vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.11.12 23:04:44 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = Energy of formation TMOS (re-do job_930) PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 800 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-07 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 800 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = -5 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 NPAR = 4 POTCAR: PAW_PBE C 08Apr2002 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) POSCAR: Energy of formation TMOS (re-do job_930) 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 0.375 0.375 0.375- 2 1.54 2 1.54 2 1.54 2 1.54 2 0.625 0.625 0.625- 1 1.54 1 1.54 1 1.54 1 1.54 LATTYP: Found a face centered cubic cell. ALAT = 3.5667200000 Lattice vectors: A1 = ( 0.0000000000, 1.7833600000, 1.7833600000) A2 = ( 1.7833600000, 0.0000000000, 1.7833600000) A3 = ( 1.7833600000, 1.7833600000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry D_3d. The point group associated with its full space group is O_h . 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 face centered cubic supercell. Subroutine GETGRP returns: Found 48 space group operations (whereof 12 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry D_3d. The point group associated with its full space group is O_h . Subroutine INISYM returns: Found 48 space group operations (whereof 12 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 11.3435 direct lattice vectors reciprocal lattice vectors 0.000000000 1.783360000 1.783360000 -0.280369639 0.280369639 0.280369639 1.783360000 0.000000000 1.783360000 0.280369639 -0.280369639 0.280369639 1.783360000 1.783360000 0.000000000 0.280369639 0.280369639 -0.280369639 length of vectors 2.522051899 2.522051899 2.522051899 0.485614460 0.485614460 0.485614460 position of ions in fractional coordinates (direct lattice) 0.375000000 0.375000000 0.375000000 0.625000000 0.625000000 0.625000000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 16 16 16 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) -0.017523102 0.017523102 0.017523102 0.062500000 0.000000000 0.000000000 0.017523102 -0.017523102 0.017523102 0.000000000 0.062500000 0.000000000 0.017523102 0.017523102 -0.017523102 0.000000000 0.000000000 0.062500000 Length of vectors 0.030350904 0.030350904 0.030350904 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 TETIRR: Found 570 inequivalent tetrahedra from 24576 Subroutine IBZKPT returns following result: =========================================== Found 145 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.062500 0.000000 0.000000 8.000000 0.125000 0.000000 0.000000 8.000000 0.187500 0.000000 0.000000 8.000000 0.250000 0.000000 0.000000 8.000000 0.312500 0.000000 0.000000 8.000000 0.375000 0.000000 0.000000 8.000000 0.437500 0.000000 0.000000 8.000000 0.500000 0.000000 0.000000 4.000000 0.062500 0.062500 0.000000 6.000000 0.125000 0.062500 0.000000 24.000000 0.187500 0.062500 0.000000 24.000000 0.250000 0.062500 0.000000 24.000000 0.312500 0.062500 0.000000 24.000000 0.375000 0.062500 0.000000 24.000000 0.437500 0.062500 0.000000 24.000000 0.500000 0.062500 0.000000 24.000000 -0.437500 0.062500 0.000000 24.000000 -0.375000 0.062500 0.000000 24.000000 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48.000000 -0.250000 0.312500 0.125000 48.000000 -0.187500 0.312500 0.125000 24.000000 0.500000 0.375000 0.125000 24.000000 -0.437500 0.375000 0.125000 48.000000 -0.375000 0.375000 0.125000 48.000000 -0.312500 0.375000 0.125000 48.000000 -0.250000 0.375000 0.125000 24.000000 -0.437500 0.437500 0.125000 24.000000 -0.375000 0.437500 0.125000 48.000000 -0.312500 0.437500 0.125000 24.000000 -0.375000 0.500000 0.125000 12.000000 -0.437500 0.375000 0.187500 24.000000 -0.375000 0.375000 0.187500 48.000000 -0.312500 0.375000 0.187500 24.000000 -0.375000 0.437500 0.187500 24.000000 -0.312500 0.437500 0.187500 48.000000 -0.250000 0.437500 0.187500 24.000000 -0.312500 0.500000 0.187500 12.000000 -0.250000 0.500000 0.250000 6.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -0.017523 0.017523 0.017523 8.000000 -0.035046 0.035046 0.035046 8.000000 -0.052569 0.052569 0.052569 8.000000 -0.070092 0.070092 0.070092 8.000000 -0.087616 0.087616 0.087616 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-0.192754 -0.017523 48.000000 0.210277 -0.175231 0.000000 24.000000 0.000000 0.035046 0.245323 24.000000 0.262847 -0.227800 -0.017523 48.000000 0.245323 -0.210277 -0.000000 24.000000 0.280370 -0.245323 0.000000 12.000000 -0.000000 0.070092 0.140185 24.000000 -0.017523 0.087616 0.157708 48.000000 -0.035046 0.105139 0.175231 48.000000 0.227800 -0.157708 -0.087616 48.000000 0.210277 -0.140185 -0.070092 24.000000 -0.000000 0.070092 0.175231 24.000000 -0.017523 0.087616 0.192754 48.000000 0.245323 -0.175231 -0.070092 48.000000 0.227800 -0.157708 -0.052569 48.000000 0.210277 -0.140185 -0.035046 48.000000 0.192754 -0.122662 -0.017523 48.000000 0.175231 -0.105139 -0.000000 24.000000 0.000000 0.070092 0.210277 24.000000 0.262847 -0.192754 -0.052569 48.000000 0.245323 -0.175231 -0.035046 48.000000 0.227800 -0.157708 -0.017523 48.000000 0.210277 -0.140185 0.000000 24.000000 0.280370 -0.210277 -0.035046 24.000000 0.262847 -0.192754 -0.017523 48.000000 0.245323 -0.175231 0.000000 24.000000 0.280370 -0.210277 -0.000000 12.000000 0.280370 -0.175231 -0.070092 24.000000 0.262847 -0.157708 -0.052569 48.000000 0.245323 -0.140185 -0.035046 24.000000 0.280370 -0.175231 -0.035046 24.000000 0.262847 -0.157708 -0.017523 48.000000 0.245323 -0.140185 0.000000 24.000000 0.280370 -0.175231 0.000000 12.000000 0.280370 -0.140185 0.000000 6.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 145 k-points in BZ NKDIM = 145 number of bands NBANDS= 8 number of dos NEDOS = 301 number of ions NIONS = 2 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 1728 max r-space proj IRMAX = 1456 max aug-charges IRDMAX= 1997 dimension x,y,z NGX = 12 NGY = 12 NGZ = 12 dimension x,y,z NGXF= 24 NGYF= 24 NGZF= 24 support grid NGXF= 24 NGYF= 24 NGZF= 24 ions per type = 2 NGX,Y,Z is equivalent to a cutoff of 7.91, 7.91, 7.91 a.u. NGXF,Y,Z is equivalent to a cutoff of 15.82, 15.82, 15.82 a.u. SYSTEM = Energy of formation TMOS (re-do job_930) POSCAR = Energy of formation TMOS (re-do job_930) 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. 4.11 4.11 4.11*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 800; NELMIN= 2; NELMDL= -5 # 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 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.145E-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 = 12.01 Ionic Valenz ZVAL = 4.00 Atomic Wigner-Seitz radii RWIGS = 0.77 virtual crystal weights VCA = 1.00 NELECT = 8.0000 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 = -5; 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.31E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 5.67 38.27 Fermi-wavevector in a.u.,A,eV,Ry = 1.457211 2.753730 28.891485 2.123464 Thomas-Fermi vector in A = 2.574039 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 4 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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0.1250 0.0000 plane waves: 206 k-point 32 : -0.4375 0.1250 0.0000 plane waves: 206 k-point 33 : -0.3750 0.1250 0.0000 plane waves: 206 k-point 34 : -0.3125 0.1250 0.0000 plane waves: 208 k-point 35 : -0.2500 0.1250 0.0000 plane waves: 206 k-point 36 : -0.1875 0.1250 0.0000 plane waves: 204 k-point 37 : -0.1250 0.1250 0.0000 plane waves: 200 k-point 38 : 0.1875 0.1875 0.0000 plane waves: 202 k-point 39 : 0.2500 0.1875 0.0000 plane waves: 205 k-point 40 : 0.3125 0.1875 0.0000 plane waves: 208 k-point 41 : 0.3750 0.1875 0.0000 plane waves: 206 k-point 42 : 0.4375 0.1875 0.0000 plane waves: 206 k-point 43 : 0.5000 0.1875 0.0000 plane waves: 205 k-point 44 : -0.4375 0.1875 0.0000 plane waves: 206 k-point 45 : -0.3750 0.1875 0.0000 plane waves: 209 k-point 46 : -0.3125 0.1875 0.0000 plane waves: 209 k-point 47 : -0.2500 0.1875 0.0000 plane waves: 208 k-point 48 : -0.1875 0.1875 0.0000 plane waves: 208 k-point 49 : 0.2500 0.2500 0.0000 plane waves: 202 k-point 50 : 0.3125 0.2500 0.0000 plane waves: 209 k-point 51 : 0.3750 0.2500 0.0000 plane waves: 209 k-point 52 : 0.4375 0.2500 0.0000 plane waves: 208 k-point 53 : 0.5000 0.2500 0.0000 plane waves: 211 k-point 54 : -0.4375 0.2500 0.0000 plane waves: 208 k-point 55 : -0.3750 0.2500 0.0000 plane waves: 210 k-point 56 : -0.3125 0.2500 0.0000 plane waves: 204 k-point 57 : -0.2500 0.2500 0.0000 plane waves: 210 k-point 58 : 0.3125 0.3125 0.0000 plane waves: 206 k-point 59 : 0.3750 0.3125 0.0000 plane waves: 207 k-point 60 : 0.4375 0.3125 0.0000 plane waves: 208 k-point 61 : 0.5000 0.3125 0.0000 plane waves: 209 k-point 62 : -0.4375 0.3125 0.0000 plane waves: 210 k-point 63 : -0.3750 0.3125 0.0000 plane waves: 216 k-point 64 : -0.3125 0.3125 0.0000 plane waves: 212 k-point 65 : 0.3750 0.3750 0.0000 plane waves: 206 k-point 66 : 0.4375 0.3750 0.0000 plane waves: 209 k-point 67 : 0.5000 0.3750 0.0000 plane waves: 209 k-point 68 : -0.4375 0.3750 0.0000 plane waves: 210 k-point 69 : -0.3750 0.3750 0.0000 plane waves: 208 k-point 70 : 0.4375 0.4375 0.0000 plane waves: 206 k-point 71 : 0.5000 0.4375 0.0000 plane waves: 211 k-point 72 : -0.4375 0.4375 0.0000 plane waves: 208 k-point 73 : 0.5000 0.5000 0.0000 plane waves: 206 k-point 74 : 0.1875 0.1250 0.0625 plane waves: 201 k-point 75 : 0.2500 0.1250 0.0625 plane waves: 200 k-point 76 : 0.3125 0.1250 0.0625 plane waves: 204 k-point 77 : 0.3750 0.1250 0.0625 plane waves: 204 k-point 78 : 0.4375 0.1250 0.0625 plane waves: 206 k-point 79 : 0.5000 0.1250 0.0625 plane waves: 207 k-point 80 : -0.4375 0.1250 0.0625 plane waves: 212 k-point 81 : 0.2500 0.1875 0.0625 plane waves: 204 k-point 82 : 0.3125 0.1875 0.0625 plane waves: 201 k-point 83 : 0.3750 0.1875 0.0625 plane waves: 206 k-point 84 : 0.4375 0.1875 0.0625 plane waves: 205 k-point 85 : 0.5000 0.1875 0.0625 plane waves: 206 k-point 86 : -0.4375 0.1875 0.0625 plane waves: 207 k-point 87 : -0.3750 0.1875 0.0625 plane waves: 208 k-point 88 : -0.3125 0.1875 0.0625 plane waves: 207 k-point 89 : -0.2500 0.1875 0.0625 plane waves: 206 k-point 90 : -0.1875 0.1875 0.0625 plane waves: 206 k-point 91 : -0.1250 0.1875 0.0625 plane waves: 204 k-point 92 : 0.3125 0.2500 0.0625 plane waves: 209 k-point 93 : 0.3750 0.2500 0.0625 plane waves: 208 k-point 94 : 0.4375 0.2500 0.0625 plane waves: 206 k-point 95 : 0.5000 0.2500 0.0625 plane waves: 205 k-point 96 : -0.4375 0.2500 0.0625 plane waves: 207 k-point 97 : -0.3750 0.2500 0.0625 plane waves: 207 k-point 98 : -0.3125 0.2500 0.0625 plane waves: 206 k-point 99 : -0.2500 0.2500 0.0625 plane waves: 206 k-point ** : -0.1875 0.2500 0.0625 plane waves: 205 k-point ** : 0.3750 0.3125 0.0625 plane waves: 210 k-point ** : 0.4375 0.3125 0.0625 plane waves: 207 k-point ** : 0.5000 0.3125 0.0625 plane waves: 205 k-point ** : -0.4375 0.3125 0.0625 plane waves: 210 k-point ** : -0.3750 0.3125 0.0625 plane waves: 204 k-point ** : -0.3125 0.3125 0.0625 plane waves: 207 k-point ** : -0.2500 0.3125 0.0625 plane waves: 204 k-point ** : 0.4375 0.3750 0.0625 plane waves: 208 k-point ** : 0.5000 0.3750 0.0625 plane waves: 206 k-point ** : -0.4375 0.3750 0.0625 plane waves: 205 k-point ** : -0.3750 0.3750 0.0625 plane waves: 207 k-point ** : -0.3125 0.3750 0.0625 plane waves: 211 k-point ** : 0.5000 0.4375 0.0625 plane waves: 210 k-point ** : -0.4375 0.4375 0.0625 plane waves: 208 k-point ** : -0.3750 0.4375 0.0625 plane waves: 208 k-point ** : -0.4375 0.5000 0.0625 plane waves: 210 k-point ** : 0.3750 0.2500 0.1250 plane waves: 206 k-point ** : 0.4375 0.2500 0.1250 plane waves: 207 k-point ** : 0.5000 0.2500 0.1250 plane waves: 206 k-point ** : -0.4375 0.2500 0.1250 plane waves: 205 k-point ** : -0.3750 0.2500 0.1250 plane waves: 200 k-point ** : 0.4375 0.3125 0.1250 plane waves: 206 k-point ** : 0.5000 0.3125 0.1250 plane waves: 206 k-point ** : -0.4375 0.3125 0.1250 plane waves: 208 k-point ** : -0.3750 0.3125 0.1250 plane waves: 206 k-point ** : -0.3125 0.3125 0.1250 plane waves: 206 k-point ** : -0.2500 0.3125 0.1250 plane waves: 207 k-point ** : -0.1875 0.3125 0.1250 plane waves: 207 k-point ** : 0.5000 0.3750 0.1250 plane waves: 207 k-point ** : -0.4375 0.3750 0.1250 plane waves: 206 k-point ** : -0.3750 0.3750 0.1250 plane waves: 208 k-point ** : -0.3125 0.3750 0.1250 plane waves: 207 k-point ** : -0.2500 0.3750 0.1250 plane waves: 206 k-point ** : -0.4375 0.4375 0.1250 plane waves: 209 k-point ** : -0.3750 0.4375 0.1250 plane waves: 209 k-point ** : -0.3125 0.4375 0.1250 plane waves: 208 k-point ** : -0.3750 0.5000 0.1250 plane waves: 206 k-point ** : -0.4375 0.3750 0.1875 plane waves: 206 k-point ** : -0.3750 0.3750 0.1875 plane waves: 208 k-point ** : -0.3125 0.3750 0.1875 plane waves: 208 k-point ** : -0.3750 0.4375 0.1875 plane waves: 208 k-point ** : -0.3125 0.4375 0.1875 plane waves: 206 k-point ** : -0.2500 0.4375 0.1875 plane waves: 206 k-point ** : -0.3125 0.5000 0.1875 plane waves: 204 k-point ** : -0.2500 0.5000 0.2500 plane waves: 208 maximum and minimum number of plane-waves per node : 216 181 maximum number of plane-waves: 216 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 4 IXMIN= -4 IYMIN= -4 IZMIN= -4 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 18 to avoid them WARNING: aliasing errors must be expected set NGY to 18 to avoid them WARNING: aliasing errors must be expected set NGZ to 18 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 31702. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 240. kBytes fftplans : 134. kBytes grid : 246. kBytes one-center: 6. kBytes wavefun : 1076. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 9 (NGX = 24 NGY = 24 NGZ = 24) gives a total of 729 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 8.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1368 Maximum index for augmentation-charges 439 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.789 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- BZINTS: Fermi energy: 15.162835; 8.000000 electrons Band energy: 0.935892E+01; BLOECHL correction: -0.085550 eigenvalue-minimisations : 2648 total energy-change (2. order) :-0.6732674E+01 (-0.4406567E+03) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -17.61301137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.40554752 PAW double counting = 217.04409276 -218.18290438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 9.35892173 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.73267410 eV energy without entropy = -6.73267410 energy(sigma->0) = -6.73267410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- BZINTS: Fermi energy: 13.130884; 8.000000 electrons Band energy:-0.267350E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 3768 total energy-change (2. order) :-0.1203242E+02 (-0.1188018E+02) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -17.61301137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.40554752 PAW double counting = 217.04409276 -218.18290438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -2.67349804 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.76509387 eV energy without entropy = -18.76509387 energy(sigma->0) = -18.76509387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- BZINTS: Fermi energy: 13.126882; 8.000000 electrons Band energy:-0.273414E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.6064314E-01 (-0.6064314E-01) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -17.61301137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.40554752 PAW double counting = 217.04409276 -218.18290438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -2.73414119 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.82573702 eV energy without entropy = -18.82573702 energy(sigma->0) = -18.82573702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- BZINTS: Fermi energy: 13.127137; 8.000000 electrons Band energy:-0.273421E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6708158E-04 (-0.6707892E-04) number of electron 8.0000000 magnetization augmentation part 8.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -17.61301137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.40554752 PAW double counting = 217.04409276 -218.18290438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -2.73420827 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.82580410 eV energy without entropy = -18.82580410 energy(sigma->0) = -18.82580410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- BZINTS: Fermi energy: 13.127088; 8.000000 electrons Band energy:-0.273421E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.4609137E-07 (-0.4804270E-07) number of electron 8.0000019 magnetization augmentation part 0.1972796 magnetization Broyden mixing: rms(total) = 0.55986E+00 rms(broyden)= 0.55984E+00 rms(prec ) = 0.18498E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -17.61301137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.40554752 PAW double counting = 217.04409276 -218.18290438 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -2.73420831 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.82580414 eV energy without entropy = -18.82580414 energy(sigma->0) = -18.82580414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- BZINTS: Fermi energy: 13.439875; 8.000000 electrons Band energy: 0.129568E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4706988E+00 (-0.3540591E-01) number of electron 8.0000019 magnetization augmentation part 0.1927322 magnetization Broyden mixing: rms(total) = 0.33837E+00 rms(broyden)= 0.33837E+00 rms(prec ) = 0.10092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.3554 2.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -21.40346017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.74567575 PAW double counting = 383.23643824 -384.48412210 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 1.29568325 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.35510538 eV energy without entropy = -18.35510538 energy(sigma->0) = -18.35510538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- BZINTS: Fermi energy: 13.837560; 8.000000 electrons Band energy: 0.598682E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1599911E+00 (-0.3970983E-01) number of electron 8.0000018 magnetization augmentation part 0.1878327 magnetization Broyden mixing: rms(total) = 0.77680E-01 rms(broyden)= 0.77672E-01 rms(prec ) = 0.11469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.2220 1.9459 2.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.28033160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.19424134 PAW double counting = 699.55313781 -700.90365856 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 5.98681712 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19511424 eV energy without entropy = -18.19511424 energy(sigma->0) = -18.19511424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- BZINTS: Fermi energy: 13.862587; 8.000000 electrons Band energy: 0.607061E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1288095E-02 (-0.1781874E-03) number of electron 8.0000018 magnetization augmentation part 0.1879376 magnetization Broyden mixing: rms(total) = 0.46350E-02 rms(broyden)= 0.46312E-02 rms(prec ) = 0.13556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0269 1.3863 2.4138 2.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.40938514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.21124786 PAW double counting = 789.32418496 -790.64773502 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.07060537 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19640234 eV energy without entropy = -18.19640234 energy(sigma->0) = -18.19640234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- BZINTS: Fermi energy: 13.860279; 8.000000 electrons Band energy: 0.601900E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 3368 total energy-change (2. order) :-0.1778023E-04 (-0.1276265E-04) number of electron 8.0000018 magnetization augmentation part 0.1880110 magnetization Broyden mixing: rms(total) = 0.28134E-02 rms(broyden)= 0.28133E-02 rms(prec ) = 0.44467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1558 1.0137 2.0874 2.8510 2.6711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.35716499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.20683978 PAW double counting = 790.09491997 -791.41469253 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.01899801 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19642012 eV energy without entropy = -18.19642012 energy(sigma->0) = -18.19642012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- BZINTS: Fermi energy: 13.863536; 8.000000 electrons Band energy: 0.603305E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2392 total energy-change (2. order) :-0.1282912E-04 (-0.1400303E-05) number of electron 8.0000018 magnetization augmentation part 0.1880078 magnetization Broyden mixing: rms(total) = 0.63698E-03 rms(broyden)= 0.63670E-03 rms(prec ) = 0.71672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8401 2.8107 2.5362 2.0532 0.9815 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.37212805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.20816979 PAW double counting = 786.10918917 -787.42939704 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.03305354 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19643295 eV energy without entropy = -18.19643295 energy(sigma->0) = -18.19643295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- BZINTS: Fermi energy: 13.863472; 8.000000 electrons Band energy: 0.603287E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1535630E-06 (-0.4064796E-08) number of electron 8.0000018 magnetization augmentation part 0.1880078 magnetization Broyden mixing: rms(total) = 0.14420E-03 rms(broyden)= 0.14303E-03 rms(prec ) = 0.15489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 2.9632 2.0582 2.5098 2.5098 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.37210707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.20819148 PAW double counting = 786.71468320 -788.03475486 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.03287480 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19643279 eV energy without entropy = -18.19643279 energy(sigma->0) = -18.19643279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- BZINTS: Fermi energy: 13.863485; 8.000000 electrons Band energy: 0.603298E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1176 total energy-change (2. order) : 0.1264749E-07 (-0.1192743E-08) number of electron 8.0000018 magnetization augmentation part 0.1880078 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 28.96697455 Ewald energy TEWEN = -347.96674265 -Hartree energ DENC = -26.37225222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.20820580 PAW double counting = 786.88600056 -788.20604778 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 6.03298122 atomic energy EATOM = 294.25444774 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.19643278 eV energy without entropy = -18.19643278 energy(sigma->0) = -18.19643278 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 (the norm of the test charge is 1.0000) 1 -45.4074 2 -45.4074 E-fermi : 13.8635 XC(G=0): -13.2508 alpha+bet :-17.6706 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -11.7508 2.00000 2 9.7504 2.00000 3 9.7515 2.00000 4 9.7515 2.00000 5 15.3374 0.00000 6 15.3392 0.00000 7 15.3392 0.00000 8 23.0547 0.00000 k-point 2 : 0.0625 0.0000 0.0000 band No. band energies occupation 1 -11.6425 2.00000 2 9.0144 2.00000 3 9.5608 2.00000 4 9.5617 2.00000 5 15.5869 0.00000 6 15.5886 0.00000 7 15.7863 0.00000 8 23.1546 0.00000 k-point 3 : 0.1250 0.0000 0.0000 band No. band energies occupation 1 -11.3186 2.00000 2 7.3156 2.00000 3 9.0926 2.00000 4 9.0936 2.00000 5 16.1988 0.00000 6 16.2005 0.00000 7 16.6217 0.00000 8 23.4300 0.00000 k-point 4 : 0.1875 0.0000 0.0000 band No. band energies occupation 1 -10.7814 2.00000 2 5.2718 2.00000 3 8.5325 2.00000 4 8.5335 2.00000 5 16.9235 0.00000 6 16.9253 0.00000 7 17.3587 0.00000 8 23.8705 0.00000 k-point 5 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -10.0357 2.00000 2 3.1343 2.00000 3 7.9896 2.00000 4 7.9907 2.00000 5 17.5297 0.00000 6 17.5319 0.00000 7 17.8778 0.00000 8 24.3752 0.00000 k-point 6 : 0.3125 0.0000 0.0000 band No. band energies occupation 1 -9.0911 2.00000 2 1.0337 2.00000 3 7.5400 2.00000 4 7.5411 2.00000 5 17.9328 0.00000 6 17.9349 0.00000 7 18.2154 0.00000 8 24.8625 0.00000 k-point 7 : 0.3750 0.0000 0.0000 band No. band energies occupation 1 -7.9703 2.00000 2 -0.9461 2.00000 3 7.2064 2.00000 4 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on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.889E-05 -.889E-05 -.487E-05 -.297E-14 0.397E-14 0.586E-14 0.208E-16 0.694E-16 -.208E-16 -.792E-09 -.792E-09 -.804E-09 0.889E-05 0.889E-05 0.487E-05 0.319E-14 -.404E-14 -.434E-14 0.347E-16 -.416E-16 0.000E+00 0.792E-09 0.792E-09 0.804E-09 ----------------------------------------------------------------------------------------------- 0.101E-12 0.407E-14 0.507E-13 0.219E-15 -.742E-16 0.152E-14 0.555E-16 0.278E-16 -.208E-16 -.253E-14 0.250E-14 0.155E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33752 1.33752 1.33752 0.000000 -0.000000 -0.000000 2.22920 2.22920 2.22920 -0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -18.1964327819 eV energy without entropy= -18.1964327819 energy(sigma->0) = -18.19643278 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- BZINTS: Fermi energy: 14.026508; 8.000000 electrons Band energy: 0.680958E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.8648732E-04 (-0.2349406E-02) number of electron 8.0000018 magnetization augmentation part 0.1896292 magnetization free energy = -0.181965192818E+02 energy without entropy= -0.181965192818E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- BZINTS: Fermi energy: 14.019810; 8.000000 electrons Band energy: 0.672466E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2600 total energy-change (2. order) : 0.2449348E-03 (-0.1821275E-04) number of electron 8.0000018 magnetization augmentation part 0.1897030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0506 2.0506 free energy = -0.181962743471E+02 energy without entropy= -0.181962743471E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- BZINTS: Fermi energy: 14.012797; 8.000000 electrons Band energy: 0.662959E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.9921521E-04 (-0.1955957E-04) number of electron 8.0000018 magnetization augmentation part 0.1897800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5646 1.2444 1.8848 free energy = -0.181961751319E+02 energy without entropy= -0.181961751319E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- BZINTS: Fermi energy: 14.012500; 8.000000 electrons Band energy: 0.663092E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.1134607E-06 (-0.3797881E-07) number of electron 8.0000018 magnetization augmentation part 0.1897758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9381 1.1172 2.0898 2.6073 free energy = -0.181961750184E+02 energy without entropy= -0.181961750184E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- BZINTS: Fermi energy: 14.012524; 8.000000 electrons Band energy: 0.663070E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1720844E-06 (-0.2698356E-08) number of electron 8.0000018 magnetization augmentation part 0.1897733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7849 2.6758 2.1021 1.0193 1.3425 free energy = -0.181961751905E+02 energy without entropy= -0.181961751905E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- BZINTS: 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-0.72723 -0.72723 -0.72723 -0.00003 -0.00003 -0.00003 Kinetic 130.81861 124.13454 129.59465 5.12690 -1.13371 1.85384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.1857601 0.1857601 0.1857601 0.0000000 0.0000000 0.0000000 in kB 26.4726521 26.4726521 26.4726521 0.0000000 0.0000000 0.0000000 external PRESSURE = 26.4726521 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 11.24 direct lattice vectors reciprocal lattice vectors 0.000000000 1.778055020 1.778055020 -0.281206146 0.281206146 0.281206146 1.778055020 -0.000000000 1.778055020 0.281206146 -0.281206146 0.281206146 1.778055020 1.778055020 0.000000000 0.281206146 0.281206146 -0.281206146 length of vectors 2.514549524 2.514549524 2.514549524 0.487063333 0.487063333 0.487063333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.791E-05 -.791E-05 -.418E-05 0.370E-14 0.640E-14 0.758E-14 0.125E-15 0.139E-16 0.125E-15 0.102E-08 0.102E-08 0.103E-08 0.791E-05 0.791E-05 0.418E-05 -.428E-14 -.677E-14 -.767E-14 -.555E-16 -.139E-16 -.380E-16 -.102E-08 -.102E-08 -.103E-08 ----------------------------------------------------------------------------------------------- 0.106E-12 0.203E-15 0.625E-13 -.580E-15 -.377E-15 -.860E-16 0.694E-16 0.000E+00 0.867E-16 -.196E-14 0.185E-14 -.236E-15 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33354 1.33354 1.33354 -0.000000 -0.000000 -0.000000 2.22257 2.22257 2.22257 0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -18.1961751901 eV energy without entropy= -18.1961751901 energy(sigma->0) = -18.19617519 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy =-0.2575918E-03 0.258E-03 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1038189E+01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000258 1 .order 0.000279 -0.001101 0.001658 (g-gl).g = 0.110E-02 g.g = 0.110E-02 gl.gl = 0.000E+00 g(Force) = 0.116E-42 g(Stress)= 0.110E-02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.41005 (harmonic = 0.39900) maximal distance =0.00000000 next E = -18.196660 (d E = -0.00023) -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- BZINTS: Fermi energy: 13.915985; 8.000000 electrons Band energy: 0.617179E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2776 total energy-change (2. order) :-0.6091518E-03 (-0.8149602E-03) number of electron 8.0000018 magnetization augmentation part 0.1888158 magnetization free energy = -0.181967843423E+02 energy without entropy= -0.181967843423E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- BZINTS: Fermi energy: 13.920241; 8.000000 electrons Band energy: 0.622187E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2608 total energy-change (2. order) : 0.8570300E-04 (-0.6342071E-05) number of electron 8.0000018 magnetization augmentation part 0.1887724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0569 2.0569 free energy = -0.181966986393E+02 energy without entropy= -0.181966986393E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- BZINTS: Fermi energy: 13.924213; 8.000000 electrons Band energy: 0.627802E+01; BLOECHL correction: 0.000000 eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.3658279E-04 (-0.6810515E-05) number of electron 8.0000018 magnetization augmentation part 0.1887272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 2.0126 0.5589 free energy = -0.181966620565E+02 energy without entropy= -0.181966620565E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- BZINTS: Fermi energy: 13.924645; 8.000000 electrons Band energy: 0.627732E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3990247E-06 (-0.1285844E-07) number of electron 8.0000018 magnetization augmentation part 0.1887294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 1.1321 2.0867 2.5885 free energy = -0.181966616575E+02 energy without entropy= -0.181966616575E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- BZINTS: Fermi energy: 13.924612; 8.000000 electrons Band energy: 0.627737E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1416 total energy-change (2. order) : 0.2391699E-06 (-0.1251369E-08) number of electron 8.0000018 magnetization augmentation part 0.1887311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7570 2.6741 2.1021 1.0262 1.2257 free energy = -0.181966614183E+02 energy without entropy= -0.181966614183E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- BZINTS: Fermi energy: 13.924612; 8.000000 electrons Band energy: 0.627736E+01; BLOECHL correction: -0.000000 eigenvalue-minimisations : 1160 total energy-change (2. order) : 0.1687170E-08 (-0.3414717E-10) number of electron 8.0000018 magnetization augmentation part 0.1887311 magnetization free energy = -0.181966614166E+02 energy without entropy= -0.181966614166E+02 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------------------------------------------------------------------------------------- Total 0.0028909 0.0028909 0.0028909 0.0000000 -0.0000000 0.0000000 in kB 0.4098107 0.4098107 0.4098107 0.0000000 -0.0000000 0.0000000 external PRESSURE = 0.4098107 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 11.30 direct lattice vectors reciprocal lattice vectors 0.000000000 1.781184691 1.781184691 -0.280712047 0.280712047 0.280712047 1.781184691 -0.000000000 1.781184691 0.280712047 -0.280712047 0.280712047 1.781184691 1.781184691 0.000000000 0.280712047 0.280712047 -0.280712047 length of vectors 2.518975548 2.518975548 2.518975548 0.486207527 0.486207527 0.486207527 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.848E-05 -.848E-05 -.458E-05 0.157E-13 0.558E-14 0.121E-13 0.118E-15 -.208E-16 0.139E-15 -.696E-09 -.696E-09 -.699E-09 0.848E-05 0.848E-05 0.458E-05 -.154E-13 -.554E-14 -.119E-13 -.694E-16 -.208E-16 0.352E-17 0.696E-09 0.696E-09 0.699E-09 ----------------------------------------------------------------------------------------------- 0.995E-13 0.147E-13 0.568E-13 0.341E-15 0.407E-16 0.207E-15 0.486E-16 -.416E-16 0.142E-15 -.105E-14 0.244E-14 0.110E-14 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.33589 1.33589 1.33589 0.000000 -0.000000 -0.000000 2.22648 2.22648 2.22648 -0.000000 0.000000 0.000000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -18.1966614166 eV energy without entropy= -18.1966614166 energy(sigma->0) = -18.19666142 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.4862266E-03-0.486E-03 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald =-0.6132270E+00 0.613E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 33.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.666 1.474 0.038 2.178 2 0.666 1.474 0.038 2.178 -------------------------------------------------- tot 1.33 2.95 0.08 4.36 BZINTS: Fermi energy: 13.924612; 8.000000 electrons Band energy: 0.627736E+01; BLOECHL correction: -0.000000 total amount of memory used by VASP MPI-rank0 31702. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 240. kBytes fftplans : 134. kBytes grid : 246. kBytes one-center: 6. kBytes wavefun : 1076. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 33.806 User time (sec): 21.140 System time (sec): 12.666 Elapsed time (sec): 56.455 Maximum memory used (kb): 335608. Average memory used (kb): N/A Minor page faults: 84518 Major page faults: 0 Voluntary context switches: 312606