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 2024.01.31 21:03:09 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.41 0.75 0.77 0.32 0.73 NPAR = 3 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE 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 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 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 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 = 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 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 PAW_PBE Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.545 0.535 0.514- 4 2.06 3 2.06 7 2.21 2 2.49 2 0.554 0.673 0.422- 5 1.41 6 1.44 1 2.49 3 0.412 0.501 0.523- 11 1.45 10 1.45 1 2.06 4 0.594 0.422 0.455- 12 1.45 13 1.45 1 2.06 5 0.619 0.736 0.445- 15 1.07 14 1.08 16 1.09 2 1.41 6 0.557 0.657 0.328- 18 1.07 19 1.08 17 1.10 2 1.44 7 0.609 0.568 0.642- 28 1.10 8 1.53 9 1.53 1 2.21 8 0.707 0.593 0.635- 23 1.10 22 1.10 24 1.10 7 1.53 9 0.594 0.492 0.709- 27 1.10 26 1.10 25 1.10 7 1.53 10 0.388 0.411 0.550- 29 1.10 31 1.11 30 1.11 3 1.45 11 0.349 0.567 0.557- 33 1.10 32 1.11 34 1.11 3 1.45 12 0.687 0.396 0.464- 35 1.10 36 1.11 37 1.11 4 1.45 13 0.554 0.389 0.373- 39 1.10 40 1.11 38 1.11 4 1.45 14 0.617 0.749 0.516- 5 1.08 15 0.686 0.717 0.427- 5 1.07 16 0.607 0.798 0.409- 5 1.09 17 0.546 0.718 0.289- 6 1.10 18 0.506 0.610 0.311- 6 1.07 19 0.620 0.631 0.305- 6 1.08 20 0.368 0.719 0.390- 41 0.94 21 0.466 0.718 0.425- 41 0.95 22 0.749 0.537 0.613- 8 1.10 23 0.719 0.648 0.588- 8 1.10 24 0.733 0.615 0.701- 8 1.10 25 0.620 0.511 0.775- 9 1.10 26 0.628 0.431 0.689- 9 1.10 27 0.523 0.476 0.717- 9 1.10 28 0.571 0.626 0.663- 7 1.10 29 0.438 0.363 0.526- 10 1.10 30 0.383 0.404 0.624- 10 1.11 31 0.323 0.393 0.522- 10 1.11 32 0.281 0.553 0.532- 11 1.11 33 0.367 0.634 0.535- 11 1.10 34 0.345 0.567 0.631- 11 1.11 35 0.714 0.418 0.528- 12 1.10 36 0.692 0.322 0.462- 12 1.11 37 0.730 0.422 0.410- 12 1.11 38 0.589 0.413 0.312- 13 1.11 39 0.484 0.409 0.369- 13 1.10 40 0.557 0.315 0.371- 13 1.11 41 0.409 0.744 0.429- 20 0.94 21 0.95 LATTYP: Found a simple cubic cell. ALAT = 15.0000000000 Lattice vectors: A1 = ( 15.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 15.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 15.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 3375.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.544906260 0.534846560 0.514368600 0.554135280 0.672509400 0.422067840 0.411742370 0.501185070 0.522732960 0.594251140 0.421618640 0.454881410 0.619411160 0.736317190 0.444880980 0.557216080 0.656616140 0.327683800 0.609344690 0.567602140 0.642447050 0.707424270 0.593302660 0.634884980 0.593784120 0.492386370 0.709201850 0.388340760 0.411269810 0.550312570 0.349310690 0.566879770 0.557050640 0.686663270 0.395610710 0.463934140 0.554376770 0.388918030 0.372958950 0.616545530 0.748503890 0.515848670 0.685930730 0.716759250 0.426860630 0.607124860 0.798276170 0.409135690 0.545616610 0.717579670 0.289199190 0.506250020 0.609965030 0.310624750 0.620042050 0.630591410 0.304569180 0.367517070 0.718733290 0.389538670 0.465846210 0.718438750 0.424863210 0.749175600 0.536979180 0.613441810 0.718730420 0.648248320 0.588075580 0.732618340 0.614824690 0.700503680 0.619678150 0.511418920 0.775327170 0.628415900 0.430867780 0.689291550 0.522817670 0.476351880 0.717356250 0.570732490 0.626490670 0.663472390 0.437930220 0.363018800 0.526374460 0.382801540 0.403642240 0.623841270 0.322691990 0.392576770 0.522156850 0.281443730 0.552657860 0.531662470 0.367120230 0.634463960 0.535088880 0.344579640 0.566788370 0.630994640 0.714169160 0.418168710 0.527957530 0.692415730 0.322094420 0.462251680 0.730158480 0.421542600 0.410174380 0.588658980 0.413005130 0.312039540 0.484081490 0.408859370 0.368693920 0.556692380 0.315178560 0.371094300 0.408580690 0.744481410 0.429131980 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 40 40 41 41 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.066666667 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72 number of dos NEDOS = 301 number of ions NIONS = 41 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 512000 max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973 dimension x,y,z NGX = 80 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160 support grid NGXF= 160 NGYF= 160 NGZF= 160 ions per type = 1 3 9 27 1 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 60; 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 = 118.71 14.00 12.01 1.00 16.00 Ionic Valenz ZVAL = 14.00 5.00 4.00 1.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.75 0.77 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 98.0000 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 = 0.35E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 82.32 555.50 Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193 Thomas-Fermi vector in A = 1.512574 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 23 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 : 3375.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.54490626 0.53484656 0.51436860 0.55413528 0.67250940 0.42206784 0.41174237 0.50118507 0.52273296 0.59425114 0.42161864 0.45488141 0.61941116 0.73631719 0.44488098 0.55721608 0.65661614 0.32768380 0.60934469 0.56760214 0.64244705 0.70742427 0.59330266 0.63488498 0.59378412 0.49238637 0.70920185 0.38834076 0.41126981 0.55031257 0.34931069 0.56687977 0.55705064 0.68666327 0.39561071 0.46393414 0.55437677 0.38891803 0.37295895 0.61654553 0.74850389 0.51584867 0.68593073 0.71675925 0.42686063 0.60712486 0.79827617 0.40913569 0.54561661 0.71757967 0.28919919 0.50625002 0.60996503 0.31062475 0.62004205 0.63059141 0.30456918 0.36751707 0.71873329 0.38953867 0.46584621 0.71843875 0.42486321 0.74917560 0.53697918 0.61344181 0.71873042 0.64824832 0.58807558 0.73261834 0.61482469 0.70050368 0.61967815 0.51141892 0.77532717 0.62841590 0.43086778 0.68929155 0.52281767 0.47635188 0.71735625 0.57073249 0.62649067 0.66347239 0.43793022 0.36301880 0.52637446 0.38280154 0.40364224 0.62384127 0.32269199 0.39257677 0.52215685 0.28144373 0.55265786 0.53166247 0.36712023 0.63446396 0.53508888 0.34457964 0.56678837 0.63099464 0.71416916 0.41816871 0.52795753 0.69241573 0.32209442 0.46225168 0.73015848 0.42154260 0.41017438 0.58865898 0.41300513 0.31203954 0.48408149 0.40885937 0.36869392 0.55669238 0.31517856 0.37109430 0.40858069 0.74448141 0.42913198 position of ions in cartesian coordinates (Angst): 8.17359390 8.02269840 7.71552900 8.31202920 10.08764100 6.33101760 6.17613555 7.51777605 7.84099440 8.91376710 6.32427960 6.82322115 9.29116740 11.04475785 6.67321470 8.35824120 9.84924210 4.91525700 9.14017035 8.51403210 9.63670575 10.61136405 8.89953990 9.52327470 8.90676180 7.38579555 10.63802775 5.82511140 6.16904715 8.25468855 5.23966035 8.50319655 8.35575960 10.29994905 5.93416065 6.95901210 8.31565155 5.83377045 5.59438425 9.24818295 11.22755835 7.73773005 10.28896095 10.75138875 6.40290945 9.10687290 11.97414255 6.13703535 8.18424915 10.76369505 4.33798785 7.59375030 9.14947545 4.65937125 9.30063075 9.45887115 4.56853770 5.51275605 10.78099935 5.84308005 6.98769315 10.77658125 6.37294815 11.23763400 8.05468770 9.20162715 10.78095630 9.72372480 8.82113370 10.98927510 9.22237035 10.50755520 9.29517225 7.67128380 11.62990755 9.42623850 6.46301670 10.33937325 7.84226505 7.14527820 10.76034375 8.56098735 9.39736005 9.95208585 6.56895330 5.44528200 7.89561690 5.74202310 6.05463360 9.35761905 4.84037985 5.88865155 7.83235275 4.22165595 8.28986790 7.97493705 5.50680345 9.51695940 8.02633320 5.16869460 8.50182555 9.46491960 10.71253740 6.27253065 7.91936295 10.38623595 4.83141630 6.93377520 10.95237720 6.32313900 6.15261570 8.82988470 6.19507695 4.68059310 7.26122235 6.13289055 5.53040880 8.35038570 4.72767840 5.56641450 6.12871035 11.16722115 6.43697970 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445 maximum and minimum number of plane-waves per node : 61445 61445 maximum number of plane-waves: 61445 maximum index in each direction: IXMAX= 24 IYMAX= 24 IZMAX= 24 IXMIN= -24 IYMIN= -24 IZMIN= -24 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 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 240757. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5286. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 49 NGZ = 49 (NGX =160 NGY =160 NGZ =160) gives a total of 117649 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 98.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2767 Maximum index for augmentation-charges 2174 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.118 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.5605553E+03 (-0.2864228E+04) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10754.95104205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.24069502 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = -0.04230293 eigenvalues EBANDS = -886.58017928 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 560.55532103 eV energy without entropy = 560.59762396 energy(sigma->0) = 560.56942201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 225 total energy-change (2. order) :-0.5879742E+03 (-0.5622521E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10754.95104205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.24069502 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -1474.60832483 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -27.41892573 eV energy without entropy = -27.43052158 energy(sigma->0) = -27.42279101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) :-0.1933209E+03 (-0.1915841E+03) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10754.95104205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.24069502 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02573154 eigenvalues EBANDS = -1667.94335609 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -220.73982131 eV energy without entropy = -220.76555285 energy(sigma->0) = -220.74839849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.1869122E+02 (-0.1861002E+02) number of electron 98.0000000 magnetization augmentation part 98.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10754.95104205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.24069502 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02521634 eigenvalues EBANDS = -1686.63405719 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.43103761 eV energy without entropy = -239.45625394 energy(sigma->0) = -239.43944305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.4933073E+00 (-0.4928699E+00) number of electron 98.0000043 magnetization augmentation part 11.0128674 magnetization Broyden mixing: rms(total) = 0.26184E+01 rms(broyden)= 0.26164E+01 rms(prec ) = 0.30979E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10754.95104205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 326.24069502 PAW double counting = 3564.54686949 -3612.51388737 entropy T*S EENTRO = 0.02530388 eigenvalues EBANDS = -1687.12745203 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.92434491 eV energy without entropy = -239.94964878 energy(sigma->0) = -239.93277953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 198 total energy-change (2. order) : 0.2250144E+02 (-0.4798037E+01) number of electron 98.0000035 magnetization augmentation part 10.4445756 magnetization Broyden mixing: rms(total) = 0.12750E+01 rms(broyden)= 0.12745E+01 rms(prec ) = 0.14300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 1.3140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -10942.24485684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.79754782 PAW double counting = 5085.93475858 -5132.91266035 entropy T*S EENTRO = 0.02003382 eigenvalues EBANDS = -1488.87289319 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.42290201 eV energy without entropy = -217.44293583 energy(sigma->0) = -217.42957995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 180 total energy-change (2. order) : 0.2932288E+01 (-0.1063062E+01) number of electron 98.0000033 magnetization augmentation part 10.2721376 magnetization Broyden mixing: rms(total) = 0.69199E+00 rms(broyden)= 0.69178E+00 rms(prec ) = 0.75526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6651 1.3168 2.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11043.89514999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61448132 PAW double counting = 6707.40098243 -6756.80012594 entropy T*S EENTRO = 0.02363813 eigenvalues EBANDS = -1387.68960808 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -214.49061398 eV energy without entropy = -214.51425211 energy(sigma->0) = -214.49849336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 207 total energy-change (2. order) : 0.8325725E+00 (-0.1478798E+00) number of electron 98.0000034 magnetization augmentation part 10.2841370 magnetization Broyden mixing: rms(total) = 0.13832E+00 rms(broyden)= 0.13825E+00 rms(prec ) = 0.19671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.3036 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11095.98859614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60291006 PAW double counting = 7958.34389842 -8010.33703470 entropy T*S EENTRO = 0.01579441 eigenvalues EBANDS = -1335.15018165 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.65804145 eV energy without entropy = -213.67383586 energy(sigma->0) = -213.66330625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.1329518E+00 (-0.2976320E-01) number of electron 98.0000034 magnetization augmentation part 10.2563293 magnetization Broyden mixing: rms(total) = 0.68873E-01 rms(broyden)= 0.68798E-01 rms(prec ) = 0.11621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 2.1673 1.0540 1.0540 1.7327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11122.63074472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74355037 PAW double counting = 8195.41130959 -8247.39626416 entropy T*S EENTRO = 0.02401974 eigenvalues EBANDS = -1309.53212865 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.52508968 eV energy without entropy = -213.54910942 energy(sigma->0) = -213.53309626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) : 0.2749115E-01 (-0.1797508E-01) number of electron 98.0000033 magnetization augmentation part 10.2591805 magnetization Broyden mixing: rms(total) = 0.85276E-01 rms(broyden)= 0.85073E-01 rms(prec ) = 0.12415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 2.1603 1.6945 1.0054 1.0054 0.5028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11135.89988732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.89957473 PAW double counting = 8166.11831978 -8217.99651751 entropy T*S EENTRO = 0.02554958 eigenvalues EBANDS = -1296.49980594 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.49759853 eV energy without entropy = -213.52314811 energy(sigma->0) = -213.50611506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) : 0.1342035E-01 (-0.9402777E-02) number of electron 98.0000034 magnetization augmentation part 10.2556476 magnetization Broyden mixing: rms(total) = 0.35070E-01 rms(broyden)= 0.34828E-01 rms(prec ) = 0.71860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 2.0104 2.0104 1.1216 1.1216 0.9199 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11138.52123502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96505919 PAW double counting = 8162.62970180 -8214.47149186 entropy T*S EENTRO = 0.02543213 eigenvalues EBANDS = -1293.96681257 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.48417818 eV energy without entropy = -213.50961032 energy(sigma->0) = -213.49265556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) : 0.1081002E-01 (-0.1905662E-02) number of electron 98.0000034 magnetization augmentation part 10.2595685 magnetization Broyden mixing: rms(total) = 0.19885E-01 rms(broyden)= 0.19874E-01 rms(prec ) = 0.49302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.6109 2.6109 1.1924 1.0213 1.0213 0.9946 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11149.67939407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13452341 PAW double counting = 8147.87854933 -8199.65506071 entropy T*S EENTRO = 0.02502935 eigenvalues EBANDS = -1283.03218362 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.47336816 eV energy without entropy = -213.49839751 energy(sigma->0) = -213.48171128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) : 0.5322416E-02 (-0.1982418E-02) number of electron 98.0000034 magnetization augmentation part 10.2593796 magnetization Broyden mixing: rms(total) = 0.26227E-01 rms(broyden)= 0.26186E-01 rms(prec ) = 0.40560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 3.1178 2.5118 1.3293 1.3293 1.0901 1.0901 0.8256 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11164.72445827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.34805954 PAW double counting = 8110.12456812 -8161.73848496 entropy T*S EENTRO = 0.02449602 eigenvalues EBANDS = -1268.35739435 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.46804575 eV energy without entropy = -213.49254177 energy(sigma->0) = -213.47621109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.7278488E-02 (-0.1958991E-02) number of electron 98.0000034 magnetization augmentation part 10.2552268 magnetization Broyden mixing: rms(total) = 0.14766E-01 rms(broyden)= 0.14661E-01 rms(prec ) = 0.22753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5973 3.9416 2.5573 2.2134 1.3095 1.0602 1.0602 1.0809 0.7504 0.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11172.14954022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.43289682 PAW double counting = 8108.99510941 -8160.57014263 entropy T*S EENTRO = 0.02546696 eigenvalues EBANDS = -1261.06428270 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.47532423 eV energy without entropy = -213.50079119 energy(sigma->0) = -213.48381322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.1188671E-01 (-0.3107726E-03) number of electron 98.0000034 magnetization augmentation part 10.2560343 magnetization Broyden mixing: rms(total) = 0.13208E-01 rms(broyden)= 0.13198E-01 rms(prec ) = 0.18007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 4.7321 2.5725 2.3449 1.0882 1.0882 1.1602 1.1602 0.9209 0.9209 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11176.03383686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42905100 PAW double counting = 8108.38348384 -8159.94777603 entropy T*S EENTRO = 0.02554278 eigenvalues EBANDS = -1257.19884381 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.48721094 eV energy without entropy = -213.51275372 energy(sigma->0) = -213.49572520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 189 total energy-change (2. order) :-0.5597461E-02 (-0.1259061E-03) number of electron 98.0000034 magnetization augmentation part 10.2564322 magnetization Broyden mixing: rms(total) = 0.54031E-02 rms(broyden)= 0.53891E-02 rms(prec ) = 0.83162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7317 5.8181 2.6926 2.2030 1.3721 1.3721 1.0478 1.0478 1.1434 1.1434 0.8069 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.21657099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.42389987 PAW double counting = 8107.69559802 -8159.25239371 entropy T*S EENTRO = 0.02521976 eigenvalues EBANDS = -1256.02372950 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.49280840 eV energy without entropy = -213.51802816 energy(sigma->0) = -213.50121499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.6279922E-02 (-0.9158704E-04) number of electron 98.0000034 magnetization augmentation part 10.2568368 magnetization Broyden mixing: rms(total) = 0.33478E-02 rms(broyden)= 0.33174E-02 rms(prec ) = 0.51109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8008 6.4976 3.0466 2.3405 1.4698 1.4698 1.2568 1.2568 1.0649 1.0649 0.9539 0.7871 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.64011573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.40385771 PAW double counting = 8107.32168917 -8158.87831341 entropy T*S EENTRO = 0.02498301 eigenvalues EBANDS = -1255.58635723 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.49908832 eV energy without entropy = -213.52407134 energy(sigma->0) = -213.50741599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 171 total energy-change (2. order) :-0.3581877E-02 (-0.2850186E-04) number of electron 98.0000034 magnetization augmentation part 10.2566746 magnetization Broyden mixing: rms(total) = 0.20883E-02 rms(broyden)= 0.20877E-02 rms(prec ) = 0.30902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 7.0828 3.2910 2.3145 2.3145 1.4166 1.4166 1.0416 1.0416 1.1106 1.1106 0.8564 0.8564 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.91164478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39931388 PAW double counting = 8110.12259203 -8161.68922349 entropy T*S EENTRO = 0.02503938 eigenvalues EBANDS = -1255.30391537 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50267020 eV energy without entropy = -213.52770958 energy(sigma->0) = -213.51101666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 162 total energy-change (2. order) :-0.2127739E-02 (-0.1930407E-04) number of electron 98.0000034 magnetization augmentation part 10.2566282 magnetization Broyden mixing: rms(total) = 0.15475E-02 rms(broyden)= 0.15473E-02 rms(prec ) = 0.22285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9006 7.4850 3.9017 2.4073 2.4073 0.4012 1.3984 1.3984 1.2308 1.2308 1.0611 1.0611 0.9117 0.9117 0.8023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.92522767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39369584 PAW double counting = 8110.03013134 -8161.60039538 entropy T*S EENTRO = 0.02501657 eigenvalues EBANDS = -1255.28318679 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50479794 eV energy without entropy = -213.52981451 energy(sigma->0) = -213.51313680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 153 total energy-change (2. order) :-0.6966116E-03 (-0.6382309E-05) number of electron 98.0000034 magnetization augmentation part 10.2565601 magnetization Broyden mixing: rms(total) = 0.63570E-03 rms(broyden)= 0.63023E-03 rms(prec ) = 0.10032E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9419 7.7677 4.3984 2.4717 2.4717 1.6165 1.6165 0.4012 1.4184 1.0423 1.0423 1.0576 1.0576 0.8017 0.9823 0.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.98960643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39445069 PAW double counting = 8110.38929290 -8161.95990582 entropy T*S EENTRO = 0.02506335 eigenvalues EBANDS = -1255.21995738 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50549455 eV energy without entropy = -213.53055790 energy(sigma->0) = -213.51384900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.4664984E-03 (-0.2194153E-05) number of electron 98.0000034 magnetization augmentation part 10.2565469 magnetization Broyden mixing: rms(total) = 0.38032E-03 rms(broyden)= 0.37995E-03 rms(prec ) = 0.59740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9694 8.0337 4.9722 2.6072 2.6072 1.7756 1.6757 0.4012 1.3119 1.0390 1.0390 1.1347 1.1347 1.0390 1.0390 0.8196 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.98233684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39363242 PAW double counting = 8109.75124518 -8161.31998724 entropy T*S EENTRO = 0.02506878 eigenvalues EBANDS = -1255.22875149 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50596105 eV energy without entropy = -213.53102983 energy(sigma->0) = -213.51431731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 144 total energy-change (2. order) :-0.1629161E-03 (-0.7065626E-06) number of electron 98.0000034 magnetization augmentation part 10.2565090 magnetization Broyden mixing: rms(total) = 0.43831E-03 rms(broyden)= 0.43776E-03 rms(prec ) = 0.60495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0000 7.9966 5.4991 2.9121 2.4808 1.9579 1.6661 1.6661 0.4012 1.3068 1.3068 1.0213 1.0213 1.0635 1.0635 0.7999 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11177.99850347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39420706 PAW double counting = 8109.77346199 -8161.34187417 entropy T*S EENTRO = 0.02507795 eigenvalues EBANDS = -1255.21366147 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50612396 eV energy without entropy = -213.53120192 energy(sigma->0) = -213.51448328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 99 total energy-change (2. order) :-0.1038593E-03 (-0.5687859E-06) number of electron 98.0000034 magnetization augmentation part 10.2564884 magnetization Broyden mixing: rms(total) = 0.18434E-03 rms(broyden)= 0.18384E-03 rms(prec ) = 0.26207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 8.1877 5.9329 3.3431 2.5445 2.3163 1.6930 1.6930 0.4012 1.2680 1.1504 1.1504 1.0079 1.0079 1.0682 1.0682 0.8020 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11178.00037107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39398160 PAW double counting = 8109.72123993 -8161.28966678 entropy T*S EENTRO = 0.02506676 eigenvalues EBANDS = -1255.21164642 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50622782 eV energy without entropy = -213.53129459 energy(sigma->0) = -213.51458341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 117 total energy-change (2. order) :-0.2996795E-04 (-0.2444448E-06) number of electron 98.0000034 magnetization augmentation part 10.2565103 magnetization Broyden mixing: rms(total) = 0.19283E-03 rms(broyden)= 0.19195E-03 rms(prec ) = 0.24799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0199 8.2134 6.0865 3.3727 2.7380 2.4348 1.7638 1.7638 0.4012 1.2637 1.2637 1.3164 1.0111 1.0111 1.0476 1.0476 0.9830 0.9830 0.8097 0.8672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11178.00122427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39371270 PAW double counting = 8109.69504913 -8161.26358274 entropy T*S EENTRO = 0.02506025 eigenvalues EBANDS = -1255.21044101 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50625779 eV energy without entropy = -213.53131804 energy(sigma->0) = -213.51461121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.1647632E-04 (-0.1110965E-06) number of electron 98.0000034 magnetization augmentation part 10.2565277 magnetization Broyden mixing: rms(total) = 0.12871E-03 rms(broyden)= 0.12869E-03 rms(prec ) = 0.17156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0652 8.3970 6.5499 4.0544 2.7045 2.3616 2.0311 2.0311 0.4012 1.2467 1.2467 1.2471 1.2471 1.0125 1.0125 1.1046 1.1046 0.8027 0.9296 0.9296 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11178.00877354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39371834 PAW double counting = 8109.75477273 -8161.32350802 entropy T*S EENTRO = 0.02506091 eigenvalues EBANDS = -1255.20271283 atomic energy EATOM = 4779.86076685 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -213.50627427 eV energy without entropy = -213.53133518 energy(sigma->0) = -213.51462791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 126 total energy-change (2. order) :-0.7857040E-05 (-0.6819382E-07) number of electron 98.0000034 magnetization augmentation part 10.2565277 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.14920346 Ewald energy TEWEN = 7131.84519784 -Hartree energ DENC = -11178.01333152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.39373212 PAW 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-.270E+02 0.884E+01 0.910E+02 0.295E+02 -.709E+01 -.954E+02 -.245E+01 -.173E+01 0.443E+01 -.615E-04 -.239E-04 0.495E-04 0.687E+02 0.227E+02 0.530E+02 -.742E+02 -.212E+02 -.534E+02 0.543E+01 -.148E+01 0.374E+00 -.213E-04 0.195E-04 0.388E-04 0.399E+01 0.920E+02 0.336E+02 -.386E+01 -.974E+02 -.337E+02 -.124E+00 0.540E+01 0.168E+00 -.269E-04 0.988E-04 0.802E-05 0.237E+03 -.283E+03 0.233E+02 -.243E+03 0.316E+03 0.637E+01 0.283E+01 -.299E+02 -.282E+02 -.685E-03 -.309E-03 -.624E-05 ----------------------------------------------------------------------------------------------- -.193E+02 0.197E+02 0.307E+02 -.341E-12 0.398E-12 0.113E-12 0.193E+02 -.197E+02 -.307E+02 -.353E-02 -.317E-02 0.946E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17359 8.02270 7.71553 0.039247 1.039437 -0.849349 8.31203 10.08764 6.33102 -0.062199 -2.041092 0.454427 6.17614 7.51778 7.84099 0.176921 0.178375 -0.125580 8.91377 6.32428 6.82322 -0.146865 0.025883 0.034559 9.29117 11.04476 6.67321 0.177053 0.164347 0.724191 8.35824 9.84924 4.91526 -0.025201 -0.180345 0.083989 9.14017 8.51403 9.63671 0.045780 0.125783 0.095287 10.61136 8.89954 9.52327 0.030303 -0.024647 -0.022664 8.90676 7.38580 10.63803 -0.035974 -0.087054 -0.058192 5.82511 6.16905 8.25469 0.080886 -0.045959 -0.019004 5.23966 8.50320 8.35576 -0.059777 0.106199 0.045906 10.29995 5.93416 6.95901 0.118293 0.046794 0.016519 8.31565 5.83377 5.59438 -0.037539 0.014257 -0.052727 9.24818 11.22756 7.73773 0.144525 0.394730 0.627008 10.28896 10.75139 6.40291 1.243424 -0.294452 -0.180861 9.10687 11.97414 6.13704 -0.240526 0.637484 -0.191369 8.18425 10.76370 4.33799 -0.160034 0.470941 -0.024525 7.59375 9.14948 4.65937 -0.815998 -0.756881 -0.493367 9.30063 9.45887 4.56854 0.967250 -0.434025 -0.340437 5.51276 10.78100 5.84308 -0.923697 -0.733379 -1.116155 6.98769 10.77658 6.37295 2.486080 -1.664818 -0.116756 11.23763 8.05469 9.20163 0.014623 -0.027278 0.002998 10.78096 9.72372 8.82113 0.014799 0.069277 -0.059923 10.98928 9.22237 10.50756 0.027298 0.008897 0.059056 9.29517 7.67128 11.62991 0.031873 0.029772 0.041965 9.42624 6.46302 10.33937 0.012104 -0.038451 0.010727 7.84227 7.14528 10.76034 -0.066022 -0.021364 0.004322 8.56099 9.39736 9.95209 -0.018419 0.029281 -0.014696 6.56895 5.44528 7.89562 0.002362 -0.055430 -0.006809 5.74202 6.05463 9.35762 0.006583 0.014442 0.028586 4.84038 5.88865 7.83235 0.012292 0.005938 -0.030726 4.22166 8.28987 7.97494 0.003048 -0.006693 -0.016451 5.50680 9.51696 8.02633 0.001712 0.056077 -0.051369 5.16869 8.50183 9.46492 -0.001439 -0.027244 0.051520 10.71254 6.27253 7.91936 0.031439 0.000694 0.033443 10.38624 4.83142 6.93378 -0.012079 -0.046250 0.017922 10.95238 6.32314 6.15262 0.063955 0.036270 -0.067630 8.82988 6.19508 4.68059 0.036136 0.021541 -0.021556 7.26122 6.13289 5.53041 -0.072275 0.028333 -0.002502 8.35039 4.72768 5.56641 0.009361 -0.027369 0.030809 6.12871 11.16722 6.43698 -3.099303 3.007977 1.499414 ----------------------------------------------------------------------------------- total drift: 0.000986 0.013700 -0.002029 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -213.5062821252 eV energy without entropy= -213.5313450135 energy(sigma->0) = -213.51463642 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.3 % volume of typ 2: 0.2 % volume of typ 3: 0.5 % volume of typ 4: 0.1 % volume of typ 5: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.949 0.966 10.016 11.930 2 0.982 2.128 0.025 3.135 3 0.957 2.145 0.021 3.123 4 0.958 2.150 0.021 3.130 5 0.680 1.529 0.041 2.249 6 0.679 1.521 0.038 2.238 7 0.665 1.422 0.026 2.113 8 0.672 1.501 0.027 2.199 9 0.672 1.499 0.026 2.197 10 0.670 1.475 0.036 2.180 11 0.670 1.479 0.035 2.184 12 0.670 1.480 0.036 2.186 13 0.670 1.479 0.035 2.184 14 0.171 0.002 0.000 0.173 15 0.173 0.002 0.000 0.176 16 0.168 0.002 0.000 0.170 17 0.167 0.002 0.000 0.169 18 0.174 0.002 0.000 0.176 19 0.172 0.002 0.000 0.175 20 0.168 0.007 0.001 0.176 21 0.159 0.009 0.001 0.169 22 0.166 0.002 0.000 0.168 23 0.166 0.002 0.000 0.168 24 0.164 0.002 0.000 0.167 25 0.164 0.002 0.000 0.166 26 0.165 0.002 0.000 0.167 27 0.165 0.002 0.000 0.167 28 0.165 0.002 0.000 0.168 29 0.166 0.002 0.000 0.168 30 0.165 0.002 0.000 0.167 31 0.165 0.002 0.000 0.167 32 0.165 0.002 0.000 0.167 33 0.164 0.002 0.000 0.166 34 0.166 0.002 0.000 0.168 35 0.167 0.002 0.000 0.169 36 0.165 0.002 0.000 0.167 37 0.166 0.002 0.000 0.168 38 0.165 0.002 0.000 0.168 39 0.166 0.002 0.000 0.168 40 0.165 0.002 0.000 0.167 41 1.246 2.998 0.016 4.260 -------------------------------------------------- tot 15.63 23.84 10.40 49.88 total amount of memory used by VASP MPI-rank0 240757. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 5286. kBytes fftplans : 48860. kBytes grid : 132280. kBytes one-center: 637. kBytes wavefun : 23694. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 47.205 User time (sec): 39.963 System time (sec): 7.242 Elapsed time (sec): 48.454 Maximum memory used (kb): 800680. Average memory used (kb): N/A Minor page faults: 250974 Major page faults: 0 Voluntary context switches: 6153