vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.27 23:28:38 running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on NCORE= 1 cores, 2 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 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 0.73 0.32 NPAR = 2 POTCAR: PAW_PBE Sn_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Sn_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07 2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06 0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07 0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06 1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06 1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Sn_d 06Sep2000 : energy of atom 1 EATOM=-1893.1092 kinetic energy error for atom= 0.0047 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.431 0.540 0.331- 8 1.96 11 2.04 12 2.07 7 2.10 20 2.18 2 3.15 2 0.461 0.532 0.484- 10 1.97 9 1.97 12 2.05 7 2.06 1 3.15 3 0.963 0.023 0.414- 12 2.01 7 2.01 8 2.15 9 2.20 10 2.21 11 2.26 4 0.053 0.058 0.998- 16 2.01 13 2.01 15 2.16 18 2.22 14 2.23 17 2.24 5 0.550 0.556 0.927- 18 1.97 14 1.97 16 2.05 13 2.06 6 3.15 6 0.541 0.543 0.080- 15 1.98 17 2.01 13 2.08 16 2.09 19 2.10 5 3.15 7 0.650 0.737 0.408- 3 2.01 2 2.06 1 2.10 8 0.152 0.846 0.328- 1 1.96 3 2.15 9 0.168 0.821 0.498- 2 1.97 3 2.20 10 0.749 0.236 0.496- 2 1.97 3 2.21 11 0.750 0.250 0.331- 21 1.20 1 2.04 3 2.26 12 0.248 0.338 0.410- 3 2.01 2 2.05 1 2.07 13 0.745 0.349 0.002- 4 2.01 5 2.06 6 2.08 14 0.259 0.265 0.914- 5 1.97 4 2.23 15 0.239 0.253 0.082- 6 1.98 4 2.16 16 0.347 0.753 0.002- 4 2.01 5 2.05 6 2.09 17 0.840 0.844 0.082- 6 2.01 4 2.24 18 0.843 0.846 0.915- 5 1.97 4 2.22 19 0.554 0.447 0.179- 20 1.10 6 2.10 20 0.507 0.431 0.231- 19 1.10 1 2.18 21 0.744 0.227 0.273- 11 1.20 22 0.171 0.123 0.149- LATTYP: Found a simple tetragonal cell. ALAT = 4.7372700000 C/A-ratio = 4.3608395321 Lattice vectors: A1 = ( 4.7372700000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.7372700000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 20.6584742900) 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 : 463.6118 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 20.658474290 0.000000000 0.000000000 0.048406285 length of vectors 4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285 position of ions in fractional coordinates (direct lattice) 0.431151340 0.539899330 0.331465060 0.461469680 0.531587650 0.483893370 0.963206200 0.023222380 0.414137130 0.052632450 0.057625910 0.997838970 0.549870470 0.556347620 0.927223080 0.541001770 0.543496150 0.079510270 0.650214220 0.736851680 0.407619110 0.152097680 0.846097280 0.328465760 0.167606610 0.820584060 0.497708470 0.748826160 0.236495530 0.495744720 0.750091330 0.250484100 0.331024510 0.247948840 0.338193760 0.409666480 0.744543980 0.348820810 0.002311170 0.258579830 0.265367310 0.913535490 0.239203650 0.253253420 0.082176060 0.346967770 0.752835050 0.002467920 0.839818800 0.844372040 0.081538930 0.842558770 0.846466670 0.915112320 0.554451190 0.447303940 0.178629350 0.506904070 0.431235040 0.230641580 0.743645780 0.226752120 0.273013100 0.171043150 0.122525640 0.148912390 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 5 5 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.016135428 0.000000000 0.000000000 0.333333333 Length of vectors 0.042218408 0.042218408 0.016135428 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 38 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 2.000000 0.000000 0.200000 0.000000 2.000000 0.400000 0.000000 0.000000 2.000000 0.000000 0.400000 0.000000 2.000000 0.200000 0.200000 0.000000 2.000000 -0.200000 0.200000 0.000000 2.000000 0.400000 0.200000 0.000000 2.000000 -0.200000 0.400000 0.000000 2.000000 -0.400000 0.200000 0.000000 2.000000 0.200000 0.400000 0.000000 2.000000 0.400000 0.400000 0.000000 2.000000 -0.400000 0.400000 0.000000 2.000000 0.000000 0.000000 0.333333 2.000000 0.200000 0.000000 0.333333 2.000000 0.000000 0.200000 0.333333 2.000000 -0.200000 0.000000 0.333333 2.000000 0.000000 -0.200000 0.333333 2.000000 0.400000 0.000000 0.333333 2.000000 0.000000 0.400000 0.333333 2.000000 -0.400000 0.000000 0.333333 2.000000 0.000000 -0.400000 0.333333 2.000000 0.200000 0.200000 0.333333 2.000000 -0.200000 0.200000 0.333333 2.000000 -0.200000 -0.200000 0.333333 2.000000 0.200000 -0.200000 0.333333 2.000000 0.400000 0.200000 0.333333 2.000000 -0.200000 0.400000 0.333333 2.000000 -0.400000 -0.200000 0.333333 2.000000 0.200000 -0.400000 0.333333 2.000000 -0.400000 0.200000 -0.333333 2.000000 0.200000 0.400000 -0.333333 2.000000 0.400000 -0.200000 -0.333333 2.000000 -0.200000 -0.400000 -0.333333 2.000000 0.400000 0.400000 0.333333 2.000000 -0.400000 0.400000 0.333333 2.000000 -0.400000 -0.400000 0.333333 2.000000 0.400000 -0.400000 0.333333 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.042218 0.000000 0.000000 2.000000 0.000000 0.042218 0.000000 2.000000 0.084437 0.000000 0.000000 2.000000 0.000000 0.084437 0.000000 2.000000 0.042218 0.042218 0.000000 2.000000 -0.042218 0.042218 0.000000 2.000000 0.084437 0.042218 0.000000 2.000000 -0.042218 0.084437 0.000000 2.000000 -0.084437 0.042218 0.000000 2.000000 0.042218 0.084437 0.000000 2.000000 0.084437 0.084437 0.000000 2.000000 -0.084437 0.084437 0.000000 2.000000 0.000000 0.000000 0.016135 2.000000 0.042218 0.000000 0.016135 2.000000 0.000000 0.042218 0.016135 2.000000 -0.042218 0.000000 0.016135 2.000000 0.000000 -0.042218 0.016135 2.000000 0.084437 0.000000 0.016135 2.000000 0.000000 0.084437 0.016135 2.000000 -0.084437 0.000000 0.016135 2.000000 0.000000 -0.084437 0.016135 2.000000 0.042218 0.042218 0.016135 2.000000 -0.042218 0.042218 0.016135 2.000000 -0.042218 -0.042218 0.016135 2.000000 0.042218 -0.042218 0.016135 2.000000 0.084437 0.042218 0.016135 2.000000 -0.042218 0.084437 0.016135 2.000000 -0.084437 -0.042218 0.016135 2.000000 0.042218 -0.084437 0.016135 2.000000 -0.084437 0.042218 -0.016135 2.000000 0.042218 0.084437 -0.016135 2.000000 0.084437 -0.042218 -0.016135 2.000000 -0.042218 -0.084437 -0.016135 2.000000 0.084437 0.084437 0.016135 2.000000 -0.084437 0.084437 0.016135 2.000000 -0.084437 -0.084437 0.016135 2.000000 0.084437 -0.084437 0.016135 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102 number of dos NEDOS = 301 number of ions NIONS = 22 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 62208 max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 6191 dimension x,y,z NGX = 24 NGY = 24 NGZ = 108 dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216 support grid NGXF= 48 NGYF= 48 NGZF= 216 ions per type = 6 14 2 NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.69 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 17.38 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 33.69*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 118.71 16.00 1.00 Ionic Valenz ZVAL = 14.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.41 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 170.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.25E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 21.07 142.21 Fermi-wavevector in a.u.,A,eV,Ry = 1.171763 2.214310 18.681174 1.373028 Thomas-Fermi vector in A = 2.308201 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 17 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 463.61 direct lattice vectors reciprocal lattice vectors 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000 0.000000000 20.658474290 0.000000000 0.000000000 0.048406285 length of vectors 4.737270000 4.737270000 20.658474290 0.211092042 0.211092042 0.048406285 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.04221841 0.00000000 0.00000000 0.027 0.00000000 0.04221841 0.00000000 0.027 0.08443682 0.00000000 0.00000000 0.027 0.00000000 0.08443682 0.00000000 0.027 0.04221841 0.04221841 0.00000000 0.027 -0.04221841 0.04221841 0.00000000 0.027 0.08443682 0.04221841 0.00000000 0.027 -0.04221841 0.08443682 0.00000000 0.027 -0.08443682 0.04221841 0.00000000 0.027 0.04221841 0.08443682 0.00000000 0.027 0.08443682 0.08443682 0.00000000 0.027 -0.08443682 0.08443682 0.00000000 0.027 0.00000000 0.00000000 0.01613543 0.027 0.04221841 0.00000000 0.01613543 0.027 0.00000000 0.04221841 0.01613543 0.027 -0.04221841 0.00000000 0.01613543 0.027 0.00000000 -0.04221841 0.01613543 0.027 0.08443682 0.00000000 0.01613543 0.027 0.00000000 0.08443682 0.01613543 0.027 -0.08443682 0.00000000 0.01613543 0.027 0.00000000 -0.08443682 0.01613543 0.027 0.04221841 0.04221841 0.01613543 0.027 -0.04221841 0.04221841 0.01613543 0.027 -0.04221841 -0.04221841 0.01613543 0.027 0.04221841 -0.04221841 0.01613543 0.027 0.08443682 0.04221841 0.01613543 0.027 -0.04221841 0.08443682 0.01613543 0.027 -0.08443682 -0.04221841 0.01613543 0.027 0.04221841 -0.08443682 0.01613543 0.027 -0.08443682 0.04221841 -0.01613543 0.027 0.04221841 0.08443682 -0.01613543 0.027 0.08443682 -0.04221841 -0.01613543 0.027 -0.04221841 -0.08443682 -0.01613543 0.027 0.08443682 0.08443682 0.01613543 0.027 -0.08443682 0.08443682 0.01613543 0.027 -0.08443682 -0.08443682 0.01613543 0.027 0.08443682 -0.08443682 0.01613543 0.027 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.20000000 0.00000000 0.00000000 0.027 0.00000000 0.20000000 0.00000000 0.027 0.40000000 0.00000000 0.00000000 0.027 0.00000000 0.40000000 0.00000000 0.027 0.20000000 0.20000000 0.00000000 0.027 -0.20000000 0.20000000 0.00000000 0.027 0.40000000 0.20000000 0.00000000 0.027 -0.20000000 0.40000000 0.00000000 0.027 -0.40000000 0.20000000 0.00000000 0.027 0.20000000 0.40000000 0.00000000 0.027 0.40000000 0.40000000 0.00000000 0.027 -0.40000000 0.40000000 0.00000000 0.027 0.00000000 0.00000000 0.33333333 0.027 0.20000000 0.00000000 0.33333333 0.027 0.00000000 0.20000000 0.33333333 0.027 -0.20000000 0.00000000 0.33333333 0.027 0.00000000 -0.20000000 0.33333333 0.027 0.40000000 0.00000000 0.33333333 0.027 0.00000000 0.40000000 0.33333333 0.027 -0.40000000 0.00000000 0.33333333 0.027 0.00000000 -0.40000000 0.33333333 0.027 0.20000000 0.20000000 0.33333333 0.027 -0.20000000 0.20000000 0.33333333 0.027 -0.20000000 -0.20000000 0.33333333 0.027 0.20000000 -0.20000000 0.33333333 0.027 0.40000000 0.20000000 0.33333333 0.027 -0.20000000 0.40000000 0.33333333 0.027 -0.40000000 -0.20000000 0.33333333 0.027 0.20000000 -0.40000000 0.33333333 0.027 -0.40000000 0.20000000 -0.33333333 0.027 0.20000000 0.40000000 -0.33333333 0.027 0.40000000 -0.20000000 -0.33333333 0.027 -0.20000000 -0.40000000 -0.33333333 0.027 0.40000000 0.40000000 0.33333333 0.027 -0.40000000 0.40000000 0.33333333 0.027 -0.40000000 -0.40000000 0.33333333 0.027 0.40000000 -0.40000000 0.33333333 0.027 position of ions in fractional coordinates (direct lattice) 0.43115134 0.53989933 0.33146506 0.46146968 0.53158765 0.48389337 0.96320620 0.02322238 0.41413713 0.05263245 0.05762591 0.99783897 0.54987047 0.55634762 0.92722308 0.54100177 0.54349615 0.07951027 0.65021422 0.73685168 0.40761911 0.15209768 0.84609728 0.32846576 0.16760661 0.82058406 0.49770847 0.74882616 0.23649553 0.49574472 0.75009133 0.25048410 0.33102451 0.24794884 0.33819376 0.40966648 0.74454398 0.34882081 0.00231117 0.25857983 0.26536731 0.91353549 0.23920365 0.25325342 0.08217606 0.34696777 0.75283505 0.00246792 0.83981880 0.84437204 0.08153893 0.84255877 0.84646667 0.91511232 0.55445119 0.44730394 0.17862935 0.50690407 0.43123504 0.23064158 0.74364578 0.22675212 0.27301310 0.17104315 0.12252564 0.14891239 position of ions in cartesian coordinates (Angst): 2.04248031 2.55764890 6.84756242 2.18610647 2.51827423 9.99649874 4.56296784 0.11001068 8.55544125 0.24933413 0.27298949 20.61383071 2.60488488 2.63556889 19.15501416 2.56287145 2.57468801 1.64256087 3.08024032 3.49066536 8.42078890 0.72052778 4.00819126 6.78560146 0.79399777 3.88732825 10.28189763 3.54739170 1.12034318 10.24132955 3.55338515 1.18661081 6.83846133 1.17460060 1.60211515 8.46308444 3.52710586 1.65245836 0.04774525 1.22496247 1.25711660 18.87224943 1.13317228 1.19972983 1.69763202 1.64368001 3.56638290 0.05098346 3.97844841 4.00001833 1.68446989 3.99142838 4.00994116 18.90482434 2.62658499 2.11899954 3.69020983 2.40134144 2.04287682 4.76470315 3.52285084 1.07418602 5.64003411 0.81027758 0.58043704 3.07630278 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8435 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 8435 k-point 3 : 0.0000 0.2000 0.0000 plane waves: 8435 k-point 4 : 0.4000 0.0000 0.0000 plane waves: 8438 k-point 5 : 0.0000 0.4000 0.0000 plane waves: 8438 k-point 6 : 0.2000 0.2000 0.0000 plane waves: 8403 k-point 7 : -0.2000 0.2000 0.0000 plane waves: 8403 k-point 8 : 0.4000 0.2000 0.0000 plane waves: 8441 k-point 9 : -0.2000 0.4000 0.0000 plane waves: 8441 k-point 10 : -0.4000 0.2000 0.0000 plane waves: 8441 k-point 11 : 0.2000 0.4000 0.0000 plane waves: 8441 k-point 12 : 0.4000 0.4000 0.0000 plane waves: 8405 k-point 13 : -0.4000 0.4000 0.0000 plane waves: 8405 k-point 14 : 0.0000 0.0000 0.3333 plane waves: 8428 k-point 15 : 0.2000 0.0000 0.3333 plane waves: 8426 k-point 16 : 0.0000 0.2000 0.3333 plane waves: 8426 k-point 17 : -0.2000 0.0000 0.3333 plane waves: 8426 k-point 18 : 0.0000-0.2000 0.3333 plane waves: 8426 k-point 19 : 0.4000 0.0000 0.3333 plane waves: 8445 k-point 20 : 0.0000 0.4000 0.3333 plane waves: 8445 k-point 21 : -0.4000 0.0000 0.3333 plane waves: 8445 k-point 22 : 0.0000-0.4000 0.3333 plane waves: 8445 k-point 23 : 0.2000 0.2000 0.3333 plane waves: 8400 k-point 24 : -0.2000 0.2000 0.3333 plane waves: 8400 k-point 25 : -0.2000-0.2000 0.3333 plane waves: 8400 k-point 26 : 0.2000-0.2000 0.3333 plane waves: 8400 k-point 27 : 0.4000 0.2000 0.3333 plane waves: 8427 k-point 28 : -0.2000 0.4000 0.3333 plane waves: 8427 k-point 29 : -0.4000-0.2000 0.3333 plane waves: 8427 k-point 30 : 0.2000-0.4000 0.3333 plane waves: 8427 k-point 31 : -0.4000 0.2000-0.3333 plane waves: 8427 k-point 32 : 0.2000 0.4000-0.3333 plane waves: 8427 k-point 33 : 0.4000-0.2000-0.3333 plane waves: 8427 k-point 34 : -0.2000-0.4000-0.3333 plane waves: 8427 k-point 35 : 0.4000 0.4000 0.3333 plane waves: 8400 k-point 36 : -0.4000 0.4000 0.3333 plane waves: 8400 k-point 37 : -0.4000-0.4000 0.3333 plane waves: 8400 k-point 38 : 0.4000-0.4000 0.3333 plane waves: 8400 maximum and minimum number of plane-waves per node : 8445 8400 maximum number of plane-waves: 8445 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 33 IXMIN= -8 IYMIN= -8 IZMIN= -34 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 36 to avoid them WARNING: aliasing errors must be expected set NGY to 36 to avoid them WARNING: aliasing errors must be expected set NGZ to 140 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 329999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3436. kBytes fftplans : 8663. kBytes grid : 18533. kBytes one-center: 342. kBytes wavefun : 269025. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 15 NGY = 15 NGZ = 67 (NGX = 48 NGY = 48 NGZ =216) gives a total of 15075 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 170.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1452 Maximum index for augmentation-charges 2918 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.229 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 7 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 7862 total energy-change (2. order) : 0.2475987E+04 (-0.6558031E+04) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23195.43836696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 734.95886116 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = 0.00163889 eigenvalues EBANDS = 425.55971058 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2475.98739548 eV energy without entropy = 2475.98575660 energy(sigma->0) = 2475.98684919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 8856 total energy-change (2. order) :-0.2105025E+04 (-0.2036538E+04) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23195.43836696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 734.95886116 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = 0.00395964 eigenvalues EBANDS = -1679.46748391 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.96252175 eV energy without entropy = 370.95856211 energy(sigma->0) = 370.96120187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 8764 total energy-change (2. order) :-0.4652219E+03 (-0.4530172E+03) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23195.43836696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 734.95886116 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00414809 eigenvalues EBANDS = -2144.68127194 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.25937402 eV energy without entropy = -94.25522593 energy(sigma->0) = -94.25799132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 9072 total energy-change (2. order) :-0.4236568E+02 (-0.4138656E+02) number of electron 170.0000000 magnetization augmentation part 170.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23195.43836696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 734.95886116 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00203183 eigenvalues EBANDS = -2187.04906539 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.62505120 eV energy without entropy = -136.62301937 energy(sigma->0) = -136.62437393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 9208 total energy-change (2. order) :-0.1715578E+01 (-0.1702968E+01) number of electron 169.9999834 magnetization augmentation part 56.9944564 magnetization Broyden mixing: rms(total) = 0.28562E+01 rms(broyden)= 0.28512E+01 rms(prec ) = 0.31121E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23195.43836696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 734.95886116 PAW double counting = 14269.25296877 -14517.83836857 entropy T*S EENTRO = -0.00033718 eigenvalues EBANDS = -2188.76633830 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.34062947 eV energy without entropy = -138.34029229 energy(sigma->0) = -138.34051708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 12192 total energy-change (2. order) : 0.2236232E+02 (-0.9334190E+01) number of electron 169.9999876 magnetization augmentation part 53.6935838 magnetization Broyden mixing: rms(total) = 0.11813E+01 rms(broyden)= 0.11771E+01 rms(prec ) = 0.12812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23378.66532833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 748.83878130 PAW double counting = 16405.32589552 -16637.93199449 entropy T*S EENTRO = -0.01284049 eigenvalues EBANDS = -2013.02377678 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.97831164 eV energy without entropy = -115.96547115 energy(sigma->0) = -115.97403148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8915853E+00 (-0.2882066E+01) number of electron 169.9999845 magnetization augmentation part 54.2349397 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.11296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 0.8145 0.5723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23346.20771373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.33683514 PAW double counting = 17720.57608414 -17958.01327983 entropy T*S EENTRO = 0.01435296 eigenvalues EBANDS = -2040.06712724 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.86989694 eV energy without entropy = -116.88424990 energy(sigma->0) = -116.87468126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) : 0.1468486E+01 (-0.2692157E+00) number of electron 169.9999857 magnetization augmentation part 54.1356470 magnetization Broyden mixing: rms(total) = 0.53336E+00 rms(broyden)= 0.53271E+00 rms(prec ) = 0.55529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 1.6161 0.9898 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23360.04731745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.42594939 PAW double counting = 18154.57313843 -18393.33638869 entropy T*S EENTRO = -0.02407117 eigenvalues EBANDS = -2023.48367330 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.40141117 eV energy without entropy = -115.37734000 energy(sigma->0) = -115.39338745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.1095938E-02 (-0.2268609E+00) number of electron 169.9999868 magnetization augmentation part 53.9841236 magnetization Broyden mixing: rms(total) = 0.42151E+00 rms(broyden)= 0.41927E+00 rms(prec ) = 0.51092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 2.2338 0.9603 0.5790 0.5790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23369.90095794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.36571741 PAW double counting = 19257.54115842 -19499.83412837 entropy T*S EENTRO = -0.03799697 eigenvalues EBANDS = -2010.02725128 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.40250711 eV energy without entropy = -115.36451014 energy(sigma->0) = -115.38984145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 11616 total energy-change (2. order) : 0.1096453E+00 (-0.2526028E+00) number of electron 169.9999853 magnetization augmentation part 54.2079697 magnetization Broyden mixing: rms(total) = 0.21594E+00 rms(broyden)= 0.21112E+00 rms(prec ) = 0.25618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0199 2.3626 0.8575 0.8575 0.5108 0.5108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23367.96471463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.35788024 PAW double counting = 19719.35439332 -19963.74965467 entropy T*S EENTRO = 0.00128154 eigenvalues EBANDS = -2009.78299926 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.29286183 eV energy without entropy = -115.29414337 energy(sigma->0) = -115.29328901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) : 0.5705963E-01 (-0.3931075E-01) number of electron 169.9999858 magnetization augmentation part 54.0974605 magnetization Broyden mixing: rms(total) = 0.65439E-01 rms(broyden)= 0.64514E-01 rms(prec ) = 0.81620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 2.3505 0.9250 0.8623 0.8623 0.5051 0.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23377.61254380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.60939918 PAW double counting = 19792.05887748 -20036.39989371 entropy T*S EENTRO = -0.02585319 eigenvalues EBANDS = -2000.35673978 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23580221 eV energy without entropy = -115.20994901 energy(sigma->0) = -115.22718447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.6616264E-02 (-0.1077684E-01) number of electron 169.9999856 magnetization augmentation part 54.1280107 magnetization Broyden mixing: rms(total) = 0.96826E-01 rms(broyden)= 0.96403E-01 rms(prec ) = 0.11777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 2.1686 1.9289 0.8738 0.8738 0.5395 0.5395 0.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23379.66162710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.62093248 PAW double counting = 19794.58805137 -20039.01699476 entropy T*S EENTRO = -0.01336544 eigenvalues EBANDS = -1998.25036665 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.24241847 eV energy without entropy = -115.22905303 energy(sigma->0) = -115.23796332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 11688 total energy-change (2. order) : 0.1161492E-01 (-0.4487016E-02) number of electron 169.9999858 magnetization augmentation part 54.0808629 magnetization Broyden mixing: rms(total) = 0.31926E-01 rms(broyden)= 0.31504E-01 rms(prec ) = 0.39074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 2.2366 2.2366 0.9327 0.9327 0.6101 0.6101 0.5417 0.5417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23387.66619342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.73055424 PAW double counting = 19797.06195062 -20041.60016818 entropy T*S EENTRO = -0.02523679 eigenvalues EBANDS = -1990.22266165 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23080355 eV energy without entropy = -115.20556676 energy(sigma->0) = -115.22239129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 8840 total energy-change (2. order) :-0.1336847E-02 (-0.1198931E-02) number of electron 169.9999858 magnetization augmentation part 54.0750311 magnetization Broyden mixing: rms(total) = 0.16222E-01 rms(broyden)= 0.15737E-01 rms(prec ) = 0.21981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 2.3426 2.3426 0.9288 0.9288 0.8325 0.6023 0.6023 0.5303 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23390.90710396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.72528525 PAW double counting = 19810.42882600 -20055.14311277 entropy T*S EENTRO = -0.02885412 eigenvalues EBANDS = -1986.79813241 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23214040 eV energy without entropy = -115.20328628 energy(sigma->0) = -115.22252236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.4354009E-03 (-0.2215381E-03) number of electron 169.9999858 magnetization augmentation part 54.0743346 magnetization Broyden mixing: rms(total) = 0.17285E-01 rms(broyden)= 0.17228E-01 rms(prec ) = 0.22500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1080 2.4201 2.4201 1.0676 1.0676 0.9015 0.9015 0.5366 0.5366 0.6141 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23393.19425147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.73679686 PAW double counting = 19805.39508614 -20050.15656962 entropy T*S EENTRO = -0.02893907 eigenvalues EBANDS = -1984.47565026 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23257580 eV energy without entropy = -115.20363673 energy(sigma->0) = -115.22292944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 11052 total energy-change (2. order) :-0.1447917E-03 (-0.2878551E-03) number of electron 169.9999858 magnetization augmentation part 54.0862790 magnetization Broyden mixing: rms(total) = 0.10051E-01 rms(broyden)= 0.98451E-02 rms(prec ) = 0.13436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.8935 2.4309 1.4615 0.9544 0.9544 0.9525 0.9525 0.5382 0.5382 0.5974 0.5974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23395.71098978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.73958845 PAW double counting = 19797.23372608 -20042.02418154 entropy T*S EENTRO = -0.02570754 eigenvalues EBANDS = -1981.93610788 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23272059 eV energy without entropy = -115.20701305 energy(sigma->0) = -115.22415141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 9434 total energy-change (2. order) :-0.6991620E-03 (-0.1751359E-03) number of electron 169.9999858 magnetization augmentation part 54.0793051 magnetization Broyden mixing: rms(total) = 0.10315E-01 rms(broyden)= 0.10235E-01 rms(prec ) = 0.12825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2119 3.1040 2.2604 2.2604 1.0020 1.0020 0.9527 0.9527 0.5355 0.5355 0.6879 0.6246 0.6246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23399.21949691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.76046711 PAW double counting = 19792.60204304 -20037.37503109 entropy T*S EENTRO = -0.02813999 eigenvalues EBANDS = -1978.46421354 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23341975 eV energy without entropy = -115.20527976 energy(sigma->0) = -115.22403976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 9468 total energy-change (2. order) :-0.6702572E-03 (-0.1304825E-03) number of electron 169.9999858 magnetization augmentation part 54.0857402 magnetization Broyden mixing: rms(total) = 0.68368E-02 rms(broyden)= 0.67258E-02 rms(prec ) = 0.88512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2922 3.7906 2.3993 2.1593 1.5954 1.0036 1.0036 0.9300 0.9300 0.5350 0.5350 0.6054 0.6054 0.7053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23400.88976928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.76685987 PAW double counting = 19791.65552525 -20036.38995258 entropy T*S EENTRO = -0.02581162 eigenvalues EBANDS = -1976.84189326 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23409001 eV energy without entropy = -115.20827839 energy(sigma->0) = -115.22548614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 8970 total energy-change (2. order) :-0.7969097E-03 (-0.4061172E-04) number of electron 169.9999858 magnetization augmentation part 54.0842170 magnetization Broyden mixing: rms(total) = 0.29746E-02 rms(broyden)= 0.29720E-02 rms(prec ) = 0.36284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 4.8423 2.6714 2.3167 1.7567 0.9301 0.9301 1.0009 1.0009 0.5351 0.5351 0.7650 0.7650 0.5980 0.5980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23402.71686028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77394535 PAW double counting = 19792.24933259 -20036.94218837 entropy T*S EENTRO = -0.02659673 eigenvalues EBANDS = -1975.06347110 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23488692 eV energy without entropy = -115.20829019 energy(sigma->0) = -115.22602134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 8464 total energy-change (2. order) :-0.2596774E-03 (-0.7361122E-05) number of electron 169.9999858 magnetization augmentation part 54.0838961 magnetization Broyden mixing: rms(total) = 0.24011E-02 rms(broyden)= 0.23996E-02 rms(prec ) = 0.28974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 6.0294 2.6219 2.4061 1.8198 1.1634 0.9674 0.9674 0.8947 0.8947 0.9303 0.5352 0.5352 0.6037 0.6037 0.6199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23403.30668817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77675087 PAW double counting = 19793.21314366 -20037.89338244 entropy T*S EENTRO = -0.02670485 eigenvalues EBANDS = -1974.48921730 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23514660 eV energy without entropy = -115.20844175 energy(sigma->0) = -115.22624498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 5896 total energy-change (2. order) :-0.6929652E-04 (-0.4031712E-05) number of electron 169.9999858 magnetization augmentation part 54.0827127 magnetization Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.10817E-02 rms(prec ) = 0.13131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 6.7231 2.8021 2.5061 1.8143 1.8143 0.9893 0.9893 0.9316 0.9316 0.8292 0.8292 0.5352 0.5352 0.6048 0.6048 0.6498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23403.53597028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77790933 PAW double counting = 19793.74003439 -20038.42433253 entropy T*S EENTRO = -0.02707789 eigenvalues EBANDS = -1974.25673054 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23521589 eV energy without entropy = -115.20813800 energy(sigma->0) = -115.22618993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.3608454E-04 (-0.1525907E-05) number of electron 169.9999858 magnetization augmentation part 54.0830702 magnetization Broyden mixing: rms(total) = 0.24065E-03 rms(broyden)= 0.23881E-03 rms(prec ) = 0.34407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 7.0667 2.9084 2.3000 2.3000 1.4385 1.4385 0.9126 0.9126 0.9960 0.9960 0.5352 0.5352 0.8148 0.8148 0.6047 0.6047 0.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23403.60696792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77775495 PAW double counting = 19793.99955411 -20038.68733358 entropy T*S EENTRO = -0.02690509 eigenvalues EBANDS = -1974.18230606 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23525198 eV energy without entropy = -115.20834688 energy(sigma->0) = -115.22628361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 5648 total energy-change (2. order) :-0.1025081E-04 (-0.4822492E-06) number of electron 169.9999858 magnetization augmentation part 54.0830733 magnetization Broyden mixing: rms(total) = 0.12586E-03 rms(broyden)= 0.12547E-03 rms(prec ) = 0.15309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 7.3382 3.0858 2.2214 2.2214 1.6301 1.6301 0.9093 0.9093 0.9528 0.9528 0.9613 0.9613 0.5352 0.5352 0.7754 0.6054 0.6054 0.6346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23403.62902123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77725204 PAW double counting = 19793.98551810 -20038.67464339 entropy T*S EENTRO = -0.02694102 eigenvalues EBANDS = -1974.15837835 atomic energy EATOM = 17435.26881048 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.23526223 eV energy without entropy = -115.20832121 energy(sigma->0) = -115.22628189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 5272 total energy-change (2. order) :-0.3425888E-05 (-0.1510289E-06) number of electron 169.9999858 magnetization augmentation part 54.0830733 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 296.66433517 Ewald energy TEWEN = 7027.55780597 -Hartree energ DENC = -23403.62891450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 747.77709200 PAW 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0.298E+00 0.489E+00 -.108E+01 -.998E-04 -.103E-03 -.765E-03 ----------------------------------------------------------------------------------------------- 0.642E+01 0.743E+01 0.620E+01 -.426E-13 -.103E-12 -.924E-13 -.642E+01 -.741E+01 -.615E+01 -.151E-02 -.318E-03 -.132E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.04248 2.55765 6.84756 -0.091521 1.025832 0.467478 2.18611 2.51827 9.99650 0.024259 0.118005 0.111239 4.56297 0.11001 8.55544 0.315410 -0.537208 0.462412 0.24933 0.27299 20.61383 -0.986124 -1.044547 -0.764382 2.60488 2.63557 19.15501 0.153241 0.173259 -0.255162 2.56287 2.57469 1.64256 1.210626 1.879620 -0.237077 3.08024 3.49067 8.42079 -0.077757 -0.111833 -0.011516 0.72053 4.00819 6.78560 -0.365832 0.315512 0.085246 0.79400 3.88733 10.28190 -0.077222 0.058550 -0.210317 3.54739 1.12034 10.24133 0.098882 -0.106077 -0.283255 3.55339 1.18661 6.83846 -0.196744 -0.270671 -3.794834 1.17460 1.60212 8.46308 0.028767 -0.010003 -0.254879 3.52711 1.65246 0.04775 -0.263280 0.024267 0.325151 1.22496 1.25712 18.87225 -0.118526 -0.120221 0.461837 1.13317 1.19973 1.69763 -1.222296 -1.831056 3.206520 1.64368 3.56638 0.05098 -0.032226 -0.270180 0.196473 3.97845 4.00002 1.68447 0.120641 0.043127 0.202218 3.99143 4.00994 18.90482 0.027964 0.020868 0.113259 2.62658 2.11900 3.69021 5.256474 2.061298 -23.331468 2.40134 2.04288 4.76470 -4.333823 -3.036189 23.592716 3.52285 1.07419 5.64003 -0.037502 0.297736 3.953634 0.81028 0.58044 3.07630 0.566590 1.319914 -4.035290 ----------------------------------------------------------------------------------- total drift: -0.002220 0.017324 0.035985 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -115.2352656554 eV energy without entropy= -115.2083502781 energy(sigma->0) = -115.22629386 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 15.2 % volume of typ 2: 4.9 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.869 0.835 10.135 11.840 2 0.898 0.872 10.107 11.876 3 0.795 0.788 10.138 11.720 4 0.799 0.790 10.137 11.726 5 0.899 0.873 10.107 11.879 6 0.848 0.840 10.148 11.836 7 1.261 2.862 0.003 4.127 8 1.276 2.775 0.003 4.054 9 1.281 2.747 0.003 4.032 10 1.281 2.748 0.003 4.032 11 1.264 2.807 0.005 4.076 12 1.261 2.868 0.003 4.132 13 1.263 2.864 0.003 4.130 14 1.283 2.741 0.003 4.028 15 1.280 2.758 0.003 4.041 16 1.263 2.863 0.003 4.129 17 1.275 2.755 0.003 4.033 18 1.280 2.749 0.003 4.032 19 1.255 3.006 0.066 4.327 20 1.259 2.985 0.068 4.312 21 0.106 0.002 0.000 0.109 22 0.082 0.000 0.000 0.082 -------------------------------------------------- tot 23.08 44.53 60.95 128.55 total amount of memory used by VASP MPI-rank0 329999. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3436. kBytes fftplans : 8663. kBytes grid : 18533. kBytes one-center: 342. kBytes wavefun : 269025. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1019.137 User time (sec): 838.975 System time (sec): 180.162 Elapsed time (sec): 1022.195 Maximum memory used (kb): 935732. Average memory used (kb): N/A Minor page faults: 398057 Major page faults: 0 Voluntary context switches: 54460