.60004 3.65629 6.23795 0.057025 -0.032127 0.085416
1.71598 6.02062 5.27099 -0.185559 0.053134 0.037088
3.24669 2.30988 5.58471 -0.048166 0.046582 0.074604
6.08877 3.46147 4.71711 0.029275 0.026420 0.033115
2.36029 5.24992 6.58172 0.125638 0.005250 -0.029445
5.75648 6.54757 4.56101 -0.061521 0.351976 0.095330
3.39911 1.30376 6.68102 0.029178 0.042695 -0.122457
2.37099 1.81664 4.48609 -0.038111 -0.022153 0.050756
6.47682 3.40995 3.28350 -0.020344 0.001738 -0.089767
7.14577 2.88623 5.57760 0.064809 -0.080083 0.101452
1.35505 5.34348 7.66473 -0.096308 0.003742 -0.060504
3.64987 5.88125 6.99394 -0.054584 -0.148543 -0.051115
5.18857 7.49177 5.57321 0.048944 -0.178767 0.010903
4.82262 6.51764 3.39978 -0.033607 0.016935 -0.155632
7.08974 7.06956 4.15080 0.034935 -0.074490 -0.084904
2.25041 6.13625 4.47118 0.074484 0.039515 0.015741
-----------------------------------------------------------------------------------
total drift: 0.002615 0.004977 0.014826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3500902351 eV
energy without entropy= -90.3755941936 energy(sigma->0) = -90.35859155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.218
2 1.236 2.970 0.005 4.211
3 1.232 2.984 0.004 4.220
4 1.243 2.950 0.010 4.204
5 0.670 0.954 0.312 1.936
6 0.672 0.962 0.310 1.944
7 0.673 0.960 0.300 1.932
8 0.688 0.982 0.204 1.874
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 162.651
User time (sec): 161.779
System time (sec): 0.872
Elapsed time (sec): 162.804
Maximum memory used (kb): 894952.
Average memory used (kb): N/A
Minor page faults: 154110
Major page faults: 0
Voluntary context switches: 3469