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 2025.01.14 22:27:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 520.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 5 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 100 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 1 ICHARG = 0 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.32 0.77 1.30 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Pt 04Feb2005 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 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 Pt 04Feb2005 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 11.63, 23.26] = [ 37.87,151.49] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 11.629 19.460 0.27E-03 0.65E-03 0.17E-06 0 8 11.629 12.209 0.25E-03 0.62E-03 0.16E-06 1 7 11.629 4.655 0.29E-03 0.85E-04 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry Optimized for a Real-space Cutoff 1.04 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 11.561 115.676 0.20E-03 0.60E-03 0.21E-06 0 7 11.561 87.132 0.20E-03 0.59E-03 0.21E-06 1 7 11.561 4.429 0.23E-03 0.35E-03 0.15E-06 1 7 11.561 2.733 0.18E-03 0.25E-03 0.12E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 14.36 optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry Optimized for a Real-space Cutoff 1.45 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 9 11.633 66.195 0.39E-03 0.88E-04 0.25E-06 2 9 11.633 64.643 0.39E-03 0.88E-04 0.25E-06 0 10 11.633 95.520 0.13E-03 0.10E-04 0.16E-06 0 10 11.633 63.403 0.12E-03 0.10E-04 0.16E-06 1 10 11.633 19.961 0.25E-03 0.48E-03 0.25E-06 1 10 11.633 13.289 0.21E-03 0.40E-03 0.21E-06 PAW_PBE H 15Jun2001 : energy of atom 1 EATOM= -12.4884 kinetic energy error for atom= 0.0014 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0071 (will be added to EATOM!!) PAW_PBE Pt 04Feb2005 : energy of atom 3 EATOM= -729.1176 kinetic energy error for atom= 0.0032 (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 0.648 0.825 0.929- 7 1.10 2 0.488 0.663 0.930- 7 1.10 3 0.558 0.749 0.864- 7 1.11 4 0.695 0.622 0.941- 8 1.11 5 0.765 0.709 0.876- 8 1.10 6 0.605 0.547 0.877- 8 1.10 7 0.586 0.725 0.906- 1 1.10 2 1.10 3 1.11 8 1.53 8 0.667 0.647 0.899- 5 1.10 6 1.10 4 1.11 7 1.53 9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84 10 2.84 10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 30 2.76 12 2.76 15 2.84 9 2.84 13 2.84 11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84 12 2.84 12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84 11 2.84 13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84 20 2.84 14 0.425 0.098 0.751- 40 2.76 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84 27 2.84 15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84 10 2.84 16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84 17 2.84 17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84 18 2.84 18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84 21 2.84 19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84 20 2.84 20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.83 19 2.84 13 2.84 21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.83 12 2.84 18 2.84 22 0.425 0.598 0.751- 18 2.76 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 21 2.83 33 2.83 35 2.84 23 0.258 0.765 0.651- 35 2.76 17 2.76 21 2.76 19 2.76 13 2.76 25 2.76 40 2.83 20 2.83 18 2.84 24 0.925 0.849 0.751- 10 2.76 20 2.76 30 2.76 38 2.76 34 2.77 36 2.77 19 2.83 39 2.84 9 2.84 25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 26 2.84 14 2.84 40 2.84 26 0.675 0.099 0.751- 28 2.76 16 2.76 36 2.76 14 2.76 40 2.76 30 2.76 25 2.84 29 2.84 31 2.84 27 0.509 0.266 0.651- 37 2.76 33 2.76 15 2.76 31 2.76 13 2.77 25 2.77 28 2.83 32 2.84 14 2.84 28 0.675 0.348 0.751- 26 2.76 16 2.76 14 2.76 34 2.76 32 2.76 38 2.77 27 2.83 31 2.84 37 2.84 29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84 26 2.84 30 0.925 0.098 0.751- 12 2.76 16 2.76 10 2.76 24 2.76 36 2.76 26 2.76 29 2.84 11 2.84 9 2.84 31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84 26 2.84 32 0.425 0.348 0.751- 10 2.76 14 2.76 12 2.76 34 2.76 28 2.76 22 2.77 15 2.83 27 2.84 33 2.84 33 0.508 0.515 0.651- 15 2.76 27 2.76 21 2.76 39 2.76 35 2.76 37 2.76 34 2.83 22 2.83 32 2.84 34 0.675 0.598 0.750- 28 2.76 38 2.76 32 2.76 24 2.77 22 2.77 36 2.77 37 2.83 33 2.83 39 2.84 35 0.508 0.765 0.651- 25 2.76 23 2.76 29 2.76 39 2.76 33 2.76 21 2.76 36 2.83 22 2.84 40 2.84 36 0.675 0.849 0.750- 26 2.76 40 2.76 30 2.76 22 2.76 24 2.77 34 2.77 35 2.83 29 2.83 39 2.83 37 0.758 0.515 0.651- 27 2.76 31 2.76 19 2.76 17 2.76 33 2.76 39 2.76 34 2.83 38 2.84 28 2.84 38 0.925 0.598 0.751- 18 2.76 20 2.76 16 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84 19 2.84 39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84 34 2.84 40 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84 35 2.84 LATTYP: Found a hexagonal cell. ALAT = 11.0476000000 C/A-ratio = 2.1276114269 Lattice vectors: A1 = ( 11.0476000000, 0.0000000000, 0.0000000000) A2 = ( -5.5238000000, 9.5675022500, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.5050000000) 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 hexagonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 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 hexagonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 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 : 2484.4300 direct lattice vectors reciprocal lattice vectors 11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000 -5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000 0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140 length of vectors 11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140 position of ions in fractional coordinates (direct lattice) 0.647762760 0.824920960 0.928509920 0.487816530 0.662666390 0.929725510 0.558153890 0.748603150 0.864080770 0.694884590 0.621537750 0.941363430 0.765053980 0.709490480 0.876010370 0.605298610 0.547494890 0.876678800 0.586064870 0.724765770 0.906129550 0.667004990 0.646880380 0.899188620 0.008976210 0.015587260 0.650787440 0.175109510 0.098356850 0.750830060 0.008498700 0.265226500 0.650895010 0.174896170 0.348267910 0.750948410 0.258495600 0.015247690 0.650832350 0.424884100 0.098279840 0.750771500 0.258776030 0.265592430 0.651163850 0.925037570 0.348302320 0.750816730 0.008588110 0.515064030 0.650956650 0.174870130 0.598284780 0.751000380 0.008477960 0.765061560 0.650900720 0.175108150 0.848506380 0.750849730 0.258424410 0.515119600 0.651068240 0.424674810 0.598318300 0.750593230 0.258466700 0.765097280 0.651226500 0.925308920 0.848537990 0.750549400 0.508667170 0.015237720 0.650977760 0.675036940 0.098580550 0.750832000 0.508817190 0.265757900 0.651073990 0.675076060 0.348045600 0.750899410 0.758548190 0.015246630 0.650933630 0.925193700 0.098441200 0.750690180 0.758610210 0.265242890 0.650881710 0.424884350 0.348076370 0.750998130 0.508428890 0.515214800 0.651038330 0.675133560 0.598061010 0.750491550 0.508489110 0.765369790 0.650897130 0.674897160 0.848587080 0.750472310 0.758475030 0.515028940 0.651015120 0.925365890 0.598395480 0.750762920 0.758520120 0.765224810 0.650853920 0.424893090 0.848545090 0.750856390 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000 0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000 Length of vectors 0.052260244 0.052260244 0.042544140 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.045259 0.026130 0.000000 1.000000 0.000000 0.052260 0.000000 1.000000 0.045259 0.078390 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200 number of dos NEDOS = 301 number of ions NIONS = 40 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 573440 max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025 dimension x,y,z NGX = 64 NGY = 64 NGZ = 140 dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280 support grid NGXF= 256 NGYF= 256 NGZF= 560 ions per type = 6 2 32 NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u. NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 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 = 1 job : 0-new 1-cont 2-samecut ICHARG = 0 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 = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps EDIFF = 0.1E-06 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= -0.279E-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 = 1.00 12.01195.08 Ionic Valenz ZVAL = 1.00 4.00 10.00 Atomic Wigner-Seitz radii RWIGS = 0.32 0.77 1.30 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 334.0000 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 = 0; SIGMA = 0.05 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 = 0.12E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 62.11 419.14 Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336 Thomas-Fermi vector in A = 1.952741 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 33 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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 2484.43 direct lattice vectors reciprocal lattice vectors 11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000 -5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000 0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140 length of vectors 11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140 old parameters found on file WAVECAR: energy-cutoff : 520.00 volume of cell : 2484.43 direct lattice vectors reciprocal lattice vectors 11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000 -5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000 0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.04525870 0.02613012 0.00000000 0.250 0.00000000 0.05226024 0.00000000 0.250 0.04525870 0.07839037 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.64776276 0.82492096 0.92850992 0.48781653 0.66266639 0.92972551 0.55815389 0.74860315 0.86408077 0.69488459 0.62153775 0.94136343 0.76505398 0.70949048 0.87601037 0.60529861 0.54749489 0.87667880 0.58606487 0.72476577 0.90612955 0.66700499 0.64688038 0.89918862 0.00897621 0.01558726 0.65078744 0.17510951 0.09835685 0.75083006 0.00849870 0.26522650 0.65089501 0.17489617 0.34826791 0.75094841 0.25849560 0.01524769 0.65083235 0.42488410 0.09827984 0.75077150 0.25877603 0.26559243 0.65116385 0.92503757 0.34830232 0.75081673 0.00858811 0.51506403 0.65095665 0.17487013 0.59828478 0.75100038 0.00847796 0.76506156 0.65090072 0.17510815 0.84850638 0.75084973 0.25842441 0.51511960 0.65106824 0.42467481 0.59831830 0.75059323 0.25846670 0.76509728 0.65122650 0.92530892 0.84853799 0.75054940 0.50866717 0.01523772 0.65097776 0.67503694 0.09858055 0.75083200 0.50881719 0.26575790 0.65107399 0.67507606 0.34804560 0.75089941 0.75854819 0.01524663 0.65093363 0.92519370 0.09844120 0.75069018 0.75861021 0.26524289 0.65088171 0.42488435 0.34807637 0.75099813 0.50842889 0.51521480 0.65103833 0.67513356 0.59806101 0.75049155 0.50848911 0.76536979 0.65089713 0.67489716 0.84858708 0.75047231 0.75847503 0.51502894 0.65101512 0.92536589 0.59839548 0.75076292 0.75852012 0.76522481 0.65085392 0.42489309 0.84854509 0.75085639 position of ions in cartesian coordinates (Angst): 2.59952547 7.89243314 21.82462567 1.72876529 6.34006218 21.85319811 2.03112684 7.16226232 20.31021850 4.24355677 5.94656382 22.12674742 4.53292684 6.78805176 20.59062375 3.66284465 5.23815859 20.60633519 2.47114910 6.93419814 21.29857507 3.79556648 6.18902949 21.13542851 0.01306467 0.14913115 15.29675878 1.39123625 0.94102938 17.64826056 -1.37116790 2.53755514 15.29928721 0.00842065 3.33205401 17.65104238 2.77153080 0.14588231 15.29781439 4.15107140 0.94029259 17.64688411 1.39177460 2.54105617 15.30560629 8.29549270 3.33238323 17.64794724 -2.75023268 4.92787627 15.30073606 -1.37291022 5.72409098 17.65226393 -4.13238593 7.31972820 15.29942142 -2.75245474 8.11808670 17.64872290 0.00955187 4.92840793 15.30335898 1.38664681 5.72441168 17.64269387 -1.37080764 7.32006995 15.30707888 5.53528868 8.11838913 17.64166365 5.53538131 0.14578692 15.30123225 6.91299886 0.94316963 17.64830616 4.15321530 2.54263931 15.30349413 5.53543600 3.32992706 17.64989063 8.29591765 0.14587217 15.30019497 9.67740042 0.94183640 17.64497268 6.91567348 2.53771195 15.29897459 2.77124809 3.33022145 17.65221105 2.77097549 4.92931876 15.30265595 4.15503611 5.72195006 17.64030388 1.38983465 7.32267719 15.29933704 2.76856855 8.11885880 17.63985165 5.53441188 4.92754054 15.30211040 6.91765525 5.72515010 17.64668243 4.15287807 7.32129009 15.29832139 0.00685553 8.11845706 17.64887945 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 66969 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 66796 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 66796 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 66796 maximum and minimum number of plane-waves per node : 66969 66796 maximum number of plane-waves: 66969 maximum index in each direction: IXMAX= 20 IYMAX= 20 IZMAX= 43 IXMIN= -21 IYMIN= -21 IZMIN= -43 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 84 to avoid them WARNING: aliasing errors must be expected set NGY to 84 to avoid them WARNING: aliasing errors must be expected set NGZ to 180 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 1903386. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 16899. kBytes fftplans : 672524. kBytes grid : 318177. kBytes one-center: 622. kBytes wavefun : 865164. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 41 NGZ = 87 (NGX =128 NGY =128 NGZ =280) gives a total of 146247 points charge density for first step will be calculated from the start-wavefunctions -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2845 Maximum index for augmentation-charges 108530 (set IRDMAX) -------------------------------------------------------------------------------------------------------- initial charge from wavefunction First call to EWALD: gamma= 0.131 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 4 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2162772E+03 (-0.8622579E-01) number of electron 334.0000009 magnetization augmentation part 99.9348594 magnetization Broyden mixing: rms(total) = 0.12991E+00 rms(broyden)= 0.12990E+00 rms(prec ) = 0.13808E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115022.86746906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.63223349 PAW double counting = 28327.84252677 -27505.13221600 entropy T*S EENTRO = -0.09905760 eigenvalues EBANDS = -1759.65448489 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.27724321 eV energy without entropy = -216.17818561 energy(sigma->0) = -216.22771441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5489924E-01 (-0.1303970E-01) number of electron 334.0000009 magnetization augmentation part 99.9355982 magnetization Broyden mixing: rms(total) = 0.35739E+00 rms(broyden)= 0.35739E+00 rms(prec ) = 0.41696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1634 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115024.93169449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62164599 PAW double counting = 28316.67876892 -27493.96800840 entropy T*S EENTRO = -0.08418714 eigenvalues EBANDS = -1757.64989139 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.33214246 eV energy without entropy = -216.24795531 energy(sigma->0) = -216.29004888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6491479E-01 (-0.2136419E-01) number of electron 334.0000009 magnetization augmentation part 99.9365224 magnetization Broyden mixing: rms(total) = 0.14188E+00 rms(broyden)= 0.14188E+00 rms(prec ) = 0.16194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4397 0.7577 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115024.84342682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62275208 PAW double counting = 28315.74339069 -27493.03317456 entropy T*S EENTRO = -0.09632447 eigenvalues EBANDS = -1757.66166865 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.26722767 eV energy without entropy = -216.17090320 energy(sigma->0) = -216.21906543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8142790E-02 (-0.1270875E-01) number of electron 334.0000009 magnetization augmentation part 99.9355406 magnetization Broyden mixing: rms(total) = 0.16944E+00 rms(broyden)= 0.16944E+00 rms(prec ) = 0.19648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8276 2.1671 0.2021 0.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115025.70568153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62344067 PAW double counting = 28312.11862540 -27489.40797798 entropy T*S EENTRO = -0.09772064 eigenvalues EBANDS = -1756.80728044 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.27537046 eV energy without entropy = -216.17764982 energy(sigma->0) = -216.22651014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1723814E-01 (-0.4794403E-02) number of electron 334.0000009 magnetization augmentation part 99.9337465 magnetization Broyden mixing: rms(total) = 0.74771E-01 rms(broyden)= 0.74770E-01 rms(prec ) = 0.83564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7175 2.3022 0.1126 0.2468 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115027.66793455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62060085 PAW double counting = 28303.09082466 -27480.37811371 entropy T*S EENTRO = -0.09856843 eigenvalues EBANDS = -1754.82616520 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25813231 eV energy without entropy = -216.15956388 energy(sigma->0) = -216.20884810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4647542E-02 (-0.1508772E-02) number of electron 334.0000009 magnetization augmentation part 99.9335207 magnetization Broyden mixing: rms(total) = 0.17984E-01 rms(broyden)= 0.17983E-01 rms(prec ) = 0.19885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 2.2992 0.5865 0.1129 0.2730 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115027.98379390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62077307 PAW double counting = 28301.86777514 -27479.15617664 entropy T*S EENTRO = -0.09948911 eigenvalues EBANDS = -1754.50379740 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25348477 eV energy without entropy = -216.15399566 energy(sigma->0) = -216.20374022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) : 0.2463158E-03 (-0.1204519E-03) number of electron 334.0000009 magnetization augmentation part 99.9334681 magnetization Broyden mixing: rms(total) = 0.10980E-01 rms(broyden)= 0.10980E-01 rms(prec ) = 0.11965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6759 2.3065 0.5906 0.5906 0.1129 0.2616 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115028.21883439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62271075 PAW double counting = 28301.17050462 -27478.45986339 entropy T*S EENTRO = -0.09957008 eigenvalues EBANDS = -1754.26941004 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25323846 eV energy without entropy = -216.15366838 energy(sigma->0) = -216.20345342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) : 0.5425081E-04 (-0.3866856E-04) number of electron 334.0000009 magnetization augmentation part 99.9337106 magnetization Broyden mixing: rms(total) = 0.90888E-02 rms(broyden)= 0.90887E-02 rms(prec ) = 0.10101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7606 2.3596 1.0622 1.0622 0.1129 0.1928 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115028.44392441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62391336 PAW double counting = 28300.65989528 -27477.94982254 entropy T*S EENTRO = -0.09965199 eigenvalues EBANDS = -1754.04481798 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25318421 eV energy without entropy = -216.15353221 energy(sigma->0) = -216.20335821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.6037811E-04 (-0.4464755E-04) number of electron 334.0000009 magnetization augmentation part 99.9337984 magnetization Broyden mixing: rms(total) = 0.12634E-01 rms(broyden)= 0.12634E-01 rms(prec ) = 0.14588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7647 2.4557 1.2854 1.2854 0.1129 0.3068 0.2793 0.1903 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115028.89493897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62576673 PAW double counting = 28299.85848486 -27477.14888203 entropy T*S EENTRO = -0.09966862 eigenvalues EBANDS = -1753.59523062 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25324458 eV energy without entropy = -216.15357597 energy(sigma->0) = -216.20341028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.1045617E-03 (-0.2659646E-04) number of electron 334.0000009 magnetization augmentation part 99.9338518 magnetization Broyden mixing: rms(total) = 0.48919E-02 rms(broyden)= 0.48917E-02 rms(prec ) = 0.56772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7712 2.5061 1.6616 1.0865 0.6060 0.1129 0.3248 0.2617 0.1921 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115029.26885486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62712943 PAW double counting = 28299.31731149 -27476.60784901 entropy T*S EENTRO = -0.09969385 eigenvalues EBANDS = -1753.22240728 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25314002 eV energy without entropy = -216.15344617 energy(sigma->0) = -216.20329310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3472960E-06 (-0.5812757E-05) number of electron 334.0000009 magnetization augmentation part 99.9338091 magnetization Broyden mixing: rms(total) = 0.22336E-02 rms(broyden)= 0.22333E-02 rms(prec ) = 0.26524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7577 2.5241 1.8419 0.8900 0.8900 0.1129 0.3375 0.3375 0.2607 0.1933 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115029.55174107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62797565 PAW double counting = 28299.12889668 -27476.41931001 entropy T*S EENTRO = -0.09971796 eigenvalues EBANDS = -1752.94046773 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25314037 eV energy without entropy = -216.15342241 energy(sigma->0) = -216.20328139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1044138E-04 (-0.1696680E-05) number of electron 334.0000009 magnetization augmentation part 99.9337199 magnetization Broyden mixing: rms(total) = 0.11958E-02 rms(broyden)= 0.11954E-02 rms(prec ) = 0.15110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7432 2.5179 1.8986 0.8924 0.8924 0.5788 0.1129 0.3505 0.2686 0.2808 0.1930 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115029.75578266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62856617 PAW double counting = 28299.03166201 -27476.32202915 entropy T*S EENTRO = -0.09972130 eigenvalues EBANDS = -1752.73706995 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25315081 eV energy without entropy = -216.15342951 energy(sigma->0) = -216.20329016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1344632E-04 (-0.4711831E-06) number of electron 334.0000009 magnetization augmentation part 99.9336581 magnetization Broyden mixing: rms(total) = 0.11803E-02 rms(broyden)= 0.11799E-02 rms(prec ) = 0.14964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7542 2.5026 1.9862 1.0722 1.0722 0.7558 0.1129 0.3583 0.3041 0.2681 0.1932 0.1886 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 416.42683703 Ewald energy TEWEN = 91492.69340065 -Hartree energ DENC = -115029.92627586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.62900622 PAW double counting = 28298.96874489 -27476.25916662 entropy T*S EENTRO = -0.09972079 eigenvalues EBANDS = -1752.56697617 atomic energy EATOM = 23700.88098638 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -216.25316426 eV energy without entropy = -216.15344347 energy(sigma->0) = -216.20330386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) ---------------------------------------