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 2023.05.13 23:44:43
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.504 0.192 0.035- 20 1.36 11 1.65 21 2.00 12 2.12 8 2.33 5 2.60
2 0.398 0.116 0.782- 4 0.82 15 0.88 6 2.10 16 2.40 3 2.73 5 2.83 6 2.90
3 0.797 0.913 0.689- 19 1.23 17 1.65 18 2.55 2 2.73 6 3.13 6 3.33 4 3.36
4 0.307 0.051 0.817- 2 0.82 15 1.19 16 1.90 5 2.20 6 2.53 6 2.73 3 3.36
5 0.173 0.223 0.922- 16 0.96 12 1.99 4 2.20 1 2.60 2 2.83
6 0.268 0.528 0.756- 17 1.99 2 2.10 4 2.53 15 2.57 4 2.73 2 2.90 3 3.13 3 3.33
7 0.962 0.447 0.286- 9 1.22 13 1.62
8 0.920 0.931 0.026- 12 1.28 11 1.41 1 2.33
9 0.827 0.486 0.231- 7 1.22 13 1.50
10 0.304 0.802 0.399-
11 0.851 0.219 0.035- 8 1.41 1 1.65
12 0.171 0.926 0.999- 8 1.28 5 1.99 1 2.12
13 0.131 0.450 0.210- 9 1.50 7 1.62
14 0.387 0.234 0.600-
15 0.548 0.115 0.810- 2 0.88 4 1.19 6 2.57
16 0.111 0.309 0.878- 5 0.96 4 1.90 2 2.40
17 0.868 0.642 0.742- 3 1.65 6 1.99
18 0.728 0.417 0.638- 3 2.55
19 0.753 0.048 0.633- 3 1.23
20 0.476 0.476 0.042- 1 1.36
21 0.545 0.455 0.120- 1 2.00
22 0.502 0.150 0.157-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.503824600 0.192440170 0.034837540
0.397719850 0.116338500 0.782202230
0.796766520 0.913284360 0.688944900
0.307194480 0.051135350 0.816644210
0.173307240 0.222596580 0.922306090
0.267962180 0.528085170 0.755667650
0.962078010 0.447376800 0.286199700
0.919758570 0.931311230 0.025579800
0.826852280 0.485662130 0.230705160
0.304474980 0.802263120 0.399206070
0.851354020 0.219379810 0.035415110
0.170639420 0.926428640 0.999477550
0.130763570 0.449691290 0.209674800
0.386746530 0.233600310 0.599545870
0.548319420 0.114572140 0.809825760
0.110902260 0.309027580 0.878002640
0.868247670 0.641814040 0.741851270
0.727945890 0.417350800 0.638280390
0.752737580 0.048198250 0.633118520
0.476195100 0.476109150 0.041811920
0.545055130 0.454632530 0.119730810
0.502247500 0.149900380 0.157100960
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 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 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.50382460 0.19244017 0.03483754
0.39771985 0.11633850 0.78220223
0.79676652 0.91328436 0.68894490
0.30719448 0.05113535 0.81664421
0.17330724 0.22259658 0.92230609
0.26796218 0.52808517 0.75566765
0.96207801 0.44737680 0.28619970
0.91975857 0.93131123 0.02557980
0.82685228 0.48566213 0.23070516
0.30447498 0.80226312 0.39920607
0.85135402 0.21937981 0.03541511
0.17063942 0.92642864 0.99947755
0.13076357 0.44969129 0.20967480
0.38674653 0.23360031 0.59954587
0.54831942 0.11457214 0.80982576
0.11090226 0.30902758 0.87800264
0.86824767 0.64181404 0.74185127
0.72794589 0.41735080 0.63828039
0.75273758 0.04819825 0.63311852
0.47619510 0.47610915 0.04181192
0.54505513 0.45463253 0.11973081
0.50224750 0.14990038 0.15710096
position of ions in cartesian coordinates (Angst):
2.38675316 0.91164104 0.64006176
1.88410631 0.55112689 14.37121384
3.77449813 4.32647460 12.65781930
1.45526319 0.24224196 15.00400808
0.82100319 1.05450010 16.94530844
1.26940920 2.50168203 13.88370037
4.55762329 2.11934469 5.25827840
4.35714468 4.41187275 0.46997153
3.91702250 2.30071264 4.23869054
1.44238019 3.80053701 7.33451731
4.03309386 1.03926139 0.65067332
0.80836501 4.38874260 18.36316115
0.61946234 2.13030906 3.85230478
1.83212273 1.10662774 11.01531238
2.59753714 0.54275916 14.87873433
0.52537395 1.46394708 16.13133178
4.11312364 3.04044640 13.62985534
3.44847623 1.97710342 11.72697242
3.56592116 0.22832812 11.63213462
2.25586476 2.25545759 0.76820037
2.58207332 2.15371705 2.19978544
2.37928201 0.71011857 2.88637823
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 939 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.2931627E+04 (-0.7908379E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28626.51582253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.06028994
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00342190
eigenvalues EBANDS = -646.06565533
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2931.62689060 eV
energy without entropy = 2931.63031250 energy(sigma->0) = 2931.62803123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.2077667E+04 (-0.2005663E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28626.51582253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.06028994
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00278812
eigenvalues EBANDS = -2723.73358720
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.95959250 eV
energy without entropy = 853.96238062 energy(sigma->0) = 853.96052188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.4291479E+03 (-0.4128476E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28626.51582253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.06028994
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03044137
eigenvalues EBANDS = -3152.85383169
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.81169477 eV
energy without entropy = 424.84213614 energy(sigma->0) = 424.82184189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.4629999E+02 (-0.4506039E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28626.51582253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.06028994
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02411314
eigenvalues EBANDS = -3199.16014512
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.51170957 eV
energy without entropy = 378.53582271 energy(sigma->0) = 378.51974728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.2756721E+01 (-0.2720811E+01)
number of electron 169.9999750 magnetization
augmentation part 56.6282510 magnetization
Broyden mixing:
rms(total) = 0.82678E+02 rms(broyden)= 0.82676E+02
rms(prec ) = 0.82722E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28626.51582253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.06028994
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02230508
eigenvalues EBANDS = -3201.91867422
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.75498853 eV
energy without entropy = 375.77729361 energy(sigma->0) = 375.76242356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1280676E+02 (-0.3702564E+02)
number of electron 169.9999651 magnetization
augmentation part 53.4860200 magnetization
Broyden mixing:
rms(total) = 0.42745E+02 rms(broyden)= 0.42743E+02
rms(prec ) = 0.43245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
1.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28808.47664716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 787.24858173
PAW double counting = 490215.43587077 -490542.51614612
entropy T*S EENTRO = -0.02892216
eigenvalues EBANDS = -2970.45141069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.94822658 eV
energy without entropy = 362.97714874 energy(sigma->0) = 362.95786730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.1310121E+04 (-0.1297497E+04)
number of electron 169.9999824 magnetization
augmentation part 49.8391745 magnetization
Broyden mixing:
rms(total) = 0.20484E+02 rms(broyden)= 0.20479E+02
rms(prec ) = 0.32990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.9141 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -29502.40459090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.93749245
PAW double counting = 1825749.71803518 -1826198.66156407
entropy T*S EENTRO = -0.00891375
eigenvalues EBANDS = -3464.49001430
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -947.17265518 eV
energy without entropy = -947.16374144 energy(sigma->0) = -947.16968393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1351127E+04 (-0.6839746E+03)
number of electron 169.9999822 magnetization
augmentation part 55.7161324 magnetization
Broyden mixing:
rms(total) = 0.20185E+02 rms(broyden)= 0.20184E+02
rms(prec ) = 0.20959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
1.6680 0.4352 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28932.41916374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.25497383
PAW double counting = 1831507.33496682 -1831947.69714629
entropy T*S EENTRO = -0.01870555
eigenvalues EBANDS = -2675.23797435
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.95385094 eV
energy without entropy = 403.97255649 energy(sigma->0) = 403.96008612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.8042055E+01 (-0.1700342E+03)
number of electron 169.9999759 magnetization
augmentation part 56.4236426 magnetization
Broyden mixing:
rms(total) = 0.10827E+02 rms(broyden)= 0.10825E+02
rms(prec ) = 0.11331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
1.5726 0.7773 0.7773 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28778.77996870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.90509758
PAW double counting = 1558986.37200292 -1559415.25440704
entropy T*S EENTRO = 0.02196056
eigenvalues EBANDS = -2852.08978977
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.91179576 eV
energy without entropy = 395.88983519 energy(sigma->0) = 395.90447557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.3969300E+02 (-0.2986102E+02)
number of electron 169.9999781 magnetization
augmentation part 53.8688900 magnetization
Broyden mixing:
rms(total) = 0.84265E+01 rms(broyden)= 0.84217E+01
rms(prec ) = 0.89641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.1149 0.8025 0.8025 0.4354 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28726.56775956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.33868095
PAW double counting = 1452286.12905938 -1452704.28385547
entropy T*S EENTRO = 0.00402267
eigenvalues EBANDS = -2887.75225283
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.60479536 eV
energy without entropy = 435.60077269 energy(sigma->0) = 435.60345447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.8299612E+00 (-0.1743442E+02)
number of electron 169.9999786 magnetization
augmentation part 53.0244364 magnetization
Broyden mixing:
rms(total) = 0.85542E+01 rms(broyden)= 0.85494E+01
rms(prec ) = 0.90711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
2.2233 0.6841 0.6841 0.7227 0.3355 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28852.73335869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.08551116
PAW double counting = 1635320.78862520 -1635756.28743067
entropy T*S EENTRO = -0.02746312
eigenvalues EBANDS = -2746.12802751
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.43475659 eV
energy without entropy = 436.46221971 energy(sigma->0) = 436.44391096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.7893501E+00 (-0.9328284E+01)
number of electron 169.9999642 magnetization
augmentation part 54.0008156 magnetization
Broyden mixing:
rms(total) = 0.44723E+01 rms(broyden)= 0.44702E+01
rms(prec ) = 0.51353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.2609 0.8532 0.6730 0.6730 0.3590 0.3590 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28884.37779975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 787.05422288
PAW double counting = 1677041.22907020 -1677480.80387540
entropy T*S EENTRO = -0.00295065
eigenvalues EBANDS = -2707.61146083
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.22410665 eV
energy without entropy = 437.22705731 energy(sigma->0) = 437.22509021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.1040434E+02 (-0.2095445E+01)
number of electron 169.9999734 magnetization
augmentation part 53.8688971 magnetization
Broyden mixing:
rms(total) = 0.38403E+01 rms(broyden)= 0.38349E+01
rms(prec ) = 0.39940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.2730 0.7001 0.7001 0.6934 0.4309 0.4309 0.2149 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28806.19281253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.80775946
PAW double counting = 1718627.60831652 -1719068.92386976
entropy T*S EENTRO = -0.01641345
eigenvalues EBANDS = -2772.39143678
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.62844367 eV
energy without entropy = 447.64485712 energy(sigma->0) = 447.63391482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1284754E+01 (-0.1865217E+01)
number of electron 169.9999693 magnetization
augmentation part 54.2610339 magnetization
Broyden mixing:
rms(total) = 0.28670E+01 rms(broyden)= 0.28636E+01
rms(prec ) = 0.31559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.3294 0.7461 0.7461 0.7198 0.4422 0.4422 0.3252 0.3252 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28791.89715547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.95244492
PAW double counting = 1747449.64558461 -1747891.15731387
entropy T*S EENTRO = 0.07765258
eigenvalues EBANDS = -2784.44491520
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.91319778 eV
energy without entropy = 448.83554519 energy(sigma->0) = 448.88731358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) : 0.1384988E+01 (-0.7512435E+00)
number of electron 169.9999734 magnetization
augmentation part 54.0238203 magnetization
Broyden mixing:
rms(total) = 0.26895E+01 rms(broyden)= 0.26885E+01
rms(prec ) = 0.27696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.3244 0.7778 0.7778 0.6559 0.4656 0.4656 0.3405 0.3405 0.3254 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28763.80342615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.75679254
PAW double counting = 1780945.54762758 -1781387.44398464
entropy T*S EENTRO = -0.12104623
eigenvalues EBANDS = -2810.37467791
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 450.29818540 eV
energy without entropy = 450.41923163 energy(sigma->0) = 450.33853415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1364272E+01 (-0.9343264E+00)
number of electron 169.9999721 magnetization
augmentation part 54.1662941 magnetization
Broyden mixing:
rms(total) = 0.22646E+01 rms(broyden)= 0.22624E+01
rms(prec ) = 0.25720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.3544 1.0902 1.0902 0.6332 0.6332 0.4980 0.4980 0.3315 0.3315 0.1947
0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28762.57534906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.44710843
PAW double counting = 1792803.41237362 -1793245.30464429
entropy T*S EENTRO = 0.02373934
eigenvalues EBANDS = -2812.80621529
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.93391297 eV
energy without entropy = 448.91017363 energy(sigma->0) = 448.92599986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.2753827E+00 (-0.4149760E+00)
number of electron 169.9999729 magnetization
augmentation part 53.9976065 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20763E+01
rms(prec ) = 0.24127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
2.4986 1.5076 1.5076 0.6765 0.6765 0.5756 0.3788 0.3788 0.3637 0.3637
0.1960 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28733.03016987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.91960092
PAW double counting = 1843584.04280863 -1844026.12028303
entropy T*S EENTRO = 0.05365358
eigenvalues EBANDS = -2841.39321473
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.20929570 eV
energy without entropy = 449.15564212 energy(sigma->0) = 449.19141118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2069371E+00 (-0.1384820E+01)
number of electron 169.9999776 magnetization
augmentation part 54.0919743 magnetization
Broyden mixing:
rms(total) = 0.29307E+01 rms(broyden)= 0.29223E+01
rms(prec ) = 0.36064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.5035 1.4960 1.4960 0.6823 0.6823 0.4118 0.4118 0.4427 0.4184 0.2718
0.2718 0.1860 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13912.89640312
-Hartree energ DENC = -28715.57034280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.74704462
PAW double counting = 1917198.35372302 -1917640.86723794
entropy T*S EENTRO = 0.02712074
eigenvalues EBANDS = -2858.01097509
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.41623276 eV
energy without entropy = 449.38911201 energy(sigma->0) = 449.40719251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------