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 2024.09.26 22:09:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.262 0.480 0.523- 4 1.74 5 1.75 6 1.76 2 0.770 0.474 0.548- 8 1.74 9 1.75 7 1.75 3 0.618 0.432 0.415- 29 1.02 28 1.02 7 1.72 4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.75 6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.731 0.457 0.412- 21 1.49 20 1.49 3 1.72 2 1.75 8 0.873 0.535 0.576- 23 1.49 24 1.49 22 1.50 2 1.74 9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.405 0.614 0.440- 19 0.97 4 1.67 11 0.272 0.694 0.556- 4 1.49 12 0.390 0.575 0.640- 4 1.49 13 0.123 0.611 0.496- 5 1.49 14 0.096 0.433 0.588- 5 1.49 15 0.123 0.438 0.390- 5 1.49 16 0.370 0.324 0.432- 6 1.49 17 0.231 0.264 0.520- 6 1.49 18 0.357 0.327 0.634- 6 1.49 19 0.381 0.636 0.368- 10 0.97 20 0.756 0.560 0.349- 7 1.49 21 0.771 0.357 0.358- 7 1.49 22 0.918 0.558 0.467- 8 1.50 23 0.931 0.460 0.642- 8 1.49 24 0.865 0.643 0.638- 8 1.49 25 0.622 0.489 0.677- 9 1.49 26 0.762 0.434 0.761- 9 1.50 27 0.682 0.304 0.644- 9 1.49 28 0.593 0.360 0.383- 3 1.02 29 0.571 0.491 0.425- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.262407670 0.479783850 0.522627770 0.770047050 0.474279250 0.548324370 0.618079630 0.431721820 0.415188730 0.331265100 0.594618380 0.542418630 0.147360260 0.490305220 0.498256580 0.307335870 0.344674180 0.527387470 0.730744930 0.456929150 0.412068340 0.873169050 0.535424810 0.575564590 0.705652610 0.423556540 0.658834000 0.404525180 0.613778780 0.439749160 0.272484750 0.693899640 0.556316060 0.390059860 0.575415900 0.640277100 0.122933890 0.610745540 0.495554310 0.096303390 0.433031920 0.588218680 0.122762860 0.437634070 0.389663750 0.369592350 0.323862830 0.432429660 0.231473060 0.264446190 0.519653920 0.356903620 0.326760180 0.633691270 0.380970720 0.635661310 0.367506240 0.755595480 0.559649100 0.348825570 0.771482390 0.357273220 0.357506180 0.918086700 0.558008240 0.466514890 0.931332630 0.459849050 0.642486480 0.864520360 0.642894170 0.637644440 0.622370500 0.489154180 0.676945200 0.762293520 0.434474560 0.761017220 0.681501470 0.303802910 0.643794370 0.592663930 0.360187450 0.382897840 0.570515140 0.491145930 0.425057740 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.26240767 0.47978385 0.52262777 0.77004705 0.47427925 0.54832437 0.61807963 0.43172182 0.41518873 0.33126510 0.59461838 0.54241863 0.14736026 0.49030522 0.49825658 0.30733587 0.34467418 0.52738747 0.73074493 0.45692915 0.41206834 0.87316905 0.53542481 0.57556459 0.70565261 0.42355654 0.65883400 0.40452518 0.61377878 0.43974916 0.27248475 0.69389964 0.55631606 0.39005986 0.57541590 0.64027710 0.12293389 0.61074554 0.49555431 0.09630339 0.43303192 0.58821868 0.12276286 0.43763407 0.38966375 0.36959235 0.32386283 0.43242966 0.23147306 0.26444619 0.51965392 0.35690362 0.32676018 0.63369127 0.38097072 0.63566131 0.36750624 0.75559548 0.55964910 0.34882557 0.77148239 0.35727322 0.35750618 0.91808670 0.55800824 0.46651489 0.93133263 0.45984905 0.64248648 0.86452036 0.64289417 0.63764444 0.62237050 0.48915418 0.67694520 0.76229352 0.43447456 0.76101722 0.68150147 0.30380291 0.64379437 0.59266393 0.36018745 0.38289784 0.57051514 0.49114593 0.42505774 position of ions in cartesian coordinates (Angst): 3.93611505 5.75740620 6.27153324 11.55070575 5.69135100 6.57989244 9.27119445 5.18066184 4.98226476 4.96897650 7.13542056 6.50902356 2.21040390 5.88366264 5.97907896 4.61003805 4.13609016 6.32864964 10.96117395 5.48314980 4.94482008 13.09753575 6.42509772 6.90677508 10.58478915 5.08267848 7.90600800 6.06787770 7.36534536 5.27698992 4.08727125 8.32679568 6.67579272 5.85089790 6.90499080 7.68332520 1.84400835 7.32894648 5.94665172 1.44455085 5.19638304 7.05862416 1.84144290 5.25160884 4.67596500 5.54388525 3.88635396 5.18915592 3.47209590 3.17335428 6.23584704 5.35355430 3.92112216 7.60429524 5.71456080 7.62793572 4.41007488 11.33393220 6.71578920 4.18590684 11.57223585 4.28727864 4.29007416 13.77130050 6.69609888 5.59817868 13.96998945 5.51818860 7.70983776 12.96780540 7.71473004 7.65173328 9.33555750 5.86985016 8.12334240 11.43440280 5.21369472 9.13220664 10.22252205 3.64563492 7.72553244 8.88995895 4.32224940 4.59477408 8.55772710 5.89375116 5.10069288 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2427 Maximum index for augmentation-charges 4334 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4040077E+03 (-0.1592018E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3224.58843847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51297589 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00508000 eigenvalues EBANDS = -342.72090582 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.00766642 eV energy without entropy = 404.01274643 energy(sigma->0) = 404.00935976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4169959E+03 (-0.3984683E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3224.58843847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51297589 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00604877 eigenvalues EBANDS = -759.72794660 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.98824559 eV energy without entropy = -12.99429435 energy(sigma->0) = -12.99026184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1264470E+03 (-0.1257221E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3224.58843847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51297589 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01569713 eigenvalues EBANDS = -886.18463270 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.43528333 eV energy without entropy = -139.45098046 energy(sigma->0) = -139.44051570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9520550E+01 (-0.9495049E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3224.58843847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51297589 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01881084 eigenvalues EBANDS = -895.70829661 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.95583352 eV energy without entropy = -148.97464437 energy(sigma->0) = -148.96210380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2761416E+00 (-0.2760136E+00) number of electron 64.0000028 magnetization augmentation part 1.0296944 magnetization Broyden mixing: rms(total) = 0.24801E+01 rms(broyden)= 0.24789E+01 rms(prec ) = 0.27946E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3224.58843847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51297589 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01921058 eigenvalues EBANDS = -895.98483799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23197517 eV energy without entropy = -149.25118575 energy(sigma->0) = -149.23837869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1244979E+02 (-0.3759294E+01) number of electron 64.0000030 magnetization augmentation part 0.5847342 magnetization Broyden mixing: rms(total) = 0.13113E+01 rms(broyden)= 0.13110E+01 rms(prec ) = 0.14035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3338.50030376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37546408 PAW double counting = 3167.38221017 -3068.68429638 entropy T*S EENTRO = 0.02583561 eigenvalues EBANDS = -776.17081668 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78218226 eV energy without entropy = -136.80801787 energy(sigma->0) = -136.79079413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1447353E+01 (-0.4859248E+00) number of electron 64.0000030 magnetization augmentation part 0.4608671 magnetization Broyden mixing: rms(total) = 0.60176E+00 rms(broyden)= 0.60155E+00 rms(prec ) = 0.66395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 1.2814 1.3682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3382.82946387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.13781180 PAW double counting = 5313.63368740 -5215.41796486 entropy T*S EENTRO = 0.02372620 eigenvalues EBANDS = -733.67235043 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33482907 eV energy without entropy = -135.35855526 energy(sigma->0) = -135.34273780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6277388E+00 (-0.9117488E-01) number of electron 64.0000030 magnetization augmentation part 0.4916219 magnetization Broyden mixing: rms(total) = 0.21036E+00 rms(broyden)= 0.21034E+00 rms(prec ) = 0.25062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.2299 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3403.24226605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97968668 PAW double counting = 6200.57187333 -6102.55191828 entropy T*S EENTRO = 0.02012908 eigenvalues EBANDS = -714.27431974 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70709027 eV energy without entropy = -134.72721934 energy(sigma->0) = -134.71379996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1558098E+00 (-0.2968451E-01) number of electron 64.0000029 magnetization augmentation part 0.4976576 magnetization Broyden mixing: rms(total) = 0.59578E-01 rms(broyden)= 0.59531E-01 rms(prec ) = 0.94598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2093 1.1588 1.1588 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3424.81794265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48994728 PAW double counting = 6664.39546548 -6566.51272400 entropy T*S EENTRO = 0.01774052 eigenvalues EBANDS = -693.91349185 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55128050 eV energy without entropy = -134.56902102 energy(sigma->0) = -134.55719401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1923440E-01 (-0.4915417E-02) number of electron 64.0000029 magnetization augmentation part 0.4916374 magnetization Broyden mixing: rms(total) = 0.39551E-01 rms(broyden)= 0.39534E-01 rms(prec ) = 0.67274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.0288 2.0288 0.9556 1.1754 1.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3431.92469993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76560338 PAW double counting = 6660.42316867 -6562.53287406 entropy T*S EENTRO = 0.01647270 eigenvalues EBANDS = -687.06944157 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53204610 eV energy without entropy = -134.54851880 energy(sigma->0) = -134.53753700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8491399E-02 (-0.9227247E-03) number of electron 64.0000029 magnetization augmentation part 0.4909285 magnetization Broyden mixing: rms(total) = 0.17501E-01 rms(broyden)= 0.17498E-01 rms(prec ) = 0.42264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 2.4669 2.4669 1.0298 1.0298 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3437.41759707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91431780 PAW double counting = 6622.31858447 -6524.39479554 entropy T*S EENTRO = 0.01743805 eigenvalues EBANDS = -681.75122714 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52355470 eV energy without entropy = -134.54099276 energy(sigma->0) = -134.52936739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4401489E-02 (-0.7764125E-03) number of electron 64.0000029 magnetization augmentation part 0.4907887 magnetization Broyden mixing: rms(total) = 0.12531E-01 rms(broyden)= 0.12528E-01 rms(prec ) = 0.27402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 2.9835 2.5426 0.9255 1.1927 1.1927 1.1920 1.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3443.79045735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11760727 PAW double counting = 6609.09064119 -6511.15114133 entropy T*S EENTRO = 0.01766225 eigenvalues EBANDS = -675.59318995 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51915321 eV energy without entropy = -134.53681547 energy(sigma->0) = -134.52504063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3895856E-02 (-0.3690081E-03) number of electron 64.0000029 magnetization augmentation part 0.4907621 magnetization Broyden mixing: rms(total) = 0.89049E-02 rms(broyden)= 0.89035E-02 rms(prec ) = 0.16959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7443 3.9857 2.3399 2.3399 1.1265 1.1265 0.9425 1.0467 1.0467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3447.44418629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16134442 PAW double counting = 6583.25084787 -6485.29785561 entropy T*S EENTRO = 0.01673217 eigenvalues EBANDS = -671.99965633 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52304907 eV energy without entropy = -134.53978124 energy(sigma->0) = -134.52862646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6556495E-02 (-0.2327408E-03) number of electron 64.0000029 magnetization augmentation part 0.4912886 magnetization Broyden mixing: rms(total) = 0.55119E-02 rms(broyden)= 0.55101E-02 rms(prec ) = 0.92044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8413 4.9505 2.6748 2.2605 1.1358 1.1358 1.2381 1.2381 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3450.25375871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20386095 PAW double counting = 6587.06594372 -6489.11201701 entropy T*S EENTRO = 0.01667624 eigenvalues EBANDS = -669.24003547 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52960557 eV energy without entropy = -134.54628180 energy(sigma->0) = -134.53516431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5787303E-02 (-0.1424670E-03) number of electron 64.0000029 magnetization augmentation part 0.4918424 magnetization Broyden mixing: rms(total) = 0.49568E-02 rms(broyden)= 0.49545E-02 rms(prec ) = 0.69071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8366 5.6343 2.5832 2.3541 1.3992 0.9957 1.0001 1.1545 1.1545 1.0451 1.0451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3450.98767904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19529041 PAW double counting = 6586.54276139 -6488.59004059 entropy T*S EENTRO = 0.01746663 eigenvalues EBANDS = -668.50291638 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53539287 eV energy without entropy = -134.55285950 energy(sigma->0) = -134.54121508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3380133E-02 (-0.3423194E-04) number of electron 64.0000029 magnetization augmentation part 0.4915389 magnetization Broyden mixing: rms(total) = 0.33337E-02 rms(broyden)= 0.33331E-02 rms(prec ) = 0.47539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9614 6.5400 3.0911 2.2361 2.2361 1.2307 1.2307 1.0787 1.0787 1.0029 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.20521774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19168283 PAW double counting = 6592.83215937 -6494.88056289 entropy T*S EENTRO = 0.01726989 eigenvalues EBANDS = -668.28382916 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53877300 eV energy without entropy = -134.55604289 energy(sigma->0) = -134.54452963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2819482E-02 (-0.4556222E-04) number of electron 64.0000029 magnetization augmentation part 0.4913418 magnetization Broyden mixing: rms(total) = 0.13792E-02 rms(broyden)= 0.13776E-02 rms(prec ) = 0.23141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0043 7.2403 3.4984 2.3683 2.3683 1.0689 1.0689 1.1949 1.1949 1.1051 0.9498 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.25887701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18130804 PAW double counting = 6595.57882290 -6497.62744908 entropy T*S EENTRO = 0.01701507 eigenvalues EBANDS = -668.22213711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54159248 eV energy without entropy = -134.55860755 energy(sigma->0) = -134.54726417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1155537E-02 (-0.8242737E-05) number of electron 64.0000029 magnetization augmentation part 0.4912173 magnetization Broyden mixing: rms(total) = 0.15227E-02 rms(broyden)= 0.15222E-02 rms(prec ) = 0.20153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0331 7.7336 3.6170 2.3517 2.3517 1.7257 1.0856 1.0856 1.1883 1.1883 1.2368 0.9693 0.9693 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.33766439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18165729 PAW double counting = 6595.26050446 -6497.30956366 entropy T*S EENTRO = 0.01710126 eigenvalues EBANDS = -668.14450770 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54274802 eV energy without entropy = -134.55984928 energy(sigma->0) = -134.54844844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7939091E-03 (-0.4502047E-05) number of electron 64.0000029 magnetization augmentation part 0.4911941 magnetization Broyden mixing: rms(total) = 0.54302E-03 rms(broyden)= 0.54289E-03 rms(prec ) = 0.88413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1412 8.3498 4.5374 2.7771 2.5786 2.1083 1.0753 1.0753 1.1706 1.1706 1.1495 0.9512 0.9512 1.0407 1.0407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.36457004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18160905 PAW double counting = 6592.88494930 -6494.93366772 entropy T*S EENTRO = 0.01712510 eigenvalues EBANDS = -668.11871232 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54354193 eV energy without entropy = -134.56066702 energy(sigma->0) = -134.54925029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3640463E-03 (-0.4270401E-05) number of electron 64.0000029 magnetization augmentation part 0.4913433 magnetization Broyden mixing: rms(total) = 0.71666E-03 rms(broyden)= 0.71641E-03 rms(prec ) = 0.84334E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0845 8.3432 4.7241 2.7603 2.5303 1.9545 1.0982 1.0982 1.3391 1.3391 1.1495 1.1495 0.9608 0.9608 0.9301 0.9301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.33427406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17986239 PAW double counting = 6591.84158077 -6493.88998826 entropy T*S EENTRO = 0.01719291 eigenvalues EBANDS = -668.14800445 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54390597 eV energy without entropy = -134.56109889 energy(sigma->0) = -134.54963695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.7042354E-04 (-0.6265387E-06) number of electron 64.0000029 magnetization augmentation part 0.4913258 magnetization Broyden mixing: rms(total) = 0.23723E-03 rms(broyden)= 0.23705E-03 rms(prec ) = 0.32846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1378 8.5462 5.4322 2.9327 2.5674 2.0645 2.0645 1.3970 1.0976 1.0976 1.1821 1.1821 0.9608 0.9608 0.8917 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.34699802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18042716 PAW double counting = 6592.75457686 -6494.80301366 entropy T*S EENTRO = 0.01714844 eigenvalues EBANDS = -668.13584188 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54397640 eV energy without entropy = -134.56112484 energy(sigma->0) = -134.54969254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5798318E-04 (-0.9711678E-06) number of electron 64.0000029 magnetization augmentation part 0.4912773 magnetization Broyden mixing: rms(total) = 0.37577E-03 rms(broyden)= 0.37562E-03 rms(prec ) = 0.43621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0696 8.6352 5.5007 2.9082 2.3580 2.1820 2.1820 1.0866 1.0866 1.2817 1.1841 1.1841 0.9353 0.9353 0.9626 0.9626 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.35198445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18060838 PAW double counting = 6592.95206920 -6495.00048563 entropy T*S EENTRO = 0.01711207 eigenvalues EBANDS = -668.13107867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54403438 eV energy without entropy = -134.56114645 energy(sigma->0) = -134.54973841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.6163894E-05 (-0.1181830E-06) number of electron 64.0000029 magnetization augmentation part 0.4912773 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.14373328 -Hartree energ DENC = -3451.35084144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18050622 PAW double counting = 6592.95740573 -6495.00587829 entropy T*S EENTRO = 0.01712365 eigenvalues EBANDS = -668.13208112 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54404055 eV energy without entropy = -134.56116419 energy(sigma->0) = -134.54974843 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.3703 2 -71.9292 3 -72.1731 4 -93.2660 5 -92.9349 6 -93.0283 7 -92.7420 8 -92.6726 9 -92.6051 10 -80.1329 11 -40.1453 12 -40.0688 13 -40.1731 14 -40.0247 15 -40.0392 16 -40.1465 17 -40.2869 18 -40.1718 19 -44.4480 20 -39.6674 21 -39.6889 22 -39.9493 23 -39.8181 24 -39.8040 25 -39.7132 26 -39.7791 27 -39.7657 28 -42.8766 29 -42.7718 E-fermi : -5.0723 XC(G=0): -1.8695 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4893 2.00000 2 -20.3496 2.00000 3 -20.1291 2.00000 4 -19.5919 2.00000 5 -13.5103 2.00000 6 -13.0026 2.00000 7 -12.7543 2.00000 8 -12.6849 2.00000 9 -12.1611 2.00000 10 -11.3694 2.00000 11 -11.2004 2.00000 12 -10.7413 2.00000 13 -9.3787 2.00000 14 -9.2856 2.00000 15 -9.0689 2.00000 16 -8.8880 2.00000 17 -8.7168 2.00000 18 -8.4127 2.00000 19 -8.1784 2.00000 20 -8.0238 2.00000 21 -7.8034 2.00000 22 -7.6408 2.00000 23 -7.4193 2.00000 24 -7.3066 2.00000 25 -7.2574 2.00000 26 -7.2183 2.00000 27 -7.1450 2.00000 28 -6.9717 2.00000 29 -6.8671 2.00000 30 -5.8092 2.00000 31 -5.4584 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1.32993 0.63367 0.28249 augment -20.34884 -20.09143 -20.90791 0.08027 0.22261 -0.27248 Kinetic 772.86654 789.66037 792.39805 -5.02363 -1.33362 -5.27764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2386552 -3.2542818 -3.2044887 0.0953064 -0.0243840 -0.0080005 in kB -2.4022685 -2.4138595 -2.3769255 0.0706934 -0.0180868 -0.0059344 external PRESSURE = -2.3976845 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 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----------------------------------------------------------------------------------- 3.93612 5.75741 6.27153 -0.004005 -0.021229 -0.024413 11.55071 5.69135 6.57989 -0.016912 0.004858 -0.031084 9.27119 5.18066 4.98226 0.023803 -0.083743 -0.026525 4.96898 7.13542 6.50902 0.036762 0.006998 0.004000 2.21040 5.88366 5.97908 0.004818 0.005995 -0.006805 4.61004 4.13609 6.32865 0.010020 -0.002500 0.001273 10.96117 5.48315 4.94482 -0.018413 0.006757 0.008381 13.09754 6.42510 6.90678 -0.000909 0.009569 0.004538 10.58479 5.08268 7.90601 -0.006160 0.001236 0.008854 6.06788 7.36535 5.27699 -0.037199 0.001176 -0.040208 4.08727 8.32680 6.67579 0.008536 -0.001498 -0.008678 5.85090 6.90499 7.68333 0.012803 -0.004169 0.011734 1.84401 7.32895 5.94665 0.003636 0.009545 -0.006261 1.44455 5.19638 7.05862 0.006325 -0.008495 0.007254 1.84144 5.25161 4.67596 0.005938 -0.002480 -0.008346 5.54389 3.88635 5.18916 0.000963 -0.001976 -0.002234 3.47210 3.17335 6.23585 -0.003122 -0.000601 0.005831 5.35355 3.92112 7.60430 0.010227 -0.001577 0.009588 5.71456 7.62794 4.41007 0.041820 -0.020136 0.040085 11.33393 6.71579 4.18591 0.000875 0.003797 0.001642 11.57224 4.28728 4.29007 -0.001012 -0.013067 -0.005828 13.77130 6.69610 5.59818 -0.002652 -0.002161 0.000905 13.96999 5.51819 7.70984 -0.014897 -0.010052 0.013890 12.96781 7.71473 7.65173 -0.006893 0.013638 0.003250 9.33556 5.86985 8.12334 -0.011805 0.002844 -0.001364 11.43440 5.21369 9.13221 -0.000409 0.001185 0.004228 10.22252 3.64563 7.72553 0.000648 -0.009239 0.000010 8.88996 4.32225 4.59477 0.007611 0.048391 0.018230 8.55773 5.89375 5.10069 -0.050399 0.066933 0.018053 ----------------------------------------------------------------------------------- total drift: 0.014150 0.006506 -0.001844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5440405455 eV energy without entropy= -134.5611641925 energy(sigma->0) = -134.54974843 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.681 0.970 0.262 1.913 5 0.693 0.989 0.167 1.849 6 0.693 0.993 0.164 1.850 7 0.679 0.982 0.240 1.901 8 0.691 0.993 0.170 1.854 9 0.691 0.987 0.169 1.847 10 1.246 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.151 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.165 29 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 142.502 User time (sec): 141.378 System time (sec): 1.124 Elapsed time (sec): 142.636 Maximum memory used (kb): 1206080. Average memory used (kb): N/A Minor page faults: 160101 Major page faults: 0 Voluntary context switches: 2150