./iterations/neb0_image01_iter21_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status: finishedvasp.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 2024.09.26 22:25:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.257 0.484 0.523- 4 1.74 5 1.76 6 1.76 2 0.775 0.470 0.548- 8 1.74 9 1.75 7 1.75 3 0.624 0.427 0.415- 28 1.01 29 1.02 7 1.72 4 0.325 0.599 0.543- 12 1.48 11 1.49 10 1.67 1 1.74 5 0.142 0.495 0.499- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.301 0.349 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.736 0.453 0.411- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.879 0.531 0.575- 22 1.49 23 1.49 24 1.50 2 1.74 9 0.711 0.419 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.399 0.618 0.440- 19 0.97 4 1.67 11 0.267 0.698 0.557- 4 1.49 12 0.384 0.580 0.641- 4 1.48 13 0.117 0.615 0.496- 5 1.49 14 0.091 0.437 0.589- 5 1.49 15 0.117 0.442 0.390- 5 1.49 16 0.364 0.328 0.433- 6 1.49 17 0.226 0.269 0.520- 6 1.49 18 0.351 0.331 0.634- 6 1.49 19 0.375 0.640 0.368- 10 0.97 20 0.761 0.556 0.348- 7 1.50 21 0.777 0.353 0.357- 7 1.49 22 0.924 0.554 0.466- 8 1.49 23 0.936 0.456 0.642- 8 1.49 24 0.870 0.639 0.637- 8 1.50 25 0.628 0.485 0.676- 9 1.49 26 0.768 0.430 0.761- 9 1.50 27 0.687 0.300 0.643- 9 1.49 28 0.598 0.356 0.382- 3 1.01 29 0.576 0.487 0.425- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.256586350 0.484254160 0.522968170 0.775429790 0.470226510 0.547812210 0.623623030 0.427426280 0.414664230 0.325315640 0.599036950 0.543227710 0.141528750 0.494840310 0.498570320 0.301479270 0.349054770 0.527921600 0.736184450 0.452700860 0.411491260 0.878531050 0.531345860 0.575049160 0.711219550 0.419452490 0.658360980 0.398601820 0.618129650 0.440104660 0.266554380 0.698238100 0.556840400 0.384061230 0.579863630 0.640761280 0.117034040 0.615244990 0.496076510 0.090774120 0.437364020 0.588719680 0.116795210 0.442108140 0.390121740 0.363650320 0.328247200 0.432914740 0.225533290 0.268924390 0.520256960 0.350962370 0.331223090 0.634231720 0.375052760 0.640115110 0.367903990 0.761170640 0.555585300 0.348294210 0.776975050 0.353099940 0.356990460 0.923621820 0.553693970 0.466277480 0.936420090 0.455544850 0.642387190 0.870056760 0.638913500 0.637115370 0.627910110 0.485026710 0.676432600 0.767932260 0.430383440 0.760584670 0.687122860 0.299611940 0.643318070 0.598157310 0.356146520 0.382373300 0.576149640 0.487165630 0.424649900 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 ---------------------------------------------------------------------------------------- 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 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 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 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 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 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 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) 0.25658635 0.48425416 0.52296817 0.77542979 0.47022651 0.54781221 0.62362303 0.42742628 0.41466423 0.32531564 0.59903695 0.54322771 0.14152875 0.49484031 0.49857032 0.30147927 0.34905477 0.52792160 0.73618445 0.45270086 0.41149126 0.87853105 0.53134586 0.57504916 0.71121955 0.41945249 0.65836098 0.39860182 0.61812965 0.44010466 0.26655438 0.69823810 0.55684040 0.38406123 0.57986363 0.64076128 0.11703404 0.61524499 0.49607651 0.09077412 0.43736402 0.58871968 0.11679521 0.44210814 0.39012174 0.36365032 0.32824720 0.43291474 0.22553329 0.26892439 0.52025696 0.35096237 0.33122309 0.63423172 0.37505276 0.64011511 0.36790399 0.76117064 0.55558530 0.34829421 0.77697505 0.35309994 0.35699046 0.92362182 0.55369397 0.46627748 0.93642009 0.45554485 0.64238719 0.87005676 0.63891350 0.63711537 0.62791011 0.48502671 0.67643260 0.76793226 0.43038344 0.76058467 0.68712286 0.29961194 0.64331807 0.59815731 0.35614652 0.38237330 0.57614964 0.48716563 0.42464990 position of ions in cartesian coordinates (Angst): 3.84879525 5.81104992 6.27561804 11.63144685 5.64271812 6.57374652 9.35434545 5.12911536 4.97597076 4.87973460 7.18844340 6.51873252 2.12293125 5.93808372 5.98284384 4.52218905 4.18865724 6.33505920 11.04276675 5.43241032 4.93789512 13.17796575 6.37615032 6.90058992 10.66829325 5.03342988 7.90033176 5.97902730 7.41755580 5.28125592 3.99831570 8.37885720 6.68208480 5.76091845 6.95836356 7.68913536 1.75551060 7.38293988 5.95291812 1.36161180 5.24836824 7.06463616 1.75192815 5.30529768 4.68146088 5.45475480 3.93896640 5.19497688 3.38299935 3.22709268 6.24308352 5.26443555 3.97467708 7.61078064 5.62579140 7.68138132 4.41484788 11.41755960 6.66702360 4.17953052 11.65462575 4.23719928 4.28388552 13.85432730 6.64432764 5.59532976 14.04630135 5.46653820 7.70864628 13.05085140 7.66696200 7.64538444 9.41865165 5.82032052 8.11719120 11.51898390 5.16460128 9.12701604 10.30684290 3.59534328 7.71981684 8.97235965 4.27375824 4.58847960 8.64224460 5.84598756 5.09579880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4335 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4041260E+03 (-0.1592214E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3206.88620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53939817 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01432299 eigenvalues EBANDS = -342.64610139 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.12600158 eV energy without entropy = 404.14032457 energy(sigma->0) = 404.13077591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.4166963E+03 (-0.3985144E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3206.88620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53939817 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01109621 eigenvalues EBANDS = -759.36779328 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.57027111 eV energy without entropy = -12.58136732 energy(sigma->0) = -12.57396985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1262199E+03 (-0.1254402E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3206.88620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53939817 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01496922 eigenvalues EBANDS = -885.59155666 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.79016149 eV energy without entropy = -138.80513070 energy(sigma->0) = -138.79515122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1012405E+02 (-0.1009643E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3206.88620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53939817 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01755068 eigenvalues EBANDS = -895.71819148 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.91421484 eV energy without entropy = -148.93176552 energy(sigma->0) = -148.92006506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2969383E+00 (-0.2968042E+00) number of electron 64.0000010 magnetization augmentation part 1.0292289 magnetization Broyden mixing: rms(total) = 0.24795E+01 rms(broyden)= 0.24783E+01 rms(prec ) = 0.27939E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3206.88620169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53939817 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01787387 eigenvalues EBANDS = -896.01545298 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21115315 eV energy without entropy = -149.22902702 energy(sigma->0) = -149.21711111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1246922E+02 (-0.3726304E+01) number of electron 64.0000010 magnetization augmentation part 0.5868817 magnetization Broyden mixing: rms(total) = 0.13112E+01 rms(broyden)= 0.13110E+01 rms(prec ) = 0.14036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 1.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3320.83687437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.39502026 PAW double counting = 3167.03344022 -3068.33509214 entropy T*S EENTRO = 0.02547966 eigenvalues EBANDS = -776.13774236 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.74192934 eV energy without entropy = -136.76740901 energy(sigma->0) = -136.75042256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1433103E+01 (-0.5068805E+00) number of electron 64.0000011 magnetization augmentation part 0.4592014 magnetization Broyden mixing: rms(total) = 0.60242E+00 rms(broyden)= 0.60219E+00 rms(prec ) = 0.66457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 1.3249 1.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3365.62282992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.17656697 PAW double counting = 5324.30494448 -5226.09373768 entropy T*S EENTRO = 0.02313469 eigenvalues EBANDS = -733.21074414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.30882622 eV energy without entropy = -135.33196091 energy(sigma->0) = -135.31653779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6264144E+00 (-0.9146289E-01) number of electron 64.0000011 magnetization augmentation part 0.4912226 magnetization Broyden mixing: rms(total) = 0.21115E+00 rms(broyden)= 0.21113E+00 rms(prec ) = 0.25159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.2327 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3385.55482367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97732675 PAW double counting = 6194.81030955 -6096.78870112 entropy T*S EENTRO = 0.01966976 eigenvalues EBANDS = -714.26003246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.68241182 eV energy without entropy = -134.70208158 energy(sigma->0) = -134.68896840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1580754E+00 (-0.3023905E-01) number of electron 64.0000011 magnetization augmentation part 0.4969586 magnetization Broyden mixing: rms(total) = 0.59492E-01 rms(broyden)= 0.59442E-01 rms(prec ) = 0.94395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.2086 1.1589 1.1589 0.9915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3407.45108069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.50832238 PAW double counting = 6662.69788280 -6564.81574632 entropy T*S EENTRO = 0.01725778 eigenvalues EBANDS = -693.59481178 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52433644 eV energy without entropy = -134.54159422 energy(sigma->0) = -134.53008904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1933501E-01 (-0.5074011E-02) number of electron 64.0000011 magnetization augmentation part 0.4907942 magnetization Broyden mixing: rms(total) = 0.39359E-01 rms(broyden)= 0.39343E-01 rms(prec ) = 0.66701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 2.0510 2.0510 0.9607 1.1763 1.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3414.68840037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.78606117 PAW double counting = 6657.44144271 -6559.55050854 entropy T*S EENTRO = 0.01561815 eigenvalues EBANDS = -686.62305392 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50500143 eV energy without entropy = -134.52061957 energy(sigma->0) = -134.51020748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8227434E-02 (-0.9704876E-03) number of electron 64.0000011 magnetization augmentation part 0.4901138 magnetization Broyden mixing: rms(total) = 0.18108E-01 rms(broyden)= 0.18105E-01 rms(prec ) = 0.42083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.4299 2.4299 1.0319 1.0319 1.1297 1.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3420.17149397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.93592334 PAW double counting = 6619.47182334 -6521.54712634 entropy T*S EENTRO = 0.01601190 eigenvalues EBANDS = -681.31575164 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49677399 eV energy without entropy = -134.51278590 energy(sigma->0) = -134.50211129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3807026E-02 (-0.6946581E-03) number of electron 64.0000011 magnetization augmentation part 0.4901647 magnetization Broyden mixing: rms(total) = 0.12294E-01 rms(broyden)= 0.12292E-01 rms(prec ) = 0.27590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5963 3.0015 2.5013 0.9176 1.1817 1.1817 1.1953 1.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3426.13908539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12671721 PAW double counting = 6607.47375864 -6509.53456909 entropy T*S EENTRO = 0.01625896 eigenvalues EBANDS = -675.54988667 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49296697 eV energy without entropy = -134.50922593 energy(sigma->0) = -134.49838662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.3180771E-02 (-0.2783131E-03) number of electron 64.0000011 magnetization augmentation part 0.4903057 magnetization Broyden mixing: rms(total) = 0.82906E-02 rms(broyden)= 0.82895E-02 rms(prec ) = 0.17129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 4.2737 2.3943 2.3943 1.1351 1.1351 0.9482 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3429.82144112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17993649 PAW double counting = 6584.43757143 -6486.48525819 entropy T*S EENTRO = 0.01579490 eigenvalues EBANDS = -671.93659062 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49614774 eV energy without entropy = -134.51194264 energy(sigma->0) = -134.50141270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7733639E-02 (-0.2739202E-03) number of electron 64.0000011 magnetization augmentation part 0.4907883 magnetization Broyden mixing: rms(total) = 0.50904E-02 rms(broyden)= 0.50890E-02 rms(prec ) = 0.83387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 5.0353 2.6924 2.2915 1.1603 1.1603 1.3053 1.3053 0.9807 0.9807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.08743703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22205081 PAW double counting = 6585.44323363 -6487.48904140 entropy T*S EENTRO = 0.01547963 eigenvalues EBANDS = -668.72200640 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50388138 eV energy without entropy = -134.51936101 energy(sigma->0) = -134.50904125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6496692E-02 (-0.9575997E-04) number of electron 64.0000011 magnetization augmentation part 0.4913625 magnetization Broyden mixing: rms(total) = 0.37348E-02 rms(broyden)= 0.37336E-02 rms(prec ) = 0.55308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9262 5.9405 2.7534 2.3084 1.9693 1.1376 1.1376 1.0805 1.0805 0.9522 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.57572823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20685464 PAW double counting = 6586.38611703 -6488.43342687 entropy T*S EENTRO = 0.01598148 eigenvalues EBANDS = -668.22401549 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51037807 eV energy without entropy = -134.52635955 energy(sigma->0) = -134.51570523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3168297E-02 (-0.3265190E-04) number of electron 64.0000011 magnetization augmentation part 0.4909978 magnetization Broyden mixing: rms(total) = 0.27538E-02 rms(broyden)= 0.27531E-02 rms(prec ) = 0.39773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 6.6518 3.0591 2.2172 2.2172 1.2680 1.2680 1.1250 1.1250 0.9558 0.9384 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.84547206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20488085 PAW double counting = 6591.58523180 -6493.63387228 entropy T*S EENTRO = 0.01599585 eigenvalues EBANDS = -667.95414990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51354637 eV energy without entropy = -134.52954222 energy(sigma->0) = -134.51887832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1772713E-02 (-0.2567017E-04) number of electron 64.0000011 magnetization augmentation part 0.4908644 magnetization Broyden mixing: rms(total) = 0.12858E-02 rms(broyden)= 0.12851E-02 rms(prec ) = 0.21988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0141 7.1785 3.5092 2.3561 2.3561 1.1153 1.1153 1.2415 1.2415 1.2656 0.9909 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.85128676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19863473 PAW double counting = 6593.52680509 -6495.57514831 entropy T*S EENTRO = 0.01570416 eigenvalues EBANDS = -667.94386736 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51531908 eV energy without entropy = -134.53102324 energy(sigma->0) = -134.52055380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1239362E-02 (-0.1096622E-04) number of electron 64.0000011 magnetization augmentation part 0.4907655 magnetization Broyden mixing: rms(total) = 0.17842E-02 rms(broyden)= 0.17838E-02 rms(prec ) = 0.22054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0291 7.6835 3.6325 2.3663 2.3663 1.9683 1.1456 1.1456 1.1606 0.9211 0.9775 0.9775 1.0167 1.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.92522514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19870741 PAW double counting = 6594.15710686 -6496.20584870 entropy T*S EENTRO = 0.01575485 eigenvalues EBANDS = -667.87089310 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51655844 eV energy without entropy = -134.53231329 energy(sigma->0) = -134.52181006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.5290980E-03 (-0.2222165E-05) number of electron 64.0000011 magnetization augmentation part 0.4907242 magnetization Broyden mixing: rms(total) = 0.97769E-03 rms(broyden)= 0.97764E-03 rms(prec ) = 0.13002E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1507 8.3488 4.5378 2.6892 2.6404 2.0427 1.3970 1.1100 1.1100 1.1517 1.1517 0.9270 1.0385 0.9825 0.9825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.94295962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19855547 PAW double counting = 6593.00462357 -6495.05323207 entropy T*S EENTRO = 0.01579617 eigenvalues EBANDS = -667.85371044 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51708754 eV energy without entropy = -134.53288371 energy(sigma->0) = -134.52235293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4396412E-03 (-0.9265484E-05) number of electron 64.0000011 magnetization augmentation part 0.4908848 magnetization Broyden mixing: rms(total) = 0.10504E-02 rms(broyden)= 0.10500E-02 rms(prec ) = 0.12147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0532 8.3707 4.6377 2.7649 2.5153 1.8955 1.3465 1.3465 1.0795 1.0795 1.1174 1.1174 0.9242 1.0000 1.0000 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.91721615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19681762 PAW double counting = 6591.61643135 -6493.66484861 entropy T*S EENTRO = 0.01593064 eigenvalues EBANDS = -667.87848141 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51752718 eV energy without entropy = -134.53345782 energy(sigma->0) = -134.52283739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.2870882E-04 (-0.1099214E-05) number of electron 64.0000011 magnetization augmentation part 0.4908693 magnetization Broyden mixing: rms(total) = 0.80156E-03 rms(broyden)= 0.80139E-03 rms(prec ) = 0.91960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0630 8.3720 4.7799 2.6578 2.6578 1.9042 1.9042 1.2891 1.2891 1.1555 1.1555 1.2444 0.9735 0.9735 0.9219 0.8651 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.92528835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19721238 PAW double counting = 6591.95383247 -6494.00223670 entropy T*S EENTRO = 0.01588715 eigenvalues EBANDS = -667.87080221 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51755589 eV energy without entropy = -134.53344304 energy(sigma->0) = -134.52285161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.7177687E-04 (-0.2806212E-05) number of electron 64.0000011 magnetization augmentation part 0.4907972 magnetization Broyden mixing: rms(total) = 0.46433E-03 rms(broyden)= 0.46396E-03 rms(prec ) = 0.54448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1093 8.5925 5.6376 2.8311 2.8311 2.2367 2.2367 1.1682 1.1682 1.1467 1.1467 1.1674 1.0018 1.0018 0.9542 0.9542 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.93025716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19723165 PAW double counting = 6592.02003793 -6494.06826038 entropy T*S EENTRO = 0.01579677 eigenvalues EBANDS = -667.86601586 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51762767 eV energy without entropy = -134.53342444 energy(sigma->0) = -134.52289326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2266835E-04 (-0.3911523E-06) number of electron 64.0000011 magnetization augmentation part 0.4908111 magnetization Broyden mixing: rms(total) = 0.32317E-03 rms(broyden)= 0.32306E-03 rms(prec ) = 0.36779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0857 8.8579 5.9549 3.1456 2.4429 2.4429 2.1301 1.1345 1.1345 1.1037 1.1037 1.1403 1.1403 1.1886 0.9764 0.9764 0.9288 0.8707 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.92927692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19723577 PAW double counting = 6591.98419798 -6494.03249425 entropy T*S EENTRO = 0.01581680 eigenvalues EBANDS = -667.86696909 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51765033 eV energy without entropy = -134.53346713 energy(sigma->0) = -134.52292260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.6796021E-05 (-0.1739385E-06) number of electron 64.0000011 magnetization augmentation part 0.4908111 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1693.46784794 -Hartree energ DENC = -3433.93140975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19733949 PAW double counting = 6592.04077990 -6494.08912354 entropy T*S EENTRO = 0.01582732 eigenvalues EBANDS = -667.86490993 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51765713 eV energy without entropy = -134.53348445 energy(sigma->0) = -134.52293290 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.3494 2 -71.9363 3 -72.2112 4 -93.2454 5 -92.9165 6 -93.0167 7 -92.7597 8 -92.6799 9 -92.6131 10 -80.0709 11 -40.1385 12 -40.0852 13 -40.1685 14 -40.0039 15 -40.0345 16 -40.1337 17 -40.2744 18 -40.1714 19 -44.3962 20 -39.6689 21 -39.7078 22 -39.9871 23 -39.8062 24 -39.8091 25 -39.7227 26 -39.7825 27 -39.7681 28 -42.9334 29 -42.8068 E-fermi : -5.0791 XC(G=0): -1.8691 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4185 2.00000 2 -20.3855 2.00000 3 -20.1083 2.00000 4 -19.6083 2.00000 5 -13.4773 2.00000 6 -12.9956 2.00000 7 -12.7691 2.00000 8 -12.6944 2.00000 9 -12.1331 2.00000 10 -11.3982 2.00000 11 -11.2295 2.00000 12 -10.7196 2.00000 13 -9.3921 2.00000 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5.46929 5.46929 Ewald 2160.88762 -227.08544 -240.33618 216.21247 -65.75883 11.41383 Hartree 2503.14047 482.02231 448.76996 121.04885 -50.90959 3.32475 E(xc) -230.18220 -230.88187 -230.80788 0.20328 -0.02238 0.11498 Local -5303.93683 -909.09181 -862.27214 -333.71783 117.25517 -9.50415 n-local 108.73349 106.80071 104.50564 1.33331 0.67152 0.33963 augment -20.34725 -20.10035 -20.91885 0.08149 0.21912 -0.27619 Kinetic 773.19530 789.59010 792.31699 -4.97061 -1.39913 -5.36718 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0401194 -3.2770506 -3.2731594 0.1909604 0.0558907 0.0456747 in kB -2.2550048 -2.4307482 -2.4278619 0.1416446 0.0414569 0.0338791 external PRESSURE = -2.3712050 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors 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0.451E-04 ----------------------------------------------------------------------------------------------- 0.304E+02 -.523E+01 0.150E+02 0.142E-13 -.284E-13 0.719E-13 -.304E+02 0.522E+01 -.150E+02 -.953E-03 0.824E-03 -.826E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.84880 5.81105 6.27562 -0.009561 -0.042003 -0.012223 11.63145 5.64272 6.57375 -0.017516 0.013658 -0.068252 9.35435 5.12912 4.97597 -0.040859 0.062941 0.021267 4.87973 7.18844 6.51873 0.093480 0.012921 -0.185706 2.12293 5.93808 5.98284 0.021438 -0.016163 0.026351 4.52219 4.18866 6.33506 -0.009368 0.029968 -0.022426 11.04277 5.43241 4.93790 0.030088 0.049947 0.018655 13.17797 6.37615 6.90059 -0.001835 -0.035694 0.096304 10.66829 5.03343 7.90033 -0.005539 -0.016028 0.035877 5.97903 7.41756 5.28126 -0.092025 -0.009128 0.064552 3.99832 8.37886 6.68208 -0.003645 0.018408 0.005698 5.76092 6.95836 7.68914 0.047767 -0.011262 0.061263 1.75551 7.38294 5.95292 0.006083 0.014693 -0.007931 1.36161 5.24837 7.06464 0.025908 0.000736 -0.010772 1.75193 5.30530 4.68146 0.004900 -0.002090 -0.021589 5.45475 3.93897 5.19498 0.006733 -0.008292 -0.002187 3.38300 3.22709 6.24308 0.000634 -0.001330 0.007067 5.26444 3.97468 7.61078 0.019080 -0.001760 0.019618 5.62579 7.68138 4.41485 0.028064 -0.019799 0.044648 11.41756 6.66702 4.17953 -0.011272 -0.022261 0.011989 11.65463 4.23720 4.28389 -0.000758 -0.020390 -0.009405 13.85433 6.64433 5.59533 0.015712 0.001503 -0.035420 14.04630 5.46654 7.70865 -0.055505 0.021502 -0.005778 13.05085 7.66696 7.64538 -0.009471 0.010084 -0.008555 9.41865 5.82032 8.11719 -0.012004 -0.000245 0.000369 11.51898 5.16460 9.12702 -0.011698 0.002439 -0.010150 10.30684 3.59534 7.71982 0.002872 0.004960 0.002636 8.97236 4.27376 4.58848 -0.035012 -0.029196 -0.020425 8.64224 5.84599 5.09580 0.013308 -0.008118 0.004524 ----------------------------------------------------------------------------------- total drift: 0.007406 -0.009714 0.001814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5176571296 eV energy without entropy= -134.5334844495 energy(sigma->0) = -134.52293290 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.221 4 0.681 0.970 0.261 1.912 5 0.694 0.988 0.167 1.850 6 0.693 0.993 0.164 1.850 7 0.679 0.982 0.240 1.901 8 0.691 0.993 0.170 1.854 9 0.691 0.987 0.169 1.847 10 1.246 2.936 0.010 4.193 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.151 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 146.838 User time (sec): 145.714 System time (sec): 1.124 Elapsed time (sec): 146.995 Maximum memory used (kb): 1193632. Average memory used (kb): N/A Minor page faults: 166007 Major page faults: 0 Voluntary context switches: 2059