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 16:08:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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
MAGMOM = 34*0 0.107
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 = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 0.642 0.624 0.496- 16 2.63
2 0.545 0.469 0.199- 7 1.86
3 0.814 0.725 0.117- 19 2.16
4 0.067 0.230 0.214-
5 0.750 0.016 0.983-
6 0.691 0.604 0.244-
7 0.450 0.382 0.192- 2 1.86 26 2.01 20 2.07 23 2.60
8 0.483 0.725 0.853- 24 2.61
9 0.760 0.379 0.659- 28 1.80 12 2.14 13 2.65
10 0.902 0.506 0.009- 34 0.74 14 2.37 27 2.57
11 0.810 0.355 0.181- 27 1.75
12 0.858 0.277 0.658- 9 2.14 17 2.38 25 2.51
13 0.938 0.439 0.480- 16 2.32 9 2.65
14 0.637 0.512 0.896- 10 2.37
15 0.005 0.288 0.978- 25 1.67 23 1.97
16 0.939 0.557 0.475- 13 2.32 1 2.63
17 0.074 0.191 0.640- 12 2.38
18 0.257 0.865 0.214-
19 0.930 0.759 0.946- 24 2.15 3 2.16
20 0.215 0.391 0.284- 7 2.07 27 2.26 23 2.48
21 0.199 0.538 0.745- 32 2.07
22 0.272 0.669 0.045-
23 0.171 0.343 0.074- 15 1.97 26 2.33 27 2.40 20 2.48 7 2.60
24 0.777 0.780 0.785- 19 2.15 8 2.61
25 0.847 0.312 0.881- 15 1.67 31 1.87 12 2.51
26 0.436 0.289 0.111- 7 2.01 23 2.33 30 2.53
27 0.971 0.418 0.177- 11 1.75 20 2.26 23 2.40 10 2.57
28 0.541 0.347 0.645- 9 1.80
29 0.342 0.749 0.570-
30 0.341 0.217 0.930- 26 2.53 31 2.56
31 0.660 0.252 0.899- 25 1.87 30 2.56
32 0.954 0.579 0.719- 21 2.07
33 0.388 0.034 0.219-
34 0.923 0.475 0.972- 10 0.74
35 0.540 0.162 0.129-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.642484460 0.623676610 0.496223970
0.544798620 0.468556350 0.199474040
0.813609600 0.724599590 0.116877800
0.067129880 0.229657950 0.213689790
0.750403810 0.016154520 0.983300600
0.690841180 0.604038690 0.244466840
0.450309200 0.381581880 0.191617210
0.482546110 0.725323690 0.853329410
0.760273350 0.379162020 0.659449640
0.902088980 0.506003690 0.008809110
0.810483910 0.355073590 0.180945710
0.857709990 0.276946710 0.658029360
0.937735460 0.439189050 0.480105230
0.637124400 0.511646250 0.896414790
0.005185230 0.288464970 0.977699490
0.939361120 0.557194290 0.475192510
0.074237060 0.190580230 0.639724580
0.256932610 0.864912460 0.214206630
0.930118740 0.759424320 0.946423390
0.215349860 0.391277650 0.283519370
0.199078810 0.537502420 0.744890330
0.271598690 0.669402490 0.045442370
0.171294300 0.343490490 0.073745960
0.777043580 0.779964410 0.784663360
0.846737870 0.312011550 0.880882320
0.436311650 0.289425460 0.111101730
0.971481680 0.417930840 0.177393270
0.541481250 0.346534900 0.645084190
0.341969420 0.748964190 0.570104940
0.340516370 0.217275460 0.930450310
0.659534590 0.251921320 0.899346170
0.954247080 0.579007950 0.718809670
0.387961830 0.034140290 0.218874880
0.923354120 0.475170660 0.972239910
0.540186760 0.161748850 0.128931180
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
----------------------------------------------------------------------------------------
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= 88
number of dos NEDOS = 301 number of ions NIONS = 35
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 1 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 = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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)
0.64248446 0.62367661 0.49622397
0.54479862 0.46855635 0.19947404
0.81360960 0.72459959 0.11687780
0.06712988 0.22965795 0.21368979
0.75040381 0.01615452 0.98330060
0.69084118 0.60403869 0.24446684
0.45030920 0.38158188 0.19161721
0.48254611 0.72532369 0.85332941
0.76027335 0.37916202 0.65944964
0.90208898 0.50600369 0.00880911
0.81048391 0.35507359 0.18094571
0.85770999 0.27694671 0.65802936
0.93773546 0.43918905 0.48010523
0.63712440 0.51164625 0.89641479
0.00518523 0.28846497 0.97769949
0.93936112 0.55719429 0.47519251
0.07423706 0.19058023 0.63972458
0.25693261 0.86491246 0.21420663
0.93011874 0.75942432 0.94642339
0.21534986 0.39127765 0.28351937
0.19907881 0.53750242 0.74489033
0.27159869 0.66940249 0.04544237
0.17129430 0.34349049 0.07374596
0.77704358 0.77996441 0.78466336
0.84673787 0.31201155 0.88088232
0.43631165 0.28942546 0.11110173
0.97148168 0.41793084 0.17739327
0.54148125 0.34653490 0.64508419
0.34196942 0.74896419 0.57010494
0.34051637 0.21727546 0.93045031
0.65953459 0.25192132 0.89934617
0.95424708 0.57900795 0.71880967
0.38796183 0.03414029 0.21887488
0.92335412 0.47517066 0.97223991
0.54018676 0.16174885 0.12893118
position of ions in cartesian coordinates (Angst):
4.92342267 12.26341555 5.37770818
4.17484630 9.21327037 2.16175203
6.23477173 14.24787420 1.26663511
0.51442298 4.51578724 2.31581181
5.75041944 0.31764794 10.65628426
5.29398505 11.87727317 2.64935071
3.45076443 7.50308266 2.07660553
3.69779910 14.26211225 9.24775268
5.82605071 7.45550072 7.14662721
6.91279806 9.94960116 0.09546662
6.21081925 6.98184751 1.96095571
6.57271742 5.44563085 7.13123526
7.18596060 8.63581821 5.20302520
4.88234799 10.06055138 9.71468015
0.03973494 5.67211555 10.59558357
7.19841820 10.95616704 5.14978478
0.56888601 3.74739812 6.93286160
1.96890028 17.00686019 2.32141294
7.12759292 14.93263635 10.25663635
1.65024751 7.69373156 3.07257313
1.52556083 10.56896383 8.07257018
2.08128792 13.16252810 0.49247078
1.31264535 6.75408785 0.79920414
5.95456266 15.33651819 8.50360084
6.48863697 6.13511431 9.54635073
3.34349981 5.69100176 1.20403833
7.44456126 8.21781590 1.92245699
4.14942497 6.81395039 6.99094509
2.62054586 14.72695776 6.17837546
2.60941099 4.27230910 10.08353193
5.05407952 4.95355411 9.74644827
7.31249080 11.38509122 7.78992728
2.97299030 0.67130394 2.37200398
7.07575496 9.34332820 10.53641669
4.13950516 3.18048381 1.39726072
--------------------------------------------------------------------------------------------------------
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 186671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1048 (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 : 1408
total energy-change (2. order) : 0.5382958E+03 (-0.3819304E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3644.82449815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47337402
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00778022
eigenvalues EBANDS = -165.58327418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 538.29579826 eV
energy without entropy = 538.28801804 energy(sigma->0) = 538.29320486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5738748E+03 (-0.5507586E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3644.82449815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47337402
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01164138
eigenvalues EBANDS = -739.43864210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.57899126 eV
energy without entropy = -35.56734988 energy(sigma->0) = -35.57511080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7697141E+02 (-0.7485058E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3644.82449815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47337402
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00974210
eigenvalues EBANDS = -816.41195189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.55040177 eV
energy without entropy = -112.54065967 energy(sigma->0) = -112.54715440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4401219E+01 (-0.4349390E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3644.82449815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47337402
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01110139
eigenvalues EBANDS = -820.81181176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.95162093 eV
energy without entropy = -116.94051954 energy(sigma->0) = -116.94792046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2237904E+00 (-0.2230594E+00)
number of electron 135.9999986 magnetization 0.1010285
augmentation part -7.7290310 magnetization 0.0357120
Broyden mixing:
rms(total) = 0.27477E+01 rms(broyden)= 0.27469E+01
rms(prec ) = 0.34550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3644.82449815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.47337402
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01153234
eigenvalues EBANDS = -821.03517123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.17541135 eV
energy without entropy = -117.16387901 energy(sigma->0) = -117.17156724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5561548E+01 (-0.2626145E+02)
number of electron 136.0000050 magnetization 0.1066268
augmentation part -8.5426523 magnetization -0.1017774
Broyden mixing:
rms(total) = 0.35747E+01 rms(broyden)= 0.35735E+01
rms(prec ) = 0.52868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3827.91331125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.60425911
PAW double counting = 5571.59468016 -5012.88231019
entropy T*S EENTRO = 0.00642455
eigenvalues EBANDS = -646.93874484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.73695889 eV
energy without entropy = -122.74338344 energy(sigma->0) = -122.73910040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2977792E+02 (-0.1638016E+02)
number of electron 135.9999990 magnetization 0.0998564
augmentation part -7.5590667 magnetization 0.0697848
Broyden mixing:
rms(total) = 0.14688E+01 rms(broyden)= 0.14673E+01
rms(prec ) = 0.19552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
1.3892 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3740.63764853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.06810244
PAW double counting = 6150.09010772 -5591.23327273
entropy T*S EENTRO = 0.00480199
eigenvalues EBANDS = -703.11548293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.95903513 eV
energy without entropy = -92.96383712 energy(sigma->0) = -92.96063580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1021879E+01 (-0.5255287E+01)
number of electron 135.9999984 magnetization 0.0928705
augmentation part -7.5536724 magnetization 0.0750863
Broyden mixing:
rms(total) = 0.10668E+01 rms(broyden)= 0.10666E+01
rms(prec ) = 0.13634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.7545 0.3192 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3754.55915838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.65663717
PAW double counting = 8233.75402825 -7675.36187702
entropy T*S EENTRO = -0.03420237
eigenvalues EBANDS = -689.07987094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.93715585 eV
energy without entropy = -91.90295348 energy(sigma->0) = -91.92575506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1782298E+01 (-0.1839248E+01)
number of electron 136.0000042 magnetization 0.0869696
augmentation part -8.6946508 magnetization 0.0385559
Broyden mixing:
rms(total) = 0.26164E+01 rms(broyden)= 0.26150E+01
rms(prec ) = 0.32631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
1.8671 0.6635 0.2757 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3767.44117324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.41977737
PAW double counting = 9387.91549103 -8829.89744168
entropy T*S EENTRO = 0.01475834
eigenvalues EBANDS = -678.89187271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71945385 eV
energy without entropy = -93.73421219 energy(sigma->0) = -93.72437329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2899083E+01 (-0.1263750E+01)
number of electron 135.9999990 magnetization 0.0846748
augmentation part -7.6268091 magnetization 0.0221590
Broyden mixing:
rms(total) = 0.73462E+00 rms(broyden)= 0.73155E+00
rms(prec ) = 0.11700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.8470 0.7840 0.4762 0.2839 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3774.63168541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.50160878
PAW double counting = 10203.23997068 -9645.33002347
entropy T*S EENTRO = -0.02392364
eigenvalues EBANDS = -668.57366167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82037050 eV
energy without entropy = -90.79644686 energy(sigma->0) = -90.81239596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3364952E+00 (-0.8092128E+00)
number of electron 135.9999989 magnetization 0.0818506
augmentation part -7.7008394 magnetization 0.0273496
Broyden mixing:
rms(total) = 0.60086E+00 rms(broyden)= 0.60070E+00
rms(prec ) = 0.86014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.8450 0.9186 0.6078 0.2556 0.2556 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3768.43796001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.29996047
PAW double counting = 10395.13899575 -9837.28012168
entropy T*S EENTRO = 0.00651473
eigenvalues EBANDS = -674.61190544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48387533 eV
energy without entropy = -90.49039006 energy(sigma->0) = -90.48604690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6930579E+00 (-0.1517054E+00)
number of electron 135.9999998 magnetization 0.0864795
augmentation part -7.8394979 magnetization -0.0596851
Broyden mixing:
rms(total) = 0.21932E+00 rms(broyden)= 0.21879E+00
rms(prec ) = 0.29457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
1.8023 1.0185 0.5897 0.3934 0.2915 0.2174 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3775.20805043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.11922009
PAW double counting = 10632.02047638 -10074.24581243
entropy T*S EENTRO = 0.00756528
eigenvalues EBANDS = -667.24633792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79081743 eV
energy without entropy = -89.79838271 energy(sigma->0) = -89.79333919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8714502E-01 (-0.8587650E-01)
number of electron 136.0000013 magnetization 0.0900828
augmentation part -8.1236121 magnetization -0.0793239
Broyden mixing:
rms(total) = 0.79362E+00 rms(broyden)= 0.79198E+00
rms(prec ) = 0.94980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.7687 1.1280 0.5422 0.5422 0.2835 0.1935 0.1935 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3775.11993418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.07125849
PAW double counting = 10624.91435213 -10067.15219580
entropy T*S EENTRO = -0.00781851
eigenvalues EBANDS = -667.44166937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87796244 eV
energy without entropy = -89.87014393 energy(sigma->0) = -89.87535627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8793174E-01 (-0.1283649E+00)
number of electron 136.0000001 magnetization 0.1130633
augmentation part -7.8974242 magnetization -0.3494577
Broyden mixing:
rms(total) = 0.24020E+00 rms(broyden)= 0.23792E+00
rms(prec ) = 0.29474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.7679 1.1378 0.5577 0.5577 0.2766 0.1880 0.1880 0.1266 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3775.07743025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.11059425
PAW double counting = 10628.61025686 -10070.83994559
entropy T*S EENTRO = 0.00527668
eigenvalues EBANDS = -667.37815594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79003070 eV
energy without entropy = -89.79530738 energy(sigma->0) = -89.79178960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1086440E+00 (-0.2380298E-01)
number of electron 135.9999999 magnetization 0.1157470
augmentation part -7.8640855 magnetization -0.1763207
Broyden mixing:
rms(total) = 0.18501E+00 rms(broyden)= 0.18457E+00
rms(prec ) = 0.23366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.7703 1.1244 0.4718 0.4718 0.5573 0.5573 0.2592 0.2433 0.1391 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3774.51652125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.10278013
PAW double counting = 10609.80021069 -10052.02628959
entropy T*S EENTRO = 0.01152457
eigenvalues EBANDS = -668.06538074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89867467 eV
energy without entropy = -89.91019924 energy(sigma->0) = -89.90251619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9479930E-01 (-0.2558049E-01)
number of electron 136.0000002 magnetization 0.1099053
augmentation part -7.9117337 magnetization 0.3742360
Broyden mixing:
rms(total) = 0.27685E+00 rms(broyden)= 0.27561E+00
rms(prec ) = 0.31706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5228
1.7707 1.1227 0.4794 0.4794 0.5568 0.5568 0.2566 0.2464 0.1388 0.1165
0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3774.86668193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.00745858
PAW double counting = 10605.84003997 -10048.08124607
entropy T*S EENTRO = -0.00196343
eigenvalues EBANDS = -667.87672571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99347396 eV
energy without entropy = -89.99151054 energy(sigma->0) = -89.99281949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3869030E-02 (-0.1952800E-02)
number of electron 136.0000002 magnetization 0.1014752
augmentation part -7.9234269 magnetization 0.4464842
Broyden mixing:
rms(total) = 0.33607E+00 rms(broyden)= 0.33580E+00
rms(prec ) = 0.37284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
1.7584 1.1535 0.6962 0.6962 0.5667 0.5667 0.3772 0.2541 0.2541 0.1372
0.1148 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 295.91277409
-Hartree energ DENC = -3774.82667095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.99910279
PAW double counting = 10606.07738863 -10048.31851555
entropy T*S EENTRO = -0.00186402
eigenvalues EBANDS = -667.92140205
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98960493 eV
energy without entropy = -89.98774091 energy(sigma->0) = -89.98898359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------