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 0.022 0.551 0.090- 19 2.28 3 2.46 2 0.904 0.282 0.438- 4 2.33 20 2.46 13 2.52 24 2.59 3 0.183 0.457 0.187- 8 2.34 7 2.41 1 2.46 17 2.47 4 0.178 0.292 0.348- 2 2.33 7 2.40 18 2.48 8 2.52 5 0.867 0.346 0.050- 7 2.38 10 2.44 23 2.44 14 2.55 6 0.963 0.475 0.524- 27 1.56 13 2.42 8 2.42 24 2.58 9 2.60 7 0.147 0.338 0.143- 21 2.29 5 2.38 4 2.40 3 2.41 8 0.170 0.418 0.390- 25 2.30 3 2.34 6 2.42 4 2.52 22 2.58 9 0.046 0.600 0.471- 27 1.92 6 2.60 10 0.838 0.264 0.883- 28 2.36 5 2.44 31 2.44 11 0.179 0.583 0.730- 35 1.23 12 0.096 0.185 0.793- 26 2.39 13 0.945 0.363 0.616- 15 2.32 31 2.38 6 2.42 2 2.52 14 0.860 0.462 0.944- 32 2.45 16 2.46 5 2.55 15 0.184 0.330 0.733- 13 2.32 29 2.39 16 2.56 16 0.138 0.446 0.836- 14 2.46 30 2.53 15 2.56 17 0.503 0.447 0.165- 23 2.46 3 2.47 30 2.51 19 2.52 18 0.384 0.231 0.485- 29 2.34 20 2.37 4 2.48 19 0.809 0.491 0.191- 1 2.28 24 2.50 17 2.52 20 0.617 0.255 0.347- 18 2.37 23 2.40 2 2.46 21 0.386 0.336 0.015- 7 2.29 26 2.34 23 2.36 30 2.55 22 0.501 0.397 0.400- 25 2.47 24 2.49 8 2.58 23 0.602 0.328 0.170- 21 2.36 20 2.40 5 2.44 17 2.46 24 0.820 0.402 0.355- 22 2.49 19 2.50 6 2.58 2 2.59 25 0.333 0.471 0.540- 33 1.15 8 2.30 22 2.47 26 0.336 0.238 0.896- 21 2.34 12 2.39 28 2.44 27 0.904 0.545 0.578- 6 1.56 9 1.92 28 0.602 0.208 0.785- 10 2.36 26 2.44 29 0.443 0.326 0.610- 18 2.34 15 2.39 31 2.39 30 0.433 0.457 0.939- 17 2.51 32 2.52 16 2.53 21 2.55 31 0.693 0.341 0.738- 13 2.38 29 2.39 10 2.44 32 2.53 32 0.657 0.468 0.770- 14 2.45 30 2.52 31 2.53 33 0.391 0.496 0.454- 25 1.15 34 0.141 0.701 0.582- 35 0.093 0.591 0.635- 11 1.23 36 0.819 0.693 0.722- 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) 0.021605900 0.551035550 0.090202130 0.903661660 0.282421420 0.437576690 0.182891830 0.456897010 0.186719130 0.178343020 0.292254290 0.347579870 0.867027100 0.345973150 0.049834620 0.963311700 0.475013520 0.524317450 0.147070730 0.337709300 0.142820900 0.170071850 0.418034640 0.390159570 0.045811630 0.599823320 0.471051870 0.838105540 0.263914820 0.882566020 0.178853020 0.582871030 0.729702250 0.096313230 0.185350540 0.793461420 0.944895070 0.362887770 0.615924500 0.859785690 0.461571570 0.944167380 0.184071490 0.330409050 0.732730690 0.138394330 0.446484000 0.835638470 0.502940300 0.447058800 0.164955540 0.384440960 0.231057210 0.484999100 0.809499960 0.491213940 0.191051170 0.617426980 0.254937830 0.347204060 0.385767080 0.335532490 0.015378110 0.501474250 0.396647620 0.399975490 0.601928990 0.328305330 0.170223950 0.820070130 0.401806400 0.355282470 0.333456960 0.470716140 0.540374050 0.336060010 0.238170490 0.896348640 0.904406210 0.544877370 0.577812420 0.602418360 0.208484640 0.785275850 0.442545700 0.325570970 0.610166270 0.433306130 0.457050700 0.939078320 0.693491040 0.340839470 0.738109290 0.656546200 0.467726970 0.769849480 0.391492530 0.496198710 0.454175000 0.141476010 0.700654640 0.581775130 0.093159460 0.591067050 0.635150060 0.818942290 0.692978130 0.721732910 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) 0.02160590 0.55103555 0.09020213 0.90366166 0.28242142 0.43757669 0.18289183 0.45689701 0.18671913 0.17834302 0.29225429 0.34757987 0.86702710 0.34597315 0.04983462 0.96331170 0.47501352 0.52431745 0.14707073 0.33770930 0.14282090 0.17007185 0.41803464 0.39015957 0.04581163 0.59982332 0.47105187 0.83810554 0.26391482 0.88256602 0.17885302 0.58287103 0.72970225 0.09631323 0.18535054 0.79346142 0.94489507 0.36288777 0.61592450 0.85978569 0.46157157 0.94416738 0.18407149 0.33040905 0.73273069 0.13839433 0.44648400 0.83563847 0.50294030 0.44705880 0.16495554 0.38444096 0.23105721 0.48499910 0.80949996 0.49121394 0.19105117 0.61742698 0.25493783 0.34720406 0.38576708 0.33553249 0.01537811 0.50147425 0.39664762 0.39997549 0.60192899 0.32830533 0.17022395 0.82007013 0.40180640 0.35528247 0.33345696 0.47071614 0.54037405 0.33606001 0.23817049 0.89634864 0.90440621 0.54487737 0.57781242 0.60241836 0.20848464 0.78527585 0.44254570 0.32557097 0.61016627 0.43330613 0.45705070 0.93907832 0.69349104 0.34083947 0.73810929 0.65654620 0.46772697 0.76984948 0.39149253 0.49619871 0.45417500 0.14147601 0.70065464 0.58177513 0.09315946 0.59106705 0.63515006 0.81894229 0.69297813 0.72173291 position of ions in cartesian coordinates (Angst): 0.16556817 10.83506712 0.97754394 6.92484967 5.55328062 4.74213236 1.40151838 8.98401160 2.02352376 1.36666040 5.74662533 3.76681342 6.64411537 6.80290465 0.54007073 7.38195389 9.34023835 5.68216453 1.12701771 6.64041174 1.54778723 1.30327759 8.21985693 4.22826070 0.35105910 11.79438592 5.10491159 6.42248656 5.18938350 9.56459743 1.37056858 11.46105135 7.90797301 0.73805791 3.64456620 8.59894771 7.24082541 7.13549851 6.67493395 6.58862372 9.07592794 10.23218738 1.41055824 6.49686619 7.94079300 1.06052959 8.77925954 9.05603137 3.85408181 8.79056189 1.78766608 2.94600952 4.54330103 5.25606135 6.20327914 9.65878882 2.07047120 4.73140469 5.01286805 3.76274067 2.95617171 6.59760890 0.16665658 3.84284733 7.79932182 4.33463838 4.61264204 6.45550053 1.84476120 6.28427941 7.90075942 3.85028850 2.55531403 9.25573853 5.85617408 2.57526146 4.68317016 9.71396326 6.93055523 10.71397821 6.26190343 4.61639213 4.09945432 8.51023856 3.39127195 6.40173454 6.61253051 3.32046820 8.98703362 10.17703591 5.31429119 6.70196058 7.99908228 5.03117919 9.19696218 8.34305898 3.00004641 9.75680485 4.92201256 1.08414481 13.77704225 6.30484835 0.71389026 11.62221051 6.88328634 6.27563666 13.62609827 7.82160720 -------------------------------------------------------------------------------------------------------- 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 396825. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3295. 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 1366 Maximum index for augmentation-charges 1484 (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 : 3456 total energy-change (2. order) : 0.6760512E+03 (-0.4134260E+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 = 8370.59524000 -Hartree energ DENC = -12031.25789047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.01341531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01511929 eigenvalues EBANDS = -198.29139460 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 676.05117692 eV energy without entropy = 676.06629620 energy(sigma->0) = 676.05621668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) :-0.7270531E+03 (-0.6898623E+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 = 8370.59524000 -Hartree energ DENC = -12031.25789047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.01341531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00897477 eigenvalues EBANDS = -925.36860891 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -51.00194333 eV energy without entropy = -51.01091811 energy(sigma->0) = -51.00493492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) :-0.9680748E+02 (-0.9362858E+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 = 8370.59524000 -Hartree energ DENC = -12031.25789047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.01341531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00879728 eigenvalues EBANDS = -1022.15831838 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.80942486 eV energy without entropy = -147.80062757 energy(sigma->0) = -147.80649243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4509 total energy-change (2. order) :-0.3770480E+01 (-0.3735706E+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 = 8370.59524000 -Hartree energ DENC = -12031.25789047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.01341531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00533765 eigenvalues EBANDS = -1025.93225822 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -151.57990506 eV energy without entropy = -151.57456742 energy(sigma->0) = -151.57812585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 5157 total energy-change (2. order) :-0.1415582E+00 (-0.1414751E+00) number of electron 142.0000035 magnetization 31.6883624 augmentation part -6.1736304 magnetization 24.7225891 Broyden mixing: rms(total) = 0.32165E+01 rms(broyden)= 0.32159E+01 rms(prec ) = 0.34454E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12031.25789047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.01341531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00534271 eigenvalues EBANDS = -1026.07381132 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -151.72146323 eV energy without entropy = -151.71612052 energy(sigma->0) = -151.71968232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4599 total energy-change (2. order) : 0.1961909E+02 (-0.7851115E+01) number of electron 142.0000018 magnetization 30.2036891 augmentation part -7.5870491 magnetization 22.8307227 Broyden mixing: rms(total) = 0.34001E+01 rms(broyden)= 0.33988E+01 rms(prec ) = 0.41166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5433 0.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12156.23041735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -220.87116653 PAW double counting = 6609.40438655 -6052.37955787 entropy T*S EENTRO = -0.02192644 eigenvalues EBANDS = -898.05629698 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.10236984 eV energy without entropy = -132.08044340 energy(sigma->0) = -132.09506103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) : 0.6282145E+01 (-0.3015412E+01) number of electron 142.0000027 magnetization 26.0605904 augmentation part -6.4012748 magnetization 18.9420152 Broyden mixing: rms(total) = 0.17699E+01 rms(broyden)= 0.17684E+01 rms(prec ) = 0.19635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7344 1.1567 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12165.05372209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.38315630 PAW double counting = 7722.48132076 -7165.55580437 entropy T*S EENTRO = 0.00400600 eigenvalues EBANDS = -881.36547760 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -125.82022482 eV energy without entropy = -125.82423082 energy(sigma->0) = -125.82156015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3834 total energy-change (2. order) : 0.5332630E+01 (-0.9998760E+00) number of electron 142.0000028 magnetization 20.9713905 augmentation part -6.3710494 magnetization 14.2078413 Broyden mixing: rms(total) = 0.12865E+01 rms(broyden)= 0.12863E+01 rms(prec ) = 0.14461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.3348 0.7950 1.7535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12203.70809159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.40020254 PAW double counting = 10850.30504642 -10294.27979681 entropy T*S EENTRO = -0.00501194 eigenvalues EBANDS = -840.45214760 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -120.48759528 eV energy without entropy = -120.48258333 energy(sigma->0) = -120.48592463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4770 total energy-change (2. order) :-0.8617426E-01 (-0.9169431E+00) number of electron 142.0000024 magnetization 18.9459436 augmentation part -6.8137559 magnetization 12.5774324 Broyden mixing: rms(total) = 0.89501E+00 rms(broyden)= 0.89376E+00 rms(prec ) = 0.95830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0142 2.1505 1.0116 0.3431 0.5517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12249.84279968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -217.31551603 PAW double counting = 13838.01716751 -13282.70095051 entropy T*S EENTRO = 0.00154956 eigenvalues EBANDS = -794.78582918 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -120.57376954 eV energy without entropy = -120.57531910 energy(sigma->0) = -120.57428606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.2686957E+01 (-0.2752746E+00) number of electron 142.0000026 magnetization 16.8636184 augmentation part -6.7220312 magnetization 11.0301332 Broyden mixing: rms(total) = 0.61288E+00 rms(broyden)= 0.61257E+00 rms(prec ) = 0.63582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 2.1377 0.3378 0.9414 0.9414 0.6327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12254.56333233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.93841506 PAW double counting = 14291.86730979 -13736.57115023 entropy T*S EENTRO = 0.01869835 eigenvalues EBANDS = -791.12644561 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -123.26072629 eV energy without entropy = -123.27942464 energy(sigma->0) = -123.26695907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.2913897E+01 (-0.1186847E+00) number of electron 142.0000025 magnetization 11.7303321 augmentation part -6.7393554 magnetization 6.2685798 Broyden mixing: rms(total) = 0.52262E+00 rms(broyden)= 0.52249E+00 rms(prec ) = 0.54705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 2.2781 2.2781 0.9583 0.3402 0.6771 0.5414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12252.03110836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -220.63722414 PAW double counting = 14183.43962583 -13627.96632954 entropy T*S EENTRO = 0.01985308 eigenvalues EBANDS = -795.05204864 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -126.17462297 eV energy without entropy = -126.19447605 energy(sigma->0) = -126.18124067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3690 total energy-change (2. order) :-0.7738992E+01 (-0.5797201E+00) number of electron 142.0000027 magnetization 10.0561138 augmentation part -6.5669738 magnetization 5.6631099 Broyden mixing: rms(total) = 0.41156E+00 rms(broyden)= 0.41123E+00 rms(prec ) = 0.43497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 2.6912 2.1378 0.3403 0.7459 0.7459 0.7237 0.4927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12253.50258042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.44774224 PAW double counting = 13939.40813365 -13383.67016777 entropy T*S EENTRO = 0.02062997 eigenvalues EBANDS = -796.77449689 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -133.91361491 eV energy without entropy = -133.93424488 energy(sigma->0) = -133.92049157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3996 total energy-change (2. order) :-0.2688483E+01 (-0.1292347E+00) number of electron 142.0000026 magnetization 8.1898477 augmentation part -6.6172792 magnetization 4.0559218 Broyden mixing: rms(total) = 0.28764E+00 rms(broyden)= 0.28737E+00 rms(prec ) = 0.29351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 3.0406 2.2608 0.8997 0.8997 0.7978 0.3408 0.5833 0.4275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12256.11379617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.94161527 PAW double counting = 14024.82773256 -13469.10242391 entropy T*S EENTRO = 0.02443783 eigenvalues EBANDS = -795.34904195 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.60209812 eV energy without entropy = -136.62653595 energy(sigma->0) = -136.61024407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4014 total energy-change (2. order) :-0.3181861E+01 (-0.2201579E+00) number of electron 142.0000024 magnetization 8.2031076 augmentation part -6.6905275 magnetization 4.3369330 Broyden mixing: rms(total) = 0.38554E+00 rms(broyden)= 0.38388E+00 rms(prec ) = 0.41643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 3.3730 2.1215 0.6352 0.9550 0.9550 0.7835 0.3404 0.5997 0.4714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12253.41743106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.94869319 PAW double counting = 13908.07946866 -13352.28726438 entropy T*S EENTRO = 0.01682647 eigenvalues EBANDS = -799.27947449 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.78395920 eV energy without entropy = -139.80078567 energy(sigma->0) = -139.78956802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4482 total energy-change (2. order) : 0.1388162E+00 (-0.7581956E-02) number of electron 142.0000024 magnetization 7.4348483 augmentation part -6.6885674 magnetization 3.5622332 Broyden mixing: rms(total) = 0.40035E+00 rms(broyden)= 0.40028E+00 rms(prec ) = 0.43321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 3.6465 2.0758 0.9667 0.9667 0.8118 0.3404 0.5934 0.4789 0.4314 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12253.57885247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.82510437 PAW double counting = 13912.54508679 -13356.75448051 entropy T*S EENTRO = 0.01670741 eigenvalues EBANDS = -799.10110864 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.64514300 eV energy without entropy = -139.66185041 energy(sigma->0) = -139.65071213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3897 total energy-change (2. order) :-0.1349200E+01 (-0.5601375E-01) number of electron 142.0000025 magnetization 5.9565134 augmentation part -6.6631120 magnetization 2.3217860 Broyden mixing: rms(total) = 0.33779E+00 rms(broyden)= 0.33775E+00 rms(prec ) = 0.36046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 4.0049 2.0612 1.2263 1.2263 0.8556 0.6576 0.6576 0.6173 0.4608 0.3403 0.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 8370.59524000 -Hartree energ DENC = -12251.87716732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -229.75928715 PAW double counting = 13870.65758773 -13314.83474212 entropy T*S EENTRO = 0.01528839 eigenvalues EBANDS = -801.24863178 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.99434347 eV energy without entropy = -141.00963186 energy(sigma->0) = -140.99943960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) ---------------------------------------