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 2024.08.29 20:02:11 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 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 = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.77 0.75 0.73 0.32 NPAR = 2 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE C 08Apr2002 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 N 08Apr2002 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 3 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.342 0.501 0.538- 14 1.68 11 1.73 4 1.88 3 1.89 2 2.57 2 0.507 0.568 0.552- 15 1.65 13 1.66 4 1.89 3 1.91 1 2.57 3 0.428 0.480 0.674- 17 1.10 16 1.10 1 1.89 2 1.91 4 0.426 0.550 0.408- 18 1.09 19 1.10 1 1.88 2 1.89 5 0.487 0.793 0.710- 21 1.10 20 1.10 22 1.11 13 1.42 6 0.215 0.662 0.662- 24 1.10 25 1.10 23 1.10 14 1.43 7 0.494 0.160 0.387- 28 1.10 26 1.10 27 1.12 12 1.45 8 0.588 0.217 0.576- 29 1.09 31 1.11 30 1.11 12 1.46 9 0.258 0.253 0.599- 32 1.09 33 1.11 34 1.11 11 1.45 10 0.227 0.353 0.382- 36 1.10 35 1.11 37 1.11 11 1.45 11 0.277 0.362 0.507- 10 1.45 9 1.45 1 1.73 12 0.541 0.265 0.457- 39 1.01 7 1.45 8 1.46 13 0.523 0.726 0.597- 5 1.42 2 1.66 14 0.281 0.641 0.560- 6 1.43 1 1.68 15 0.611 0.520 0.525- 38 0.97 2 1.65 16 0.418 0.531 0.770- 3 1.10 17 0.443 0.375 0.695- 3 1.10 18 0.415 0.641 0.351- 4 1.09 19 0.441 0.468 0.340- 4 1.10 20 0.414 0.800 0.703- 5 1.10 21 0.514 0.895 0.710- 5 1.10 22 0.507 0.744 0.804- 5 1.11 23 0.245 0.658 0.763- 6 1.10 24 0.186 0.761 0.646- 6 1.10 25 0.163 0.586 0.657- 6 1.10 26 0.537 0.089 0.332- 7 1.10 27 0.444 0.201 0.315- 7 1.12 28 0.456 0.102 0.461- 7 1.10 29 0.612 0.302 0.634- 8 1.09 30 0.644 0.148 0.554- 8 1.11 31 0.541 0.159 0.638- 8 1.11 32 0.299 0.263 0.689- 9 1.09 33 0.273 0.154 0.554- 9 1.11 34 0.187 0.252 0.630- 9 1.11 35 0.239 0.255 0.331- 10 1.11 36 0.247 0.432 0.313- 10 1.10 37 0.154 0.363 0.398- 10 1.11 38 0.652 0.594 0.538- 15 0.97 39 0.583 0.315 0.394- 12 1.01 LATTYP: Found a simple tetragonal cell. ALAT = 10.0000000000 C/A-ratio = 1.5000000000 Lattice vectors: A1 = ( 0.0000000000, 10.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.0000000000) A3 = ( 15.0000000000, 0.0000000000, 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 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 : 1500.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.341573570 0.501075540 0.538113710 0.506815920 0.568051220 0.552316970 0.427920940 0.479755160 0.673716630 0.426244720 0.550006560 0.408325040 0.486947200 0.793218580 0.709641690 0.215348130 0.661614120 0.661869100 0.494027900 0.159696480 0.386962730 0.588363050 0.216599800 0.575597090 0.258285740 0.252855390 0.598742390 0.227102050 0.352663610 0.382234400 0.276718060 0.361570670 0.506502580 0.541109290 0.264659770 0.456865890 0.522685920 0.726441720 0.596680310 0.280866700 0.640672160 0.560420880 0.610839140 0.520472890 0.525344640 0.418477310 0.530884190 0.769878000 0.443420550 0.374603430 0.694894460 0.414699410 0.641414480 0.350710440 0.441133920 0.467531620 0.339611740 0.413703640 0.800025300 0.702782570 0.514217560 0.895402590 0.710334680 0.507052070 0.744132140 0.804054580 0.244953210 0.658245650 0.762650210 0.186352730 0.761014970 0.645849890 0.162531060 0.585563930 0.656928210 0.537201610 0.088858040 0.332341900 0.444356560 0.200685200 0.314532070 0.456254950 0.101673980 0.461099590 0.611659040 0.301931750 0.634295690 0.644321870 0.147683350 0.554467780 0.540803160 0.159216230 0.637523270 0.299286210 0.262646350 0.688703630 0.272770530 0.153959620 0.553690730 0.187312610 0.251621970 0.630455820 0.238556100 0.255243930 0.331222430 0.247440370 0.432215430 0.313356630 0.153894820 0.362618350 0.397976580 0.652402230 0.594309450 0.538234350 0.582587540 0.314943630 0.394410260 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 37 37 38 38 39 39 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.000000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 66 number of dos NEDOS = 301 number of ions NIONS = 39 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 200000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100 support grid NGXF= 160 NGYF= 100 NGZF= 100 ions per type = 2 8 2 3 24 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 -0.00050 ROPT = -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= -0.514E-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 12.01 14.00 16.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 5.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.77 0.75 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 92.0000 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 = 0.38E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 38.46 259.55 Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819 Thomas-Fermi vector in A = 1.713329 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 20 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1500.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.05000000 0.00000000 0.250 0.00000000 0.00000000 0.05000000 0.250 0.00000000 0.05000000 0.05000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.34157357 0.50107554 0.53811371 0.50681592 0.56805122 0.55231697 0.42792094 0.47975516 0.67371663 0.42624472 0.55000656 0.40832504 0.48694720 0.79321858 0.70964169 0.21534813 0.66161412 0.66186910 0.49402790 0.15969648 0.38696273 0.58836305 0.21659980 0.57559709 0.25828574 0.25285539 0.59874239 0.22710205 0.35266361 0.38223440 0.27671806 0.36157067 0.50650258 0.54110929 0.26465977 0.45686589 0.52268592 0.72644172 0.59668031 0.28086670 0.64067216 0.56042088 0.61083914 0.52047289 0.52534464 0.41847731 0.53088419 0.76987800 0.44342055 0.37460343 0.69489446 0.41469941 0.64141448 0.35071044 0.44113392 0.46753162 0.33961174 0.41370364 0.80002530 0.70278257 0.51421756 0.89540259 0.71033468 0.50705207 0.74413214 0.80405458 0.24495321 0.65824565 0.76265021 0.18635273 0.76101497 0.64584989 0.16253106 0.58556393 0.65692821 0.53720161 0.08885804 0.33234190 0.44435656 0.20068520 0.31453207 0.45625495 0.10167398 0.46109959 0.61165904 0.30193175 0.63429569 0.64432187 0.14768335 0.55446778 0.54080316 0.15921623 0.63752327 0.29928621 0.26264635 0.68870363 0.27277053 0.15395962 0.55369073 0.18731261 0.25162197 0.63045582 0.23855610 0.25524393 0.33122243 0.24744037 0.43221543 0.31335663 0.15389482 0.36261835 0.39797658 0.65240223 0.59430945 0.53823435 0.58258754 0.31494363 0.39441026 position of ions in cartesian coordinates (Angst): 5.12360355 5.01075540 5.38113710 7.60223880 5.68051220 5.52316970 6.41881410 4.79755160 6.73716630 6.39367080 5.50006560 4.08325040 7.30420800 7.93218580 7.09641690 3.23022195 6.61614120 6.61869100 7.41041850 1.59696480 3.86962730 8.82544575 2.16599800 5.75597090 3.87428610 2.52855390 5.98742390 3.40653075 3.52663610 3.82234400 4.15077090 3.61570670 5.06502580 8.11663935 2.64659770 4.56865890 7.84028880 7.26441720 5.96680310 4.21300050 6.40672160 5.60420880 9.16258710 5.20472890 5.25344640 6.27715965 5.30884190 7.69878000 6.65130825 3.74603430 6.94894460 6.22049115 6.41414480 3.50710440 6.61700880 4.67531620 3.39611740 6.20555460 8.00025300 7.02782570 7.71326340 8.95402590 7.10334680 7.60578105 7.44132140 8.04054580 3.67429815 6.58245650 7.62650210 2.79529095 7.61014970 6.45849890 2.43796590 5.85563930 6.56928210 8.05802415 0.88858040 3.32341900 6.66534840 2.00685200 3.14532070 6.84382425 1.01673980 4.61099590 9.17488560 3.01931750 6.34295690 9.66482805 1.47683350 5.54467780 8.11204740 1.59216230 6.37523270 4.48929315 2.62646350 6.88703630 4.09155795 1.53959620 5.53690730 2.80968915 2.51621970 6.30455820 3.57834150 2.55243930 3.31222430 3.71160555 4.32215430 3.13356630 2.30842230 3.62618350 3.97976580 9.78603345 5.94309450 5.38234350 8.73881310 3.14943630 3.94410260 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168 maximum and minimum number of plane-waves per node : 27261 27168 maximum number of plane-waves: 27261 maximum index in each direction: IXMAX= 24 IYMAX= 16 IZMAX= 16 IXMIN= -24 IYMIN= -16 IZMIN= -16 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 193754. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 4271. kBytes fftplans : 28192. kBytes grid : 73088. kBytes one-center: 119. kBytes wavefun : 58084. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 33 NGZ = 33 (NGX =160 NGY =100 NGZ =100) gives a total of 53361 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 92.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2424 Maximum index for augmentation-charges 2160 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.155 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 2x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.6084434E+03 (-0.2818142E+04) number of electron 92.0000000 magnetization augmentation part 92.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6677.03225186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.09483102 PAW double counting = 2545.15452263 -2522.51425245 entropy T*S EENTRO = -0.00020129 eigenvalues EBANDS = -587.50928435 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 608.44336133 eV energy without entropy = 608.44356263 energy(sigma->0) = 608.44342843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.6792165E+03 (-0.6571874E+03) number of electron 92.0000000 magnetization augmentation part 92.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6677.03225186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.09483102 PAW double counting = 2545.15452263 -2522.51425245 entropy T*S EENTRO = 0.01097751 eigenvalues EBANDS = -1266.73700406 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.77317957 eV energy without entropy = -70.78415708 energy(sigma->0) = -70.77683874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1568657E+03 (-0.1560588E+03) number of electron 92.0000000 magnetization augmentation part 92.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6677.03225186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.09483102 PAW double counting = 2545.15452263 -2522.51425245 entropy T*S EENTRO = 0.01302347 eigenvalues EBANDS = -1423.60471684 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -227.63884639 eV energy without entropy = -227.65186986 energy(sigma->0) = -227.64318755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7394617E+01 (-0.7371600E+01) number of electron 92.0000000 magnetization augmentation part 92.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6677.03225186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.09483102 PAW double counting = 2545.15452263 -2522.51425245 entropy T*S EENTRO = 0.01541522 eigenvalues EBANDS = -1431.00172558 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -235.03346338 eV energy without entropy = -235.04887860 energy(sigma->0) = -235.03860178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.2151522E+00 (-0.2150416E+00) number of electron 92.0000020 magnetization augmentation part 4.0578550 magnetization Broyden mixing: rms(total) = 0.27462E+01 rms(broyden)= 0.27444E+01 rms(prec ) = 0.31734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6677.03225186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 266.09483102 PAW double counting = 2545.15452263 -2522.51425245 entropy T*S EENTRO = 0.01553533 eigenvalues EBANDS = -1431.21699786 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -235.24861555 eV energy without entropy = -235.26415088 energy(sigma->0) = -235.25379399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2041219E+02 (-0.4968109E+01) number of electron 92.0000017 magnetization augmentation part 3.4344248 magnetization Broyden mixing: rms(total) = 0.13535E+01 rms(broyden)= 0.13532E+01 rms(prec ) = 0.14939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 1.3208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6876.12991238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 277.11274897 PAW double counting = 4356.16300246 -4335.74028601 entropy T*S EENTRO = 0.02562776 eigenvalues EBANDS = -1220.51760196 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.83642352 eV energy without entropy = -214.86205129 energy(sigma->0) = -214.84496611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2939402E+01 (-0.7033546E+00) number of electron 92.0000016 magnetization augmentation part 3.3139526 magnetization Broyden mixing: rms(total) = 0.66278E+00 rms(broyden)= 0.66264E+00 rms(prec ) = 0.72902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 1.2770 1.7715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -6973.38572554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 282.75562975 PAW double counting = 6378.12881556 -6358.19688403 entropy T*S EENTRO = 0.01890348 eigenvalues EBANDS = -1125.46775832 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.89702148 eV energy without entropy = -211.91592496 energy(sigma->0) = -211.90332264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8241621E+00 (-0.1060143E+00) number of electron 92.0000016 magnetization augmentation part 3.3477146 magnetization Broyden mixing: rms(total) = 0.18078E+00 rms(broyden)= 0.18072E+00 rms(prec ) = 0.23236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 2.3073 1.1415 1.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7020.48831488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 285.58948151 PAW double counting = 7560.58023735 -7540.67866270 entropy T*S EENTRO = 0.02322503 eigenvalues EBANDS = -1080.34882335 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.07285940 eV energy without entropy = -211.09608444 energy(sigma->0) = -211.08060108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1587043E+00 (-0.2957515E-01) number of electron 92.0000016 magnetization augmentation part 3.3274958 magnetization Broyden mixing: rms(total) = 0.66357E-01 rms(broyden)= 0.66291E-01 rms(prec ) = 0.11262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.3166 1.3628 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7048.71298852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 286.96189585 PAW double counting = 7936.43743629 -7916.60077985 entropy T*S EENTRO = 0.01997713 eigenvalues EBANDS = -1053.26969360 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.91415507 eV energy without entropy = -210.93413220 energy(sigma->0) = -210.92081411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2694544E-01 (-0.4843329E-02) number of electron 92.0000016 magnetization augmentation part 3.3207880 magnetization Broyden mixing: rms(total) = 0.44104E-01 rms(broyden)= 0.44094E-01 rms(prec ) = 0.83326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.1146 1.8929 1.0762 1.0762 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7057.35739980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.17495773 PAW double counting = 7954.49719428 -7934.63713411 entropy T*S EENTRO = 0.02533139 eigenvalues EBANDS = -1044.84015676 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.88720963 eV energy without entropy = -210.91254102 energy(sigma->0) = -210.89565342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.1315485E-01 (-0.2006327E-02) number of electron 92.0000016 magnetization augmentation part 3.3239403 magnetization Broyden mixing: rms(total) = 0.28301E-01 rms(broyden)= 0.28283E-01 rms(prec ) = 0.58645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.4290 2.4290 1.1329 1.1329 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7066.95751442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.30096441 PAW double counting = 7922.50872080 -7902.60711731 entropy T*S EENTRO = 0.02530100 eigenvalues EBANDS = -1035.39440689 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.87405478 eV energy without entropy = -210.89935578 energy(sigma->0) = -210.88248845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.3401285E-02 (-0.4757909E-02) number of electron 92.0000016 magnetization augmentation part 3.3203634 magnetization Broyden mixing: rms(total) = 0.27901E-01 rms(broyden)= 0.27850E-01 rms(prec ) = 0.43908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 2.8672 2.6257 1.3267 1.0965 1.0965 0.7744 0.7744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7080.38664693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.55603808 PAW double counting = 7905.66786509 -7885.75465515 entropy T*S EENTRO = 0.02375552 eigenvalues EBANDS = -1022.22700773 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.87065349 eV energy without entropy = -210.89440901 energy(sigma->0) = -210.87857200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2535169E-02 (-0.3289267E-02) number of electron 92.0000016 magnetization augmentation part 3.3190367 magnetization Broyden mixing: rms(total) = 0.20719E-01 rms(broyden)= 0.20655E-01 rms(prec ) = 0.31083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 3.3102 2.4817 1.3521 1.3521 1.0418 1.0418 0.7086 0.7086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7086.08107132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.62497076 PAW double counting = 7890.79289295 -7870.87563919 entropy T*S EENTRO = 0.02517271 eigenvalues EBANDS = -1016.60951221 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.87318866 eV energy without entropy = -210.89836137 energy(sigma->0) = -210.88157957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5058638E-02 (-0.1205185E-02) number of electron 92.0000016 magnetization augmentation part 3.3183926 magnetization Broyden mixing: rms(total) = 0.93385E-02 rms(broyden)= 0.92937E-02 rms(prec ) = 0.16497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 4.2666 2.4069 2.0622 1.3455 1.0351 1.0351 0.9254 0.7066 0.7066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7089.02542590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.65459371 PAW double counting = 7891.87217504 -7871.95508493 entropy T*S EENTRO = 0.02522896 eigenvalues EBANDS = -1013.69973180 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.87824730 eV energy without entropy = -210.90347625 energy(sigma->0) = -210.88665695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.5661078E-02 (-0.2607044E-03) number of electron 92.0000016 magnetization augmentation part 3.3184228 magnetization Broyden mixing: rms(total) = 0.42647E-02 rms(broyden)= 0.42612E-02 rms(prec ) = 0.84353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6851 5.0762 2.4598 2.3636 1.2811 1.2811 1.0114 1.0114 0.9753 0.6956 0.6956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7091.68587859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.65743098 PAW double counting = 7889.97489345 -7870.05514826 entropy T*S EENTRO = 0.02534902 eigenvalues EBANDS = -1011.05055259 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.88390838 eV energy without entropy = -210.90925740 energy(sigma->0) = -210.89235805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4068551E-02 (-0.6994100E-04) number of electron 92.0000016 magnetization augmentation part 3.3184996 magnetization Broyden mixing: rms(total) = 0.35061E-02 rms(broyden)= 0.35040E-02 rms(prec ) = 0.61316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7746 5.9377 2.7402 2.4560 1.6151 1.2444 1.2444 1.0332 1.0332 0.7213 0.7213 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 21.59967643 Ewald energy TEWEN = 4054.27426088 -Hartree energ DENC = -7092.52959206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 287.64699151 PAW double counting = 7890.80273622 -7870.88237600 entropy T*S EENTRO = 0.02531431 eigenvalues EBANDS = -1010.20104853 atomic energy EATOM = 3508.37606032 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.88797693 eV energy without entropy = -210.91329124 energy(sigma->0) = -210.89641503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) ---------------------------------------