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 2024.09.01 22:39:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
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 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 = 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 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 0.913 0.538 0.059- 19 2.30 3 2.41 14 2.46
2 0.849 0.302 0.389- 20 2.30 4 2.33 13 2.34 24 2.52
3 0.114 0.460 0.155- 8 2.34 7 2.37 17 2.38 1 2.41
4 0.129 0.309 0.305- 2 2.33 7 2.38 8 2.38 18 2.44
5 0.799 0.340 0.002- 10 2.35 14 2.36 23 2.38 7 2.38
6 0.924 0.456 0.500- 24 2.36 8 2.36 9 2.38 13 2.41
7 0.079 0.344 0.098- 21 2.34 3 2.37 4 2.38 5 2.38
8 0.149 0.426 0.361- 3 2.34 6 2.36 22 2.38 4 2.38
9 0.956 0.572 0.559- 27 2.37 6 2.38 11 2.43
10 0.760 0.261 0.842- 5 2.35 28 2.37 12 2.39 31 2.44
11 0.161 0.563 0.730- 16 2.33 9 2.43 25 2.57
12 0.998 0.228 0.712- 26 2.37 10 2.39 15 2.57
13 0.899 0.344 0.588- 31 2.31 2 2.34 15 2.39 6 2.41
14 0.830 0.448 0.912- 16 2.36 5 2.36 32 2.37 1 2.46
15 0.158 0.343 0.710- 13 2.39 29 2.40 16 2.48 26 2.52 12 2.57
16 0.099 0.455 0.807- 11 2.33 14 2.36 30 2.39 15 2.48
17 0.417 0.454 0.111- 19 2.29 30 2.30 3 2.38 23 2.46
18 0.328 0.237 0.423- 20 2.35 29 2.41 4 2.44
19 0.697 0.483 0.167- 17 2.29 1 2.30 24 2.37
20 0.565 0.289 0.323- 2 2.30 18 2.35 23 2.37
21 0.320 0.316 0.977- 26 2.33 7 2.34 30 2.35 23 2.38
22 0.434 0.428 0.448- 29 2.34 8 2.38 25 2.44 24 2.45
23 0.542 0.339 0.125- 20 2.37 5 2.38 21 2.38 17 2.46
24 0.721 0.418 0.351- 6 2.36 19 2.37 22 2.45 2 2.52
25 0.374 0.471 0.655- 32 2.13 33 2.19 22 2.44 11 2.57
26 0.266 0.238 0.820- 21 2.33 12 2.37 28 2.41 15 2.52
27 0.723 0.587 0.700- 34 1.62 33 1.64 9 2.37
28 0.536 0.221 0.710- 10 2.37 26 2.41 31 2.56
29 0.392 0.329 0.564- 22 2.34 15 2.40 18 2.41 31 2.42
30 0.368 0.428 0.907- 17 2.30 21 2.35 16 2.39 32 2.42
31 0.641 0.345 0.699- 13 2.31 32 2.31 29 2.42 10 2.44 28 2.56
32 0.602 0.455 0.765- 25 2.13 31 2.31 14 2.37 30 2.42
33 0.559 0.554 0.622- 27 1.64 25 2.19
34 0.706 0.623 0.834- 36 0.95 27 1.62
35 0.415 0.608 0.726-
36 0.769 0.601 0.899- 34 0.95
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.913282020 0.537638430 0.058511960
0.848941190 0.301996520 0.388530320
0.113570610 0.459637210 0.154875890
0.128791020 0.309484670 0.305364860
0.799185730 0.339629480 0.002322860
0.923616550 0.455852100 0.499989320
0.078633580 0.344252290 0.098316190
0.148786320 0.426488960 0.361036570
0.955558220 0.571717420 0.558925010
0.759841680 0.260649740 0.842334790
0.160860720 0.562872490 0.729508880
0.998117960 0.228288750 0.712065940
0.898622600 0.343647510 0.587946120
0.829809790 0.448180030 0.911600400
0.157801260 0.343326610 0.709979940
0.099370610 0.455323980 0.807369260
0.417447470 0.454106230 0.111446360
0.327789070 0.237246860 0.423026250
0.696909880 0.482507590 0.166923650
0.565256390 0.288988250 0.322873850
0.320317630 0.316309040 0.976941040
0.434113860 0.427501280 0.447645750
0.542266860 0.339279540 0.125172510
0.721492190 0.418337960 0.350897690
0.374415710 0.470930080 0.654536800
0.265927750 0.238494520 0.819723090
0.722500820 0.586772930 0.699669260
0.535702800 0.221383620 0.709545660
0.391709080 0.328823530 0.564465020
0.368438330 0.428158430 0.907343080
0.641496310 0.344635680 0.698558550
0.601596380 0.455238270 0.764946160
0.558827770 0.554342510 0.622151480
0.706226720 0.622616800 0.833875730
0.414561480 0.608007510 0.726205100
0.769277210 0.600879220 0.898745020
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
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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
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 37
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91328202 0.53763843 0.05851196
0.84894119 0.30199652 0.38853032
0.11357061 0.45963721 0.15487589
0.12879102 0.30948467 0.30536486
0.79918573 0.33962948 0.00232286
0.92361655 0.45585210 0.49998932
0.07863358 0.34425229 0.09831619
0.14878632 0.42648896 0.36103657
0.95555822 0.57171742 0.55892501
0.75984168 0.26064974 0.84233479
0.16086072 0.56287249 0.72950888
0.99811796 0.22828875 0.71206594
0.89862260 0.34364751 0.58794612
0.82980979 0.44818003 0.91160040
0.15780126 0.34332661 0.70997994
0.09937061 0.45532398 0.80736926
0.41744747 0.45410623 0.11144636
0.32778907 0.23724686 0.42302625
0.69690988 0.48250759 0.16692365
0.56525639 0.28898825 0.32287385
0.32031763 0.31630904 0.97694104
0.43411386 0.42750128 0.44764575
0.54226686 0.33927954 0.12517251
0.72149219 0.41833796 0.35089769
0.37441571 0.47093008 0.65453680
0.26592775 0.23849452 0.81972309
0.72250082 0.58677293 0.69966926
0.53570280 0.22138362 0.70954566
0.39170908 0.32882353 0.56446502
0.36843833 0.42815843 0.90734308
0.64149631 0.34463568 0.69855855
0.60159638 0.45523827 0.76494616
0.55882777 0.55434251 0.62215148
0.70622672 0.62261680 0.83387573
0.41456148 0.60800751 0.72620510
0.76927721 0.60087922 0.89874502
position of ions in cartesian coordinates (Angst):
6.99857145 10.57163821 0.63410932
6.50552123 5.93818777 4.21060410
0.87030294 9.03789242 1.67843029
0.98693847 6.08542801 3.30931838
6.12424017 6.67816843 0.02517344
7.07776598 8.96346543 5.41851426
0.60257699 6.76906720 1.06547811
1.14016445 8.38609507 3.91264718
7.32253820 11.24173680 6.05721565
5.82274278 5.12518190 9.12860113
1.23269178 11.06781806 7.90587740
7.64867774 4.48886452 7.71684373
6.88623485 6.75717535 6.37172497
6.35891540 8.81260875 9.87925055
1.20924684 6.75086547 7.69423720
0.76148692 8.95308095 8.74967059
3.19894171 8.92913621 1.20777318
2.51188042 4.66500873 4.58444546
5.34049010 9.48759499 1.80899500
4.33161624 5.68240486 3.49906786
2.45462603 6.21961628 10.58736406
3.32665792 8.40600042 4.85125338
4.15544517 6.67128752 1.35652704
5.52886680 8.22582114 3.80276950
2.86918503 9.25994526 7.09338548
2.03783094 4.68954160 8.88355225
5.53659603 11.53777480 7.58249768
4.10514413 4.35308826 7.68953080
3.00170585 6.46568995 6.11725418
2.82337977 8.41892202 9.83311287
4.91585037 6.77660584 7.57046063
4.61009322 8.95139563 8.28992042
4.28235308 10.90009221 6.74241735
5.41188598 12.24257640 9.03692809
3.17682608 11.95531247 7.87007348
5.89504819 11.81514819 9.73993346
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 258497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3290. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1477 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6667991E+03 (-0.4142491E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13296.07774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.69830468
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00597573
eigenvalues EBANDS = -201.77142548
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.79910685 eV
energy without entropy = 666.80508258 energy(sigma->0) = 666.80109876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7479752E+03 (-0.7098964E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13296.07774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.69830468
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01264236
eigenvalues EBANDS = -949.73991713
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.17605142 eV
energy without entropy = -81.16340907 energy(sigma->0) = -81.17183731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.8977107E+02 (-0.8752428E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13296.07774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.69830468
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00688517
eigenvalues EBANDS = -1039.53051315
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.94711992 eV
energy without entropy = -170.95400509 energy(sigma->0) = -170.94941498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3590127E+01 (-0.3560124E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13296.07774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.69830468
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01302246
eigenvalues EBANDS = -1043.12677788
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.53724736 eV
energy without entropy = -174.55026982 energy(sigma->0) = -174.54158818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.1536312E+00 (-0.1535398E+00)
number of electron 142.0000014 magnetization 31.2909984
augmentation part -6.1183579 magnetization 27.0445384
Broyden mixing:
rms(total) = 0.27681E+01 rms(broyden)= 0.27677E+01
rms(prec ) = 0.28979E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13296.07774393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.69830468
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01335694
eigenvalues EBANDS = -1043.28074357
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.69087857 eV
energy without entropy = -174.70423551 energy(sigma->0) = -174.69533088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.2833524E+02 (-0.7098595E+01)
number of electron 142.0000011 magnetization 26.7967305
augmentation part -6.3843319 magnetization 22.3207293
Broyden mixing:
rms(total) = 0.16442E+01 rms(broyden)= 0.16438E+01
rms(prec ) = 0.17088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13409.55780951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.49558436
PAW double counting = 6613.22926726 -6055.70856011
entropy T*S EENTRO = -0.02404388
eigenvalues EBANDS = -920.57507807
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.35563979 eV
energy without entropy = -146.33159591 energy(sigma->0) = -146.34762516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.5383364E+00 (-0.1659191E+01)
number of electron 142.0000010 magnetization 22.3246136
augmentation part -6.4500700 magnetization 17.8092889
Broyden mixing:
rms(total) = 0.10930E+01 rms(broyden)= 0.10929E+01
rms(prec ) = 0.11411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
1.3859 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13457.56445555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.87261762
PAW double counting = 9741.20211909 -9184.56646796
entropy T*S EENTRO = 0.02284620
eigenvalues EBANDS = -873.81489641
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.81730336 eV
energy without entropy = -145.84014956 energy(sigma->0) = -145.82491876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.2098863E+01 (-0.4183479E+00)
number of electron 142.0000011 magnetization 17.6250967
augmentation part -6.3819904 magnetization 13.7028924
Broyden mixing:
rms(total) = 0.75327E+00 rms(broyden)= 0.75325E+00
rms(prec ) = 0.77781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.1846 0.9710 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13497.74425565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.30145777
PAW double counting = 12048.36845717 -11492.16359544
entropy T*S EENTRO = 0.00504820
eigenvalues EBANDS = -834.85653130
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.91616590 eV
energy without entropy = -147.92121410 energy(sigma->0) = -147.91784863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.4072183E+01 (-0.2173861E+00)
number of electron 142.0000012 magnetization 14.0369030
augmentation part -6.3517793 magnetization 10.8016895
Broyden mixing:
rms(total) = 0.54374E+00 rms(broyden)= 0.54372E+00
rms(prec ) = 0.54920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.4843 0.9933 0.7755 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13530.10746483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.50402401
PAW double counting = 13675.00184453 -13119.06706339
entropy T*S EENTRO = -0.00911574
eigenvalues EBANDS = -805.07869437
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.98834893 eV
energy without entropy = -151.97923319 energy(sigma->0) = -151.98531035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5027469E+01 (-0.1868909E+00)
number of electron 142.0000012 magnetization 9.1541584
augmentation part -6.3332551 magnetization 6.7653638
Broyden mixing:
rms(total) = 0.44508E+00 rms(broyden)= 0.44506E+00
rms(prec ) = 0.44944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.8135 1.3403 0.9666 0.7927 0.5912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13548.07849781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.82647945
PAW double counting = 14092.17914992 -13536.24455450
entropy T*S EENTRO = -0.01716371
eigenvalues EBANDS = -789.80444139
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.01581805 eV
energy without entropy = -156.99865435 energy(sigma->0) = -157.01009682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8077501E+01 (-0.4794270E+00)
number of electron 142.0000012 magnetization 3.8197781
augmentation part -6.3046851 magnetization 2.6374949
Broyden mixing:
rms(total) = 0.31183E+00 rms(broyden)= 0.31181E+00
rms(prec ) = 0.31750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
4.5638 2.1756 0.9016 0.9016 0.5930 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13559.43956573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.38876039
PAW double counting = 13907.03111035 -13350.90107920
entropy T*S EENTRO = -0.00306305
eigenvalues EBANDS = -782.16812963
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.09331878 eV
energy without entropy = -165.09025573 energy(sigma->0) = -165.09229777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.7360534E+01 (-0.6451098E+00)
number of electron 142.0000012 magnetization 2.9240769
augmentation part -6.2806583 magnetization 2.4861885
Broyden mixing:
rms(total) = 0.18535E+00 rms(broyden)= 0.18531E+00
rms(prec ) = 0.20296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
5.2390 2.2852 0.9516 0.9516 0.8698 0.6076 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13565.22514647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.77248570
PAW double counting = 13576.67201654 -13020.29714600
entropy T*S EENTRO = 0.02169178
eigenvalues EBANDS = -779.62895157
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.45385254 eV
energy without entropy = -172.47554431 energy(sigma->0) = -172.46108313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.2441550E+01 (-0.1757133E+00)
number of electron 142.0000012 magnetization 1.8204917
augmentation part -6.2807386 magnetization 1.5133048
Broyden mixing:
rms(total) = 0.12493E+00 rms(broyden)= 0.12490E+00
rms(prec ) = 0.14311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7472
6.2196 2.4877 1.2018 1.2018 0.8207 0.8207 0.6124 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13558.55195156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.51396926
PAW double counting = 13432.54346267 -12876.11221767
entropy T*S EENTRO = 0.02122862
eigenvalues EBANDS = -787.05812444
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.89540276 eV
energy without entropy = -174.91663138 energy(sigma->0) = -174.90247896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.1264268E+01 (-0.9685189E-01)
number of electron 142.0000012 magnetization 1.1201472
augmentation part -6.2831587 magnetization 0.9358232
Broyden mixing:
rms(total) = 0.94782E-01 rms(broyden)= 0.94744E-01
rms(prec ) = 0.10875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
6.6904 2.5207 1.1927 1.1927 0.8731 0.8731 0.7707 0.6165 0.6165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13545.24993721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.77647774
PAW double counting = 13227.17956819 -12670.65564608
entropy T*S EENTRO = 0.02044683
eigenvalues EBANDS = -800.45379365
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.15967078 eV
energy without entropy = -176.18011760 energy(sigma->0) = -176.16648638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.4425299E+00 (-0.2103480E-01)
number of electron 142.0000012 magnetization 0.6828484
augmentation part -6.2767082 magnetization 0.5681634
Broyden mixing:
rms(total) = 0.55641E-01 rms(broyden)= 0.55624E-01
rms(prec ) = 0.69731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7239
7.0446 2.5862 1.8197 1.0930 1.0930 0.8285 0.8285 0.7237 0.6107 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13540.19543224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.20174500
PAW double counting = 13216.14751597 -12659.62275910
entropy T*S EENTRO = 0.02034924
eigenvalues EBANDS = -805.52629843
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.60220069 eV
energy without entropy = -176.62254993 energy(sigma->0) = -176.60898377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.3554050E+00 (-0.1654582E-01)
number of electron 142.0000012 magnetization 0.4337928
augmentation part -6.2828781 magnetization 0.3723971
Broyden mixing:
rms(total) = 0.48703E-01 rms(broyden)= 0.48677E-01
rms(prec ) = 0.57833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
7.4748 2.6709 2.1776 1.0726 1.0726 0.8490 0.8490 0.7170 0.7170 0.5983
0.5983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9625.31880009
-Hartree energ DENC = -13531.59819774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.68926674
PAW double counting = 13182.22139537 -12625.71325066
entropy T*S EENTRO = 0.01932947
eigenvalues EBANDS = -813.97378429
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.95760570 eV
energy without entropy = -176.97693517 energy(sigma->0) = -176.96404886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------