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 2024.09.04 20:47:22
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 0.821 0.564 0.060- 36 1.49 3 2.58 19 2.59
2 0.832 0.270 0.315- 4 2.55 20 2.58 24 2.61
3 0.998 0.460 0.131- 14 2.14 8 2.26 17 2.43 1 2.58
4 0.124 0.323 0.257- 18 2.15 7 2.23 2 2.55 8 2.61
5 0.737 0.260 0.027- 32 2.46 7 2.55
6 0.815 0.487 0.432- 13 2.26 11 2.28 8 2.35 9 2.62
7 0.015 0.327 0.066- 14 1.83 4 2.23 21 2.35 5 2.55
8 0.066 0.446 0.333- 11 2.09 3 2.26 6 2.35 4 2.61
9 0.928 0.603 0.523- 6 2.62
10 0.673 0.226 0.778- 28 2.43 12 2.45 32 2.55 31 2.64
11 0.050 0.437 0.524- 29 2.03 13 2.08 8 2.09 6 2.28
12 0.916 0.180 0.657- 26 2.44 10 2.45 15 2.64
13 0.834 0.376 0.488- 11 2.08 6 2.26 15 2.65
14 0.844 0.389 0.029- 7 1.83 3 2.14 19 2.20 32 2.28 16 2.63
15 0.027 0.308 0.648- 27 2.38 16 2.45 26 2.47 12 2.64 13 2.65
16 0.984 0.394 0.808- 27 0.49 15 2.45 32 2.51 30 2.62 14 2.63 21 2.65
17 0.308 0.452 0.085- 3 2.43 23 2.47 30 2.53 19 2.61
18 0.299 0.259 0.360- 4 2.15 20 2.17
19 0.647 0.455 0.112- 14 2.20 24 2.20 1 2.59 17 2.61
20 0.517 0.302 0.258- 24 1.99 18 2.17 23 2.21 2 2.58
21 0.228 0.318 0.911- 7 2.35 23 2.36 30 2.42 26 2.43 16 2.65
22 0.371 0.516 0.383-
23 0.429 0.335 0.073- 20 2.21 21 2.36 17 2.47
24 0.670 0.384 0.267- 20 1.99 19 2.20 2 2.61
25 0.593 0.578 0.727-
26 0.163 0.220 0.781- 21 2.43 12 2.44 15 2.47 28 2.51
27 0.941 0.400 0.776- 16 0.49 15 2.38 32 2.40
28 0.426 0.178 0.667- 10 2.43 26 2.51
29 0.263 0.378 0.499- 11 2.03
30 0.304 0.433 0.855- 21 2.42 17 2.53 16 2.62
31 0.576 0.301 0.587- 10 2.64
32 0.692 0.346 0.866- 14 2.28 27 2.40 5 2.46 16 2.51 10 2.55
33 0.633 0.885 0.177-
34 0.886 0.533 0.785-
35 0.880 0.941 0.353-
36 0.702 0.550 0.954- 1 1.49
-----------------------------------------------------------------------------
| |
| 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)
0.821187090 0.564383650 0.060057390
0.832327650 0.269674870 0.315109270
0.997821350 0.459898900 0.131317410
0.124348790 0.322527450 0.256543840
0.736716710 0.259600100 0.026766050
0.814648510 0.487117860 0.432479720
0.015392160 0.327412690 0.065971940
0.065841040 0.446466790 0.332527440
0.927734740 0.602563420 0.523352570
0.673012250 0.226021600 0.777811930
0.050077100 0.437199850 0.524418580
0.916311220 0.180456600 0.657249930
0.833916970 0.376461030 0.488007610
0.844095830 0.388628910 0.028745310
0.027105740 0.307533460 0.647829440
0.983737000 0.393957540 0.807564320
0.308142140 0.451810390 0.085484370
0.299398050 0.258555390 0.360157360
0.646872490 0.455411170 0.112221340
0.516592130 0.302106590 0.258303120
0.227898220 0.317555170 0.911038220
0.371314900 0.515859570 0.383416530
0.428534740 0.335222110 0.073410330
0.669735400 0.383500510 0.266722160
0.593178060 0.578032040 0.726989810
0.162619470 0.220316130 0.780554080
0.941379040 0.400065620 0.775875900
0.426299710 0.178017310 0.667488030
0.263152620 0.377711780 0.499121740
0.303739560 0.433131550 0.854787130
0.575757390 0.300528960 0.586779330
0.691561310 0.345868440 0.866057620
0.633225840 0.885451730 0.177292510
0.885521690 0.532724860 0.784958780
0.880177960 0.941389970 0.352937300
0.701689090 0.550382060 0.954021650
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.82118709 0.56438365 0.06005739
0.83232765 0.26967487 0.31510927
0.99782135 0.45989890 0.13131741
0.12434879 0.32252745 0.25654384
0.73671671 0.25960010 0.02676605
0.81464851 0.48711786 0.43247972
0.01539216 0.32741269 0.06597194
0.06584104 0.44646679 0.33252744
0.92773474 0.60256342 0.52335257
0.67301225 0.22602160 0.77781193
0.05007710 0.43719985 0.52441858
0.91631122 0.18045660 0.65724993
0.83391697 0.37646103 0.48800761
0.84409583 0.38862891 0.02874531
0.02710574 0.30753346 0.64782944
0.98373700 0.39395754 0.80756432
0.30814214 0.45181039 0.08548437
0.29939805 0.25855539 0.36015736
0.64687249 0.45541117 0.11222134
0.51659213 0.30210659 0.25830312
0.22789822 0.31755517 0.91103822
0.37131490 0.51585957 0.38341653
0.42853474 0.33522211 0.07341033
0.66973540 0.38350051 0.26672216
0.59317806 0.57803204 0.72698981
0.16261947 0.22031613 0.78055408
0.94137904 0.40006562 0.77587590
0.42629971 0.17801731 0.66748803
0.26315262 0.37771178 0.49912174
0.30373956 0.43313155 0.85478713
0.57575739 0.30052896 0.58677933
0.69156131 0.34586844 0.86605762
0.63322584 0.88545173 0.17729251
0.88552169 0.53272486 0.78495878
0.88017796 0.94138997 0.35293730
0.70168909 0.55038206 0.95402165
position of ions in cartesian coordinates (Angst):
6.29283879 11.09753215 0.65085755
6.37821001 5.30264394 3.41492109
7.64640479 9.04303806 1.42312091
0.95289721 6.34188950 2.78023230
5.64553382 5.10454273 0.29007064
6.24273300 9.57824719 4.68689517
0.11795166 6.43794846 0.71495507
0.50454647 8.77892114 3.60368632
7.10932409 11.84826478 5.67170787
5.15736017 4.44428532 8.42935012
0.38374583 8.59670437 5.68326050
7.02178451 3.54833617 7.12278838
6.39038913 7.40239088 5.28866535
6.46839075 7.64164912 0.31152040
0.20771400 6.04706118 7.02069608
7.53847500 7.74642650 8.75178450
2.36132403 8.88399288 0.92641634
2.29431720 5.08400049 3.90311895
4.95704858 8.95479538 1.21617184
3.95869715 5.94035209 2.79929807
1.74640685 6.24411906 9.87315806
2.84542321 10.14339831 4.15518462
3.28390457 6.59150587 0.79556683
5.13224934 7.54080888 2.89053740
4.54558279 11.36590181 7.87857759
1.24616926 4.33209810 8.45906751
7.21388172 7.86653029 8.40836886
3.26677731 3.50037217 7.23374133
2.01656484 7.42698450 5.40911207
2.32758662 8.51670898 9.26355037
4.41208646 5.90933099 6.35908016
5.29950347 6.80084572 9.38569160
4.85247293 17.41072591 1.92136503
6.78584126 10.47502219 8.50680239
6.74489173 18.51064512 3.82487328
5.37711367 10.82221748 10.33898067
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396819. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3289. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 1361
Maximum index for augmentation-charges 1475 (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 : 3465
total energy-change (2. order) : 0.9313536E+03 (-0.4127164E+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 = 7688.85891158
-Hartree energ DENC = -11090.02650138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.24819568
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00690322
eigenvalues EBANDS = -198.27131723
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.35355710 eV
energy without entropy = 931.34665388 energy(sigma->0) = 931.35125603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.7091563E+03 (-0.6714472E+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 = 7688.85891158
-Hartree energ DENC = -11090.02650138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.24819568
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00153623
eigenvalues EBANDS = -907.41914762
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 222.19728726 eV
energy without entropy = 222.19882349 energy(sigma->0) = 222.19779934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.1065829E+03 (-0.9873274E+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 = 7688.85891158
-Hartree energ DENC = -11090.02650138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.24819568
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01836151
eigenvalues EBANDS = -1014.02191439
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.61441823 eV
energy without entropy = 115.59605672 energy(sigma->0) = 115.60829772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5211
total energy-change (2. order) :-0.9396198E+01 (-0.9226659E+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 = 7688.85891158
-Hartree energ DENC = -11090.02650138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.24819568
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01848530
eigenvalues EBANDS = -1023.41823633
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.21822009 eV
energy without entropy = 106.19973478 energy(sigma->0) = 106.21205832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4932
total energy-change (2. order) :-0.3188275E+00 (-0.3183543E+00)
number of electron 142.0000027 magnetization 32.0343380
augmentation part -6.2100622 magnetization 22.6635645
Broyden mixing:
rms(total) = 0.81381E+02 rms(broyden)= 0.81381E+02
rms(prec ) = 0.81415E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11090.02650138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.24819568
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01761913
eigenvalues EBANDS = -1023.73619769
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.89939255 eV
energy without entropy = 105.88177342 energy(sigma->0) = 105.89351951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5166
total energy-change (2. order) : 0.1165919E+02 (-0.1554910E+02)
number of electron 141.9999986 magnetization 28.5186832
augmentation part -8.4129957 magnetization 17.3831482
Broyden mixing:
rms(total) = 0.12404E+02 rms(broyden)= 0.12403E+02
rms(prec ) = 0.12820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11290.82990573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.53332663
PAW double counting = 482024.52909291 -481467.75897221
entropy T*S EENTRO = 0.01021264
eigenvalues EBANDS = -825.17479615
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.55858519 eV
energy without entropy = 117.54837254 energy(sigma->0) = 117.55518097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.5788626E+02 (-0.1535437E+02)
number of electron 142.0000036 magnetization 25.9565079
augmentation part -5.3968893 magnetization 15.8064537
Broyden mixing:
rms(total) = 0.20112E+02 rms(broyden)= 0.20111E+02
rms(prec ) = 0.20313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
1.5214 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11172.79468945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.10596434
PAW double counting = 624349.48839028 -623791.87551833
entropy T*S EENTRO = -0.01660941
eigenvalues EBANDS = -994.33956630
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.67232282 eV
energy without entropy = 59.68893222 energy(sigma->0) = 59.67785929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.5871101E+02 (-0.7817312E+01)
number of electron 142.0000032 magnetization 25.6869775
augmentation part -5.5588946 magnetization 17.1013980
Broyden mixing:
rms(total) = 0.13755E+02 rms(broyden)= 0.13755E+02
rms(prec ) = 0.13868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
1.5058 0.5463 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11241.08186192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.46265682
PAW double counting = 864529.40256924 -863973.05657629
entropy T*S EENTRO = -0.00398084
eigenvalues EBANDS = -871.73043690
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.38333685 eV
energy without entropy = 118.38731768 energy(sigma->0) = 118.38466379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) : 0.2274107E+01 (-0.1875908E+01)
number of electron 142.0000032 magnetization 26.0497530
augmentation part -5.6848406 magnetization 17.3433474
Broyden mixing:
rms(total) = 0.80619E+01 rms(broyden)= 0.80619E+01
rms(prec ) = 0.82337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
1.4476 0.5581 0.1741 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11246.92126613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.95526191
PAW double counting = 884288.80239595 -883732.56136054
entropy T*S EENTRO = -0.00164399
eigenvalues EBANDS = -864.02170021
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.65744353 eV
energy without entropy = 120.65908753 energy(sigma->0) = 120.65799153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) : 0.5760931E+01 (-0.2812763E+00)
number of electron 142.0000031 magnetization 25.7246829
augmentation part -5.7292315 magnetization 17.1853761
Broyden mixing:
rms(total) = 0.11907E+02 rms(broyden)= 0.11907E+02
rms(prec ) = 0.12015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
1.3017 0.8988 0.8988 0.4603 0.4603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11247.79362021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.50241577
PAW double counting = 750630.09489771 -750073.77077677
entropy T*S EENTRO = 0.00426938
eigenvalues EBANDS = -856.93026027
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.41837443 eV
energy without entropy = 126.41410506 energy(sigma->0) = 126.41695131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) : 0.1265348E+02 (-0.4567129E+00)
number of electron 142.0000029 magnetization 25.9421297
augmentation part -5.8363801 magnetization 17.3709092
Broyden mixing:
rms(total) = 0.18156E+02 rms(broyden)= 0.18156E+02
rms(prec ) = 0.18207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
1.2884 0.8401 0.8401 0.4666 0.4666 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11248.21672745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.59447631
PAW double counting = 577562.10405789 -577005.74893771
entropy T*S EENTRO = -0.00342685
eigenvalues EBANDS = -844.78491358
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.07185636 eV
energy without entropy = 139.07528321 energy(sigma->0) = 139.07299865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2611043E+01 (-0.1358035E+00)
number of electron 142.0000030 magnetization 24.8414640
augmentation part -5.8661523 magnetization 16.1504166
Broyden mixing:
rms(total) = 0.17020E+02 rms(broyden)= 0.17020E+02
rms(prec ) = 0.17076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
1.1114 1.1114 1.2676 0.5141 0.5141 0.4831 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11249.18878226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.77784198
PAW double counting = 608431.22799406 -607874.86573097
entropy T*S EENTRO = -0.00522820
eigenvalues EBANDS = -846.24587781
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.46081322 eV
energy without entropy = 136.46604142 energy(sigma->0) = 136.46255595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5067
total energy-change (2. order) : 0.9544253E+01 (-0.4535386E+00)
number of electron 142.0000029 magnetization 20.8673939
augmentation part -6.0037023 magnetization 12.2829246
Broyden mixing:
rms(total) = 0.18981E+02 rms(broyden)= 0.18981E+02
rms(prec ) = 0.19017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
1.3107 1.3107 1.2382 1.2382 0.7199 0.4839 0.4839 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11257.80629923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.04123457
PAW double counting = 548772.56391649 -548216.43854408
entropy T*S EENTRO = 0.00099717
eigenvalues EBANDS = -828.59005008
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.00506607 eV
energy without entropy = 146.00406890 energy(sigma->0) = 146.00473368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4446
total energy-change (2. order) :-0.2392246E+02 (-0.3689232E+01)
number of electron 141.9999987 magnetization 20.1030123
augmentation part -8.5383098 magnetization 10.3819432
Broyden mixing:
rms(total) = 0.22502E+02 rms(broyden)= 0.22502E+02
rms(prec ) = 0.22677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
1.2812 1.2812 1.6081 1.1162 0.6303 0.5131 0.5131 0.3441 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11277.82176213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.97662554
PAW double counting = 518576.64556857 -518021.16551592
entropy T*S EENTRO = 0.02200532
eigenvalues EBANDS = -833.93734840
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.08260227 eV
energy without entropy = 122.06059694 energy(sigma->0) = 122.07526716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.1211998E+02 (-0.6552782E+00)
number of electron 141.9999985 magnetization 19.7201293
augmentation part -8.4209774 magnetization 10.4590069
Broyden mixing:
rms(total) = 0.19576E+02 rms(broyden)= 0.19576E+02
rms(prec ) = 0.19739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
1.2744 1.2744 1.6404 1.0859 0.6464 0.5059 0.5059 0.3616 0.1511 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7688.85891158
-Hartree energ DENC = -11285.70169421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.43515527
PAW double counting = 583681.77134635 -583126.34524470
entropy T*S EENTRO = 0.00747222
eigenvalues EBANDS = -813.41041873
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.20258602 eV
energy without entropy = 134.19511380 energy(sigma->0) = 134.20009528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------