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 2024.08.23 00:20:58
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.355 0.479 0.475- 2 1.60 3 1.68 7 1.91 5 1.93
2 0.417 0.526 0.524- 1 1.60
3 0.335 0.375 0.505- 6 1.42 1 1.68
4 0.569 0.486 0.491- 8 1.11 20 1.12 9 1.14
5 0.275 0.548 0.498- 11 1.10 12 1.10 13 1.10 1 1.93
6 0.367 0.327 0.575- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.368 0.471 0.350- 18 1.10 19 1.10 17 1.10 1 1.91
8 0.564 0.420 0.522- 4 1.11
9 0.565 0.482 0.415- 4 1.14
10 0.665 0.512 0.498-
11 0.233 0.515 0.466- 5 1.10
12 0.268 0.551 0.571- 5 1.10
13 0.283 0.615 0.471- 5 1.10
14 0.374 0.257 0.554- 6 1.10
15 0.415 0.357 0.595- 6 1.10
16 0.334 0.327 0.635- 6 1.10
17 0.373 0.539 0.323- 7 1.10
18 0.414 0.433 0.337- 7 1.10
19 0.325 0.437 0.319- 7 1.10
20 0.531 0.534 0.518- 4 1.12
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.355206430 0.478983350 0.475332060
0.416815450 0.526473840 0.524125850
0.335115890 0.374677740 0.504882100
0.568788870 0.486349580 0.490598590
0.275226370 0.547702820 0.498423580
0.366626580 0.327034760 0.575469300
0.367966090 0.471476260 0.349585670
0.563914550 0.419946950 0.521911340
0.565064170 0.482491120 0.414566180
0.664795710 0.512203820 0.497594180
0.232573720 0.514602280 0.466291770
0.267770110 0.551342430 0.570890100
0.283099020 0.614884750 0.471044620
0.374078510 0.257493340 0.554015050
0.415059500 0.356890250 0.594505840
0.333706610 0.326572700 0.634618780
0.373216800 0.539270620 0.322805640
0.413931120 0.433492720 0.337498670
0.325115140 0.437186240 0.319251040
0.530516840 0.533842650 0.517607120
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35520643 0.47898335 0.47533206
0.41681545 0.52647384 0.52412585
0.33511589 0.37467774 0.50488210
0.56878887 0.48634958 0.49059859
0.27522637 0.54770282 0.49842358
0.36662658 0.32703476 0.57546930
0.36796609 0.47147626 0.34958567
0.56391455 0.41994695 0.52191134
0.56506417 0.48249112 0.41456618
0.66479571 0.51220382 0.49759418
0.23257372 0.51460228 0.46629177
0.26777011 0.55134243 0.57089010
0.28309902 0.61488475 0.47104462
0.37407851 0.25749334 0.55401505
0.41505950 0.35689025 0.59450584
0.33370661 0.32657270 0.63461878
0.37321680 0.53927062 0.32280564
0.41393112 0.43349272 0.33749867
0.32511514 0.43718624 0.31925104
0.53051684 0.53384265 0.51760712
position of ions in cartesian coordinates (Angst):
7.10412860 7.18475025 7.12998090
8.33630900 7.89710760 7.86188775
6.70231780 5.62016610 7.57323150
11.37577740 7.29524370 7.35897885
5.50452740 8.21554230 7.47635370
7.33253160 4.90552140 8.63203950
7.35932180 7.07214390 5.24378505
11.27829100 6.29920425 7.82867010
11.30128340 7.23736680 6.21849270
13.29591420 7.68305730 7.46391270
4.65147440 7.71903420 6.99437655
5.35540220 8.27013645 8.56335150
5.66198040 9.22327125 7.06566930
7.48157020 3.86240010 8.31022575
8.30119000 5.35335375 8.91758760
6.67413220 4.89859050 9.51928170
7.46433600 8.08905930 4.84208460
8.27862240 6.50239080 5.06248005
6.50230280 6.55779360 4.78876560
10.61033680 8.00763975 7.76410680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1497
Maximum index for augmentation-charges 2255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3639362E+03 (-0.9201239E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3571.16277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.53894664
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.00909263
eigenvalues EBANDS = -250.64688596
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.93618608 eV
energy without entropy = 363.92709344 energy(sigma->0) = 363.93315520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2844543E+03 (-0.2714260E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3571.16277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.53894664
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03259245
eigenvalues EBANDS = -535.05947844
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.48190852 eV
energy without entropy = 79.51450097 energy(sigma->0) = 79.49277267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1644690E+03 (-0.1632367E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3571.16277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.53894664
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05583469
eigenvalues EBANDS = -699.50520383
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.98705911 eV
energy without entropy = -84.93122442 energy(sigma->0) = -84.96844755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2658190E+02 (-0.2650788E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3571.16277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.53894664
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -726.08651657
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.56895612 eV
energy without entropy = -111.51253716 energy(sigma->0) = -111.55014980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7476441E+00 (-0.7465299E+00)
number of electron 44.9999916 magnetization
augmentation part 2.1203707 magnetization
Broyden mixing:
rms(total) = 0.20117E+01 rms(broyden)= 0.20105E+01
rms(prec ) = 0.22291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3571.16277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.53894664
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -726.83416067
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.31660022 eV
energy without entropy = -112.26018126 energy(sigma->0) = -112.29779390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1019108E+02 (-0.6500745E+01)
number of electron 44.9999935 magnetization
augmentation part 1.6252286 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11609E+01
rms(prec ) = 0.12387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3683.05891078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.42097301
PAW double counting = 2070.26617214 -2059.80816422
entropy T*S EENTRO = -0.03098104
eigenvalues EBANDS = -609.50950674
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.12551901 eV
energy without entropy = -102.09453797 energy(sigma->0) = -102.11519199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1125555E+01 (-0.1756573E+01)
number of electron 44.9999929 magnetization
augmentation part 1.7131902 magnetization
Broyden mixing:
rms(total) = 0.76575E+00 rms(broyden)= 0.76410E+00
rms(prec ) = 0.83934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
1.1841 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3699.28306637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65826971
PAW double counting = 2629.99517150 -2619.43466380
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.47415423
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99996354 eV
energy without entropy = -100.94354458 energy(sigma->0) = -100.98115722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.7678563E+00 (-0.9005158E+00)
number of electron 44.9999932 magnetization
augmentation part 1.6670988 magnetization
Broyden mixing:
rms(total) = 0.50513E+00 rms(broyden)= 0.50377E+00
rms(prec ) = 0.54335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
1.8038 1.0111 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3713.90335348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.79303644
PAW double counting = 3018.11069200 -3007.57608528
entropy T*S EENTRO = -0.03599004
eigenvalues EBANDS = -579.21530546
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23210722 eV
energy without entropy = -100.19611717 energy(sigma->0) = -100.22011054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.5011150E+00 (-0.1130908E+00)
number of electron 44.9999931 magnetization
augmentation part 1.6778913 magnetization
Broyden mixing:
rms(total) = 0.16439E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.18717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.1993 1.0285 1.0285 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3732.03009705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.10065666
PAW double counting = 3457.61507718 -3447.08693999
entropy T*S EENTRO = -0.03196302
eigenvalues EBANDS = -561.89262464
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73099224 eV
energy without entropy = -99.69902922 energy(sigma->0) = -99.72033790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.8024531E-01 (-0.4649056E-01)
number of electron 44.9999932 magnetization
augmentation part 1.6645619 magnetization
Broyden mixing:
rms(total) = 0.78883E-01 rms(broyden)= 0.78556E-01
rms(prec ) = 0.97592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.1897 1.1641 0.4698 0.8121 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3744.28749214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.74086791
PAW double counting = 3624.51964539 -3613.99413404
entropy T*S EENTRO = -0.03147586
eigenvalues EBANDS = -550.19305681
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.65074693 eV
energy without entropy = -99.61927107 energy(sigma->0) = -99.64025498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1462604E-01 (-0.7602564E-02)
number of electron 44.9999932 magnetization
augmentation part 1.6650548 magnetization
Broyden mixing:
rms(total) = 0.51151E-01 rms(broyden)= 0.51076E-01
rms(prec ) = 0.67125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.1327 1.3224 1.3224 0.4727 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3746.30563804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.77753686
PAW double counting = 3619.71759420 -3609.16702399
entropy T*S EENTRO = -0.03632691
eigenvalues EBANDS = -548.21716162
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63612089 eV
energy without entropy = -99.59979398 energy(sigma->0) = -99.62401192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.9764513E-02 (-0.9011255E-02)
number of electron 44.9999931 magnetization
augmentation part 1.6760967 magnetization
Broyden mixing:
rms(total) = 0.58006E-01 rms(broyden)= 0.57890E-01
rms(prec ) = 0.74657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.1124 2.1124 1.1385 0.8975 0.8975 0.4790 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3751.03721140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.88816915
PAW double counting = 3606.58257021 -3596.00958006
entropy T*S EENTRO = -0.03049201
eigenvalues EBANDS = -543.61471088
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62635637 eV
energy without entropy = -99.59586437 energy(sigma->0) = -99.61619237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1185789E-01 (-0.6291845E-02)
number of electron 44.9999932 magnetization
augmentation part 1.6659730 magnetization
Broyden mixing:
rms(total) = 0.26930E-01 rms(broyden)= 0.26741E-01
rms(prec ) = 0.36697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.2272 2.2272 1.0793 1.0793 0.8636 0.8636 0.4936 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3754.55266715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.98374508
PAW double counting = 3602.16777284 -3591.58806866
entropy T*S EENTRO = -0.03740076
eigenvalues EBANDS = -540.18277845
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.61449849 eV
energy without entropy = -99.57709773 energy(sigma->0) = -99.60203157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1322742E-02 (-0.7305685E-03)
number of electron 44.9999931 magnetization
augmentation part 1.6666533 magnetization
Broyden mixing:
rms(total) = 0.11258E-01 rms(broyden)= 0.11250E-01
rms(prec ) = 0.21756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.7907 2.4979 1.3779 0.9875 0.9875 0.9669 0.9669 0.4854 0.5444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3756.40799977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.01516631
PAW double counting = 3598.04489026 -3587.46183365
entropy T*S EENTRO = -0.03574507
eigenvalues EBANDS = -538.36519792
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.61582123 eV
energy without entropy = -99.58007616 energy(sigma->0) = -99.60390621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.4972738E-02 (-0.5031890E-03)
number of electron 44.9999931 magnetization
augmentation part 1.6673051 magnetization
Broyden mixing:
rms(total) = 0.71750E-02 rms(broyden)= 0.71679E-02
rms(prec ) = 0.12950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
3.6846 2.3824 1.9544 1.0366 1.0366 0.9653 0.9653 0.7631 0.4844 0.5606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3760.18333208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.08066383
PAW double counting = 3592.63689856 -3582.04747627
entropy T*S EENTRO = -0.03486644
eigenvalues EBANDS = -534.66758018
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62079397 eV
energy without entropy = -99.58592753 energy(sigma->0) = -99.60917182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) :-0.6327590E-02 (-0.2359932E-03)
number of electron 44.9999931 magnetization
augmentation part 1.6669444 magnetization
Broyden mixing:
rms(total) = 0.10379E-01 rms(broyden)= 0.10371E-01
rms(prec ) = 0.13398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
4.5974 2.4187 1.9148 1.5863 1.0607 1.0607 0.9167 0.9167 0.8500 0.4853
0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3762.24274719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.10709275
PAW double counting = 3591.61978357 -3581.03234260
entropy T*S EENTRO = -0.03450501
eigenvalues EBANDS = -532.63930169
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62712156 eV
energy without entropy = -99.59261655 energy(sigma->0) = -99.61561989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7253553E-02 (-0.3026040E-03)
number of electron 44.9999932 magnetization
augmentation part 1.6649134 magnetization
Broyden mixing:
rms(total) = 0.80867E-02 rms(broyden)= 0.80453E-02
rms(prec ) = 0.97943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
4.8875 2.6384 1.8717 1.6705 1.2026 1.2026 0.9030 0.9030 0.9221 0.9221
0.4857 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3763.43251669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.10707807
PAW double counting = 3591.71240268 -3581.12508749
entropy T*S EENTRO = -0.03722783
eigenvalues EBANDS = -531.45392246
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63437511 eV
energy without entropy = -99.59714728 energy(sigma->0) = -99.62196584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3940487E-02 (-0.6235090E-04)
number of electron 44.9999932 magnetization
augmentation part 1.6654276 magnetization
Broyden mixing:
rms(total) = 0.96128E-02 rms(broyden)= 0.95999E-02
rms(prec ) = 0.11171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
6.0443 3.0977 2.2440 1.4720 1.4720 1.1096 1.1096 0.9138 0.9138 0.8463
0.8463 0.4856 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3763.63780058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09870684
PAW double counting = 3591.96236018 -3581.37442427
entropy T*S EENTRO = -0.03632810
eigenvalues EBANDS = -531.24572829
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63831560 eV
energy without entropy = -99.60198750 energy(sigma->0) = -99.62620623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3001362E-02 (-0.2206172E-03)
number of electron 44.9999931 magnetization
augmentation part 1.6669302 magnetization
Broyden mixing:
rms(total) = 0.67165E-02 rms(broyden)= 0.66762E-02
rms(prec ) = 0.77630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
6.4438 3.1910 2.2210 1.9333 1.0295 1.0295 1.0357 1.0357 0.8917 0.8917
0.8187 0.8187 0.4855 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3763.90340540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09614963
PAW double counting = 3593.06482891 -3582.47754333
entropy T*S EENTRO = -0.03435265
eigenvalues EBANDS = -530.98189273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64131696 eV
energy without entropy = -99.60696431 energy(sigma->0) = -99.62986608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7324018E-03 (-0.2632875E-04)
number of electron 44.9999931 magnetization
augmentation part 1.6661278 magnetization
Broyden mixing:
rms(total) = 0.13081E-02 rms(broyden)= 0.12894E-02
rms(prec ) = 0.18412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
7.4683 3.6541 2.2559 2.2559 1.6503 1.0429 1.0429 0.9398 0.9398 1.0225
1.0225 0.4855 0.5441 0.8341 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3763.98095692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09586407
PAW double counting = 3593.03203692 -3582.44473305
entropy T*S EENTRO = -0.03549034
eigenvalues EBANDS = -530.90366864
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64204936 eV
energy without entropy = -99.60655902 energy(sigma->0) = -99.63021925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1736603E-02 (-0.1577211E-04)
number of electron 44.9999931 magnetization
augmentation part 1.6659431 magnetization
Broyden mixing:
rms(total) = 0.10965E-02 rms(broyden)= 0.10850E-02
rms(prec ) = 0.12938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
7.7567 4.1774 2.5645 2.2535 1.8445 0.9538 0.9538 1.1354 1.1354 0.9412
0.9412 0.4855 0.5440 0.8671 0.8671 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.02201476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09310571
PAW double counting = 3592.89099914 -3582.30333977
entropy T*S EENTRO = -0.03584388
eigenvalues EBANDS = -530.86159102
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64378597 eV
energy without entropy = -99.60794209 energy(sigma->0) = -99.63183801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5055335E-03 (-0.2579242E-05)
number of electron 44.9999931 magnetization
augmentation part 1.6658192 magnetization
Broyden mixing:
rms(total) = 0.11577E-02 rms(broyden)= 0.11568E-02
rms(prec ) = 0.13395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
8.5219 4.4769 2.6587 2.6587 1.7388 1.7388 1.0355 1.0355 1.0934 1.0934
0.9291 0.9291 0.8792 0.8534 0.8534 0.4855 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.05419984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09342629
PAW double counting = 3592.86009759 -3582.27251033
entropy T*S EENTRO = -0.03587852
eigenvalues EBANDS = -530.83012531
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64429150 eV
energy without entropy = -99.60841298 energy(sigma->0) = -99.63233199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2630627E-03 (-0.2758977E-05)
number of electron 44.9999931 magnetization
augmentation part 1.6660589 magnetization
Broyden mixing:
rms(total) = 0.88292E-03 rms(broyden)= 0.87511E-03
rms(prec ) = 0.98152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
8.4952 4.8564 2.9135 2.3219 2.1075 1.0141 1.0141 1.2229 1.2229 1.2186
1.2186 0.9232 0.9232 0.4855 0.5441 0.8467 0.8467 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.02906770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09181913
PAW double counting = 3592.58264462 -3581.99492328
entropy T*S EENTRO = -0.03548380
eigenvalues EBANDS = -530.85444215
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64455456 eV
energy without entropy = -99.60907076 energy(sigma->0) = -99.63272663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7096325E-04 (-0.5378775E-06)
number of electron 44.9999931 magnetization
augmentation part 1.6659973 magnetization
Broyden mixing:
rms(total) = 0.24009E-03 rms(broyden)= 0.23905E-03
rms(prec ) = 0.29324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
8.6269 5.2522 3.1042 2.5044 2.1964 1.4770 1.4770 1.0502 1.0502 1.1879
1.1879 0.9246 0.9246 0.4855 0.5441 0.8954 0.8954 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.02737435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09181725
PAW double counting = 3592.70466196 -3582.11691677
entropy T*S EENTRO = -0.03561438
eigenvalues EBANDS = -530.85609786
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64462553 eV
energy without entropy = -99.60901115 energy(sigma->0) = -99.63275407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6588868E-04 (-0.2216214E-06)
number of electron 44.9999931 magnetization
augmentation part 1.6659862 magnetization
Broyden mixing:
rms(total) = 0.15846E-03 rms(broyden)= 0.15730E-03
rms(prec ) = 0.19571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
8.5443 5.6387 3.0694 2.6287 2.1591 1.9053 1.6330 1.0231 1.0231 1.1612
1.1612 0.4855 0.5441 0.9262 0.9262 0.9749 0.9749 0.8714 0.8350 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.02692069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09161029
PAW double counting = 3592.65929863 -3582.07156807
entropy T*S EENTRO = -0.03565831
eigenvalues EBANDS = -530.85635188
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64469141 eV
energy without entropy = -99.60903310 energy(sigma->0) = -99.63280531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2755787E-04 (-0.5865566E-07)
number of electron 44.9999931 magnetization
augmentation part 1.6659873 magnetization
Broyden mixing:
rms(total) = 0.15668E-03 rms(broyden)= 0.15622E-03
rms(prec ) = 0.17460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9311
8.7418 6.0349 3.8102 2.6855 2.2591 2.2591 1.3942 1.3942 1.0497 1.0497
1.2150 1.2150 0.4855 0.5441 0.9308 0.9308 0.9973 0.9973 0.8886 0.8349
0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.03159547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09164335
PAW double counting = 3592.65886267 -3582.07116719
entropy T*S EENTRO = -0.03566562
eigenvalues EBANDS = -530.85169532
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64471897 eV
energy without entropy = -99.60905335 energy(sigma->0) = -99.63283043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2163173E-04 (-0.4602240E-07)
number of electron 44.9999931 magnetization
augmentation part 1.6659783 magnetization
Broyden mixing:
rms(total) = 0.69380E-04 rms(broyden)= 0.69221E-04
rms(prec ) = 0.79204E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
8.8767 6.1667 4.0980 2.6060 2.4874 1.8689 1.6228 1.6228 1.2397 1.2397
1.0424 1.0424 0.4855 0.5441 0.9317 0.9317 1.0278 1.0278 0.8470 0.8470
0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.03817503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09178604
PAW double counting = 3592.66085471 -3582.07319565
entropy T*S EENTRO = -0.03565236
eigenvalues EBANDS = -530.84525693
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64474060 eV
energy without entropy = -99.60908824 energy(sigma->0) = -99.63285648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4197476E-05 (-0.9946718E-08)
number of electron 44.9999931 magnetization
augmentation part 1.6659783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2327.58613190
-Hartree energ DENC = -3764.03707836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.09175059
PAW double counting = 3592.67371440 -3582.08603643
entropy T*S EENTRO = -0.03564493
eigenvalues EBANDS = -530.84634868
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64474480 eV
energy without entropy = -99.60909987 energy(sigma->0) = -99.63286316
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5100 2 -79.1600 3 -80.7511 4 -59.0119 5 -58.7576
6 -59.7576 7 -58.6329 8 -41.6597 9 -41.3263 10 -40.4867
11 -42.2661 12 -42.1960 13 -42.1982 14 -42.0572 15 -41.9173
16 -42.0904 17 -42.1690 18 -42.1833 19 -42.1977 20 -41.3542
E-fermi : -6.1208 XC(G=0): -0.6172 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3550 2.00000
2 -22.3669 2.00000
3 -17.7410 2.00000
4 -17.1160 2.00000
5 -16.7825 2.00000
6 -16.1279 2.00000
7 -12.5791 2.00000
8 -11.0060 2.00000
9 -10.9915 2.00000
10 -10.4903 2.00000
11 -10.2947 2.00000
12 -10.0279 2.00000
13 -9.9385 2.00000
14 -9.7096 2.00000
15 -9.3791 2.00000
16 -9.1893 2.00000
17 -8.2642 2.00000
18 -7.8725 2.00000
19 -7.3414 2.00000
20 -6.8418 2.00000
21 -6.6297 2.00189
22 -6.3156 2.04442
23 -6.1153 0.95368
24 -2.4274 -0.00000
25 -0.6492 0.00000
26 -0.1444 0.00000
27 -0.0203 0.00000
28 0.2221 0.00000
29 0.3044 0.00000
30 0.4100 0.00000
31 0.4590 0.00000
32 0.5755 0.00000
33 0.6741 0.00000
34 0.7637 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
19.619 27.379 -0.012 -0.003 -0.011 -0.022 -0.005 -0.020
27.379 38.213 -0.016 -0.004 -0.015 -0.030 -0.007 -0.028
-0.012 -0.016 4.356 -0.000 0.001 8.127 -0.000 0.002
-0.003 -0.004 -0.000 4.355 0.001 -0.000 8.124 0.002
-0.011 -0.015 0.001 0.001 4.356 0.002 0.002 8.126
-0.022 -0.030 8.127 -0.000 0.002 15.170 -0.000 0.004
-0.005 -0.007 -0.000 8.124 0.002 -0.000 15.164 0.003
-0.020 -0.028 0.002 0.002 8.126 0.004 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
10.372 -5.176 -0.363 1.123 1.104 0.148 -0.493 -0.488
-5.176 2.781 0.331 -0.765 -0.687 -0.118 0.319 0.299
-0.363 0.331 5.270 0.224 1.076 -1.682 -0.071 -0.459
1.123 -0.765 0.224 4.400 0.651 -0.070 -1.246 -0.263
1.104 -0.687 1.076 0.651 5.088 -0.457 -0.264 -1.549
0.148 -0.118 -1.682 -0.070 -0.457 0.561 0.025 0.187
-0.493 0.319 -0.071 -1.246 -0.264 0.025 0.373 0.107
-0.488 0.299 -0.459 -0.263 -1.549 0.187 0.107 0.501
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 627.74895 945.24523 754.59125 13.08446 -266.99870 95.38653
Hartree 1125.11828 1388.83445 1250.08536 3.83821 -192.63256 45.23816
E(xc) -171.05772 -170.86940 -171.08103 0.02070 -0.31610 0.19005
Local -2200.07737 -2772.15849 -2449.07218 -16.41750 453.03484 -135.77375
n-local -60.15396 -63.73035 -61.40303 -0.04379 0.52012 0.88051
augment 7.91470 8.02897 7.75209 0.28192 0.10566 -0.03608
Kinetic 657.96643 659.63223 663.08036 -1.67486 6.30011 -5.99797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8551845 -3.3318495 -4.3616652 -0.9108568 0.0133701 -0.1125581
in kB -3.8648734 -1.1862697 -1.5529247 -0.3243009 0.0047603 -0.0400751
external PRESSURE = -2.2013560 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.489E+02 -.462E+02 0.515E+02 -.439E+02 0.501E+02 -.495E+02 -.497E+01 -.384E+01 -.183E+01 0.616E-03 0.336E-03 0.362E-03
-.146E+03 -.159E+03 -.109E+03 0.171E+03 0.177E+03 0.125E+03 -.260E+02 -.172E+02 -.160E+02 0.432E-03 0.116E-03 0.158E-03
0.150E+03 0.139E+03 0.603E+02 -.175E+03 -.149E+03 -.811E+02 0.246E+02 0.959E+01 0.208E+02 0.142E-03 0.953E-04 0.196E-04
-.123E+03 -.171E+02 -.524E+01 0.122E+03 0.177E+02 0.499E+01 0.300E+01 -.459E+00 -.112E+01 0.340E-04 0.396E-04 0.441E-04
0.117E+03 -.815E+02 -.151E+02 -.116E+03 0.813E+02 0.151E+02 -.301E+00 0.193E+00 0.280E-01 0.581E-04 0.239E-03 0.151E-03
-.406E+02 0.146E+03 -.137E+03 0.440E+02 -.149E+03 0.142E+03 -.335E+01 0.343E+01 -.504E+01 0.230E-03 0.115E-03 0.695E-04
-.146E+01 -.632E+01 0.138E+03 0.131E+01 0.644E+01 -.137E+03 0.116E+00 -.808E-01 -.710E+00 0.247E-03 0.100E-03 -.138E-03
-.197E+02 0.481E+02 -.235E+02 0.196E+02 -.527E+02 0.257E+02 0.528E+00 0.497E+01 -.237E+01 0.162E-04 0.454E-04 -.684E-05
-.195E+02 0.112E+01 0.535E+02 0.195E+02 -.128E+01 -.571E+02 0.305E+00 0.207E+00 0.496E+01 0.197E-04 0.929E-05 0.461E-04
-.341E+02 -.598E+01 -.163E+01 0.315E+02 0.564E+01 0.168E+01 -.779E+00 -.138E+00 -.176E-01 -.449E-04 -.133E-04 -.779E-06
0.702E+02 0.110E+02 0.234E+02 -.745E+02 -.135E+02 -.258E+02 0.431E+01 0.247E+01 0.238E+01 -.379E-04 0.173E-04 -.833E-05
0.319E+02 -.198E+02 -.633E+02 -.327E+02 0.201E+02 0.687E+02 0.757E+00 -.307E+00 -.547E+01 0.367E-04 0.410E-04 0.785E-04
0.140E+02 -.696E+02 0.190E+02 -.132E+02 0.746E+02 -.210E+02 -.779E+00 -.507E+01 0.202E+01 0.458E-04 0.730E-04 0.459E-05
-.118E+02 0.793E+02 0.328E+01 0.125E+02 -.846E+02 -.490E+01 -.768E+00 0.533E+01 0.162E+01 0.491E-04 -.851E-04 -.105E-04
-.593E+02 0.385E+01 -.400E+02 0.642E+02 -.157E+01 0.415E+02 -.493E+01 -.229E+01 -.150E+01 0.134E-03 0.911E-04 0.354E-04
0.359E+02 0.204E+02 -.690E+02 -.392E+02 -.204E+02 0.734E+02 0.328E+01 0.547E-01 -.446E+01 -.210E-04 0.888E-05 0.108E-03
-.577E+01 -.564E+02 0.475E+02 0.633E+01 0.615E+02 -.495E+02 -.562E+00 -.509E+01 0.204E+01 0.519E-04 0.924E-04 -.238E-04
-.502E+02 0.313E+02 0.393E+02 0.548E+02 -.342E+02 -.403E+02 -.464E+01 0.286E+01 0.941E+00 0.109E-03 -.201E-04 -.100E-04
0.466E+02 0.271E+02 0.518E+02 -.509E+02 -.297E+02 -.541E+02 0.426E+01 0.259E+01 0.231E+01 -.234E-04 -.266E-04 -.636E-04
-.126E+01 -.390E+02 -.205E+02 -.151E+01 0.424E+02 0.224E+02 0.389E+01 -.331E+01 -.189E+01 -.427E-04 -.158E-04 0.567E-06
-----------------------------------------------------------------------------------------------
0.193E+01 0.605E+01 0.337E+01 0.515E-13 0.000E+00 0.924E-13 -.194E+01 -.606E+01 -.337E+01 0.205E-02 0.126E-02 0.816E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10413 7.18475 7.12998 0.063307 0.124436 0.122491
8.33631 7.89711 7.86189 -0.144741 -0.073421 -0.089080
6.70232 5.62017 7.57323 0.019968 0.024020 0.021482
11.37578 7.29524 7.35898 1.483105 0.089781 -1.371401
5.50453 8.21554 7.47635 0.128827 0.034348 0.016275
7.33253 4.90552 8.63204 0.048523 0.008346 0.013554
7.35932 7.07214 5.24379 -0.029522 0.035816 0.006696
11.27829 6.29920 7.82867 0.447349 0.338255 -0.106488
11.30128 7.23737 6.21849 0.310325 0.049900 1.411612
13.29591 7.68306 7.46391 -3.429423 -0.478874 0.037074
4.65147 7.71903 6.99438 0.041945 -0.038998 -0.009613
5.35540 8.27014 8.56335 0.014493 -0.009214 -0.049825
5.66198 9.22327 7.06567 -0.003651 -0.072872 0.027325
7.48157 3.86240 8.31023 -0.009276 0.016499 0.005630
8.30119 5.35335 8.91759 -0.087727 -0.007319 -0.049645
6.67413 4.89859 9.51928 -0.001187 -0.000938 -0.013287
7.46434 8.08906 4.84208 -0.004713 -0.025116 0.017750
8.27862 6.50239 5.06248 0.033387 -0.021012 -0.032154
6.50230 6.55779 4.78877 -0.002585 -0.002081 0.009787
10.61034 8.00764 7.76411 1.121595 0.008443 0.031818
-----------------------------------------------------------------------------------
total drift: -0.009343 -0.003727 0.000817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -99.6447448010 eV
energy without entropy= -99.6090998744 energy(sigma->0) = -99.63286316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.680 0.980 0.328 1.988
2 1.282 2.779 0.007 4.068
3 1.246 2.912 0.012 4.170
4 0.679 1.325 0.015 2.019
5 0.675 1.472 0.017 2.165
6 0.667 1.449 0.040 2.156
7 0.675 1.484 0.017 2.176
8 0.161 0.002 0.000 0.163
9 0.154 0.002 0.000 0.156
10 0.099 0.000 0.000 0.099
11 0.161 0.002 0.000 0.164
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.163
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.153 0.002 0.000 0.156
--------------------------------------------------
tot 7.94 12.43 0.44 20.80