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 22:27:57 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 0.522- 4 1.74 5 1.76 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- 28 1.01 29 1.02 7 1.72 4 0.331 0.595 0.543- 12 1.48 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 1.76 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 1.50 3 1.72 2 1.75 8 0.873 0.535 0.576- 23 1.49 22 1.50 24 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 0.273 0.694 0.556- 4 1.49 12 0.390 0.575 0.640- 4 1.48 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 0.367- 10 0.97 20 0.756 0.560 0.349- 7 1.50 21 0.771 0.357 0.357- 7 1.49 22 0.918 0.558 0.467- 8 1.50 23 0.931 0.460 0.643- 8 1.49 24 0.865 0.643 0.638- 8 1.50 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 1.01 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) 0.262422240 0.479808400 0.522492380 0.770007640 0.474311120 0.548283630 0.618118960 0.431656090 0.415159520 0.331285020 0.594622440 0.542618030 0.147337620 0.490381710 0.498180280 0.307360700 0.344647870 0.527419000 0.730671410 0.456839930 0.412038570 0.873146880 0.535461430 0.575516710 0.705671220 0.423559460 0.658820920 0.404522940 0.613700550 0.439666520 0.272507160 0.693868460 0.556277730 0.390050630 0.575424790 0.640292620 0.122916550 0.610831490 0.495506380 0.096320880 0.433009430 0.588251460 0.122747540 0.437658500 0.389628320 0.369556130 0.323871080 0.432421110 0.231429860 0.264477940 0.519716190 0.356905370 0.326783630 0.633729510 0.381062260 0.635644940 0.367463990 0.755643640 0.559674650 0.348812770 0.771478910 0.357205390 0.357477880 0.918105080 0.557952130 0.466564220 0.931258300 0.459728200 0.642601910 0.864516050 0.642969310 0.637666950 0.622348710 0.489142360 0.676919180 0.762341480 0.434454880 0.761046340 0.681553280 0.303700720 0.643796870 0.592636090 0.360265020 0.382908070 0.570511380 0.491316470 0.425143520 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) 0.26242224 0.47980840 0.52249238 0.77000764 0.47431112 0.54828363 0.61811896 0.43165609 0.41515952 0.33128502 0.59462244 0.54261803 0.14733762 0.49038171 0.49818028 0.30736070 0.34464787 0.52741900 0.73067141 0.45683993 0.41203857 0.87314688 0.53546143 0.57551671 0.70567122 0.42355946 0.65882092 0.40452294 0.61370055 0.43966652 0.27250716 0.69386846 0.55627773 0.39005063 0.57542479 0.64029262 0.12291655 0.61083149 0.49550638 0.09632088 0.43300943 0.58825146 0.12274754 0.43765850 0.38962832 0.36955613 0.32387108 0.43242111 0.23142986 0.26447794 0.51971619 0.35690537 0.32678363 0.63372951 0.38106226 0.63564494 0.36746399 0.75564364 0.55967465 0.34881277 0.77147891 0.35720539 0.35747788 0.91810508 0.55795213 0.46656422 0.93125830 0.45972820 0.64260191 0.86451605 0.64296931 0.63766695 0.62234871 0.48914236 0.67691918 0.76234148 0.43445488 0.76104634 0.68155328 0.30370072 0.64379687 0.59263609 0.36026502 0.38290807 0.57051138 0.49131647 0.42514352 position of ions in cartesian coordinates (Angst): 3.93633360 5.75770080 6.26990856 11.55011460 5.69173344 6.57940356 9.27178440 5.17987308 4.98191424 4.96927530 7.13546928 6.51141636 2.21006430 5.88458052 5.97816336 4.61041050 4.13577444 6.32902800 10.96007115 5.48207916 4.94446284 13.09720320 6.42553716 6.90620052 10.58506830 5.08271352 7.90585104 6.06784410 7.36440660 5.27599824 4.08760740 8.32642152 6.67533276 5.85075945 6.90509748 7.68351144 1.84374825 7.32997788 5.94607656 1.44481320 5.19611316 7.05901752 1.84121310 5.25190200 4.67553984 5.54334195 3.88645296 5.18905332 3.47144790 3.17373528 6.23659428 5.35358055 3.92140356 7.60475412 5.71593390 7.62773928 4.40956788 11.33465460 6.71609580 4.18575324 11.57218365 4.28646468 4.28973456 13.77157620 6.69542556 5.59877064 13.96887450 5.51673840 7.71122292 12.96774075 7.71563172 7.65200340 9.33523065 5.86970832 8.12303016 11.43512220 5.21345856 9.13255608 10.22329920 3.64440864 7.72556244 8.88954135 4.32318024 4.59489684 8.55767070 5.89579764 5.10172224 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2426 Maximum index for augmentation-charges 4335 (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) : 0.4038975E+03 (-0.1591944E+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 = 1710.63574320 -Hartree energ DENC = -3224.24603665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50383592 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00508874 eigenvalues EBANDS = -342.65628537 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 403.89754990 eV energy without entropy = 403.90263864 energy(sigma->0) = 403.89924615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4168990E+03 (-0.3983615E+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 = 1710.63574320 -Hartree energ DENC = -3224.24603665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50383592 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00570357 eigenvalues EBANDS = -759.56604167 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.00141409 eV energy without entropy = -13.00711766 energy(sigma->0) = -13.00331528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1264256E+03 (-0.1257000E+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 = 1710.63574320 -Hartree energ DENC = -3224.24603665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50383592 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01556061 eigenvalues EBANDS = -886.00145940 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.42697478 eV energy without entropy = -139.44253539 energy(sigma->0) = -139.43216165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9521692E+01 (-0.9496112E+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 = 1710.63574320 -Hartree energ DENC = -3224.24603665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50383592 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01850034 eigenvalues EBANDS = -895.52609152 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94866716 eV energy without entropy = -148.96716750 energy(sigma->0) = -148.95483394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2762883E+00 (-0.2761599E+00) number of electron 64.0000022 magnetization augmentation part 1.0296533 magnetization Broyden mixing: rms(total) = 0.24792E+01 rms(broyden)= 0.24780E+01 rms(prec ) = 0.27936E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3224.24603665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.50383592 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01889090 eigenvalues EBANDS = -895.80277038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22495547 eV energy without entropy = -149.24384637 energy(sigma->0) = -149.23125243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1244366E+02 (-0.3762124E+01) number of electron 64.0000025 magnetization augmentation part 0.5843494 magnetization Broyden mixing: rms(total) = 0.13105E+01 rms(broyden)= 0.13103E+01 rms(prec ) = 0.14027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3338.15301001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.36465879 PAW double counting = 3165.94429628 -3067.24571216 entropy T*S EENTRO = 0.02664509 eigenvalues EBANDS = -775.99991084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78129822 eV energy without entropy = -136.80794330 energy(sigma->0) = -136.79017991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1446301E+01 (-0.4829879E+00) number of electron 64.0000025 magnetization augmentation part 0.4609101 magnetization Broyden mixing: rms(total) = 0.60164E+00 rms(broyden)= 0.60144E+00 rms(prec ) = 0.66383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 1.2755 1.3742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3382.42251189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.12159215 PAW double counting = 5307.79891691 -5209.58133456 entropy T*S EENTRO = 0.02394557 eigenvalues EBANDS = -733.55733990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33499710 eV energy without entropy = -135.35894267 energy(sigma->0) = -135.34297896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6279076E+00 (-0.9109600E-01) number of electron 64.0000025 magnetization augmentation part 0.4914989 magnetization Broyden mixing: rms(total) = 0.21035E+00 rms(broyden)= 0.21033E+00 rms(prec ) = 0.25061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 2.2292 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3402.88997591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96715373 PAW double counting = 6195.87600258 -6097.85470521 entropy T*S EENTRO = 0.02003488 eigenvalues EBANDS = -714.10733419 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70708949 eV energy without entropy = -134.72712437 energy(sigma->0) = -134.71376779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1555906E+00 (-0.2968568E-01) number of electron 64.0000024 magnetization augmentation part 0.4975721 magnetization Broyden mixing: rms(total) = 0.59753E-01 rms(broyden)= 0.59706E-01 rms(prec ) = 0.94769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2092 1.1592 1.1592 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3424.41884642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.47391060 PAW double counting = 6658.33034889 -6560.44592220 entropy T*S EENTRO = 0.01740059 eigenvalues EBANDS = -693.79012503 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55149893 eV energy without entropy = -134.56889952 energy(sigma->0) = -134.55729912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1929921E-01 (-0.5018617E-02) number of electron 64.0000024 magnetization augmentation part 0.4915434 magnetization Broyden mixing: rms(total) = 0.39655E-01 rms(broyden)= 0.39638E-01 rms(prec ) = 0.67357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.0131 2.0131 0.9563 1.1755 1.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3431.53352144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75073730 PAW double counting = 6654.54786761 -6556.65610008 entropy T*S EENTRO = 0.01602098 eigenvalues EBANDS = -686.93893872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53219971 eV energy without entropy = -134.54822069 energy(sigma->0) = -134.53754004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8358398E-02 (-0.9182509E-03) number of electron 64.0000024 magnetization augmentation part 0.4908264 magnetization Broyden mixing: rms(total) = 0.17747E-01 rms(broyden)= 0.17744E-01 rms(prec ) = 0.42621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.4571 2.4571 1.0315 1.0315 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3436.91749031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.89611445 PAW double counting = 6616.61120959 -6518.68633163 entropy T*S EENTRO = 0.01694687 eigenvalues EBANDS = -681.72602494 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52384132 eV energy without entropy = -134.54078819 energy(sigma->0) = -134.52949027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4509821E-02 (-0.7952100E-03) number of electron 64.0000024 magnetization augmentation part 0.4907049 magnetization Broyden mixing: rms(total) = 0.12481E-01 rms(broyden)= 0.12478E-01 rms(prec ) = 0.27461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6001 2.9794 2.5423 0.9228 1.1878 1.1878 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3443.35434613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10207499 PAW double counting = 6603.01976318 -6505.07897736 entropy T*S EENTRO = 0.01720153 eigenvalues EBANDS = -675.50678234 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51933150 eV energy without entropy = -134.53653302 energy(sigma->0) = -134.52506534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3666950E-02 (-0.3581150E-03) number of electron 64.0000024 magnetization augmentation part 0.4906591 magnetization Broyden mixing: rms(total) = 0.89804E-02 rms(broyden)= 0.89791E-02 rms(prec ) = 0.17157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7459 3.9872 2.3366 2.3366 1.1266 1.1266 0.9442 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3446.98993850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14652112 PAW double counting = 6577.03008373 -6479.07567692 entropy T*S EENTRO = 0.01631486 eigenvalues EBANDS = -671.93203737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52299845 eV energy without entropy = -134.53931331 energy(sigma->0) = -134.52843673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6781997E-02 (-0.2413970E-03) number of electron 64.0000024 magnetization augmentation part 0.4911491 magnetization Broyden mixing: rms(total) = 0.55488E-02 rms(broyden)= 0.55469E-02 rms(prec ) = 0.92063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8336 4.8843 2.6806 2.2562 1.1389 1.1389 1.2333 1.2333 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3449.87857804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19002047 PAW double counting = 6581.13014744 -6483.17472330 entropy T*S EENTRO = 0.01616894 eigenvalues EBANDS = -669.09455057 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52978044 eV energy without entropy = -134.54594938 energy(sigma->0) = -134.53517009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.5673998E-02 (-0.1333083E-03) number of electron 64.0000024 magnetization augmentation part 0.4917595 magnetization Broyden mixing: rms(total) = 0.48053E-02 rms(broyden)= 0.48035E-02 rms(prec ) = 0.67696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 5.6130 2.6055 2.3332 1.4008 1.1055 1.1055 0.9829 1.0330 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.56695354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18008361 PAW double counting = 6579.98627407 -6482.03187305 entropy T*S EENTRO = 0.01693814 eigenvalues EBANDS = -668.40165830 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53545444 eV energy without entropy = -134.55239258 energy(sigma->0) = -134.54110049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3369767E-02 (-0.3319567E-04) number of electron 64.0000024 magnetization augmentation part 0.4914343 magnetization Broyden mixing: rms(total) = 0.35490E-02 rms(broyden)= 0.35484E-02 rms(prec ) = 0.49546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9464 6.4761 3.0372 2.2897 2.1353 1.2386 1.2386 1.0824 1.0824 1.0004 0.9148 0.9148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.81907078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17748303 PAW double counting = 6586.06173645 -6488.10858784 entropy T*S EENTRO = 0.01682833 eigenvalues EBANDS = -668.14894803 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53882421 eV energy without entropy = -134.55565253 energy(sigma->0) = -134.54443365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2767318E-02 (-0.4257603E-04) number of electron 64.0000024 magnetization augmentation part 0.4912734 magnetization Broyden mixing: rms(total) = 0.12866E-02 rms(broyden)= 0.12854E-02 rms(prec ) = 0.22790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 7.2056 3.4711 2.3578 2.3578 1.0851 1.0851 1.2078 1.2078 1.1504 0.9609 0.9609 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.86485299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16747030 PAW double counting = 6589.12958863 -6491.17664703 entropy T*S EENTRO = 0.01653691 eigenvalues EBANDS = -668.09542196 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54159152 eV energy without entropy = -134.55812843 energy(sigma->0) = -134.54710383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1247522E-02 (-0.1062059E-04) number of electron 64.0000024 magnetization augmentation part 0.4911179 magnetization Broyden mixing: rms(total) = 0.16646E-02 rms(broyden)= 0.16640E-02 rms(prec ) = 0.21516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0399 7.7730 3.6427 2.3730 2.3730 1.1121 1.1121 1.4546 1.4546 1.1931 1.1931 0.9566 0.9566 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.95015686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16749729 PAW double counting = 6588.90855687 -6490.95604759 entropy T*S EENTRO = 0.01658465 eigenvalues EBANDS = -668.01100804 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54283905 eV energy without entropy = -134.55942369 energy(sigma->0) = -134.54836726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7932600E-03 (-0.4793690E-05) number of electron 64.0000024 magnetization augmentation part 0.4911036 magnetization Broyden mixing: rms(total) = 0.52192E-03 rms(broyden)= 0.52175E-03 rms(prec ) = 0.86857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1411 8.3551 4.4821 2.7736 2.5884 2.0957 1.1005 1.1005 1.1836 1.1836 1.1102 0.9387 1.0031 1.0300 1.0300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.97153350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16703837 PAW double counting = 6586.74314912 -6488.79036302 entropy T*S EENTRO = 0.01663310 eigenvalues EBANDS = -667.99029101 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54363231 eV energy without entropy = -134.56026541 energy(sigma->0) = -134.54917667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3770089E-03 (-0.4804670E-05) number of electron 64.0000024 magnetization augmentation part 0.4912600 magnetization Broyden mixing: rms(total) = 0.90153E-03 rms(broyden)= 0.90125E-03 rms(prec ) = 0.10345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0708 8.3132 4.6028 2.7752 2.6068 2.0715 1.1272 1.1272 1.2483 1.2483 1.1327 1.1327 0.9580 0.9580 0.9057 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.94291901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16552674 PAW double counting = 6585.59200769 -6487.63891963 entropy T*S EENTRO = 0.01670720 eigenvalues EBANDS = -668.01814693 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54400932 eV energy without entropy = -134.56071652 energy(sigma->0) = -134.54957838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.5993068E-04 (-0.9479134E-06) number of electron 64.0000024 magnetization augmentation part 0.4912245 magnetization Broyden mixing: rms(total) = 0.30570E-03 rms(broyden)= 0.30541E-03 rms(prec ) = 0.38637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0787 8.4655 5.0243 2.7590 2.6957 2.1091 1.4097 1.4097 1.1545 1.1545 1.2220 1.2220 0.9491 0.9491 0.9300 0.9300 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.95499309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16611671 PAW double counting = 6586.22131508 -6488.26814152 entropy T*S EENTRO = 0.01664823 eigenvalues EBANDS = -668.00674930 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54406925 eV energy without entropy = -134.56071748 energy(sigma->0) = -134.54961866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.4818563E-04 (-0.7637549E-06) number of electron 64.0000024 magnetization augmentation part 0.4911978 magnetization Broyden mixing: rms(total) = 0.34018E-03 rms(broyden)= 0.34004E-03 rms(prec ) = 0.39819E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0847 8.6325 5.5605 2.8721 2.3371 2.2235 2.2235 1.0866 1.0866 1.1849 1.1849 1.0470 1.0470 1.2074 0.9544 0.9544 0.9185 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.95691876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16614782 PAW double counting = 6586.45899766 -6488.50580959 entropy T*S EENTRO = 0.01661903 eigenvalues EBANDS = -668.00488823 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54411743 eV energy without entropy = -134.56073647 energy(sigma->0) = -134.54965711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1944891E-04 (-0.1429613E-06) number of electron 64.0000024 magnetization augmentation part 0.4911897 magnetization Broyden mixing: rms(total) = 0.27202E-03 rms(broyden)= 0.27198E-03 rms(prec ) = 0.31382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1180 8.9014 6.0951 3.3963 2.4741 2.2248 2.1563 1.2368 1.2368 1.0960 1.0960 1.1729 1.1729 1.2054 0.9930 0.9930 0.9510 0.9510 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.95932789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16618424 PAW double counting = 6586.70232603 -6488.74926357 entropy T*S EENTRO = 0.01662470 eigenvalues EBANDS = -668.00241502 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54413688 eV energy without entropy = -134.56076158 energy(sigma->0) = -134.54967845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1889676E-04 (-0.1946155E-06) number of electron 64.0000024 magnetization augmentation part 0.4911806 magnetization Broyden mixing: rms(total) = 0.84013E-04 rms(broyden)= 0.83922E-04 rms(prec ) = 0.10240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1043 9.0319 6.2226 3.5336 2.5790 2.2372 1.8243 1.3399 1.3399 1.5371 1.1254 1.1254 1.1837 1.1837 1.1694 0.9670 0.9670 0.8917 0.8611 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.96174379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16621045 PAW double counting = 6586.52191337 -6488.56887182 entropy T*S EENTRO = 0.01664085 eigenvalues EBANDS = -668.00003947 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54415578 eV energy without entropy = -134.56079663 energy(sigma->0) = -134.54970273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5920115E-05 (-0.8925969E-07) number of electron 64.0000024 magnetization augmentation part 0.4911806 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1710.63574320 -Hartree energ DENC = -3450.95890601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16601655 PAW double counting = 6586.47016402 -6488.51709698 entropy T*S EENTRO = 0.01664933 eigenvalues EBANDS = -668.00272324 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54416170 eV energy without entropy = -134.56081102 energy(sigma->0) = -134.54971147 -------------------------------------------------------------------------------------------------------- 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 -72.3674 2 -71.9277 3 -72.1796 4 -93.2687 5 -92.9358 6 -93.0291 7 -92.7405 8 -92.6732 9 -92.6062 10 -80.1202 11 -40.1517 12 -40.0912 13 -40.1751 14 -40.0176 15 -40.0405 16 -40.1480 17 -40.2851 18 -40.1771 19 -44.4464 20 -39.6551 21 -39.6871 22 -39.9548 23 -39.8068 24 -39.8008 25 -39.7134 26 -39.7761 27 -39.7599 28 -42.8961 29 -42.7518 E-fermi : -5.0702 XC(G=0): -1.8721 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0.5000 0.0000 band No. band energies occupation 1 -24.4743 2.00000 2 -20.3538 2.00000 3 -20.1222 2.00000 4 -19.5901 2.00000 5 -13.5087 2.00000 6 -13.0011 2.00000 7 -12.7525 2.00000 8 -12.6816 2.00000 9 -12.1559 2.00000 10 -11.3663 2.00000 11 -11.2051 2.00000 12 -10.7403 2.00000 13 -9.3800 2.00000 14 -9.2822 2.00000 15 -9.0696 2.00000 16 -8.8855 2.00000 17 -8.7100 2.00000 18 -8.4092 2.00000 19 -8.1762 2.00000 20 -8.0218 2.00000 21 -7.8001 2.00000 22 -7.6415 2.00000 23 -7.4202 2.00000 24 -7.3030 2.00000 25 -7.2539 2.00000 26 -7.2171 2.00000 27 -7.1431 2.00000 28 -6.9681 2.00000 29 -6.8664 2.00000 30 -5.8052 2.00000 31 -5.4631 2.01790 32 -5.2310 1.98213 33 -0.5941 -0.00000 34 -0.2316 -0.00000 35 -0.0452 -0.00000 36 0.0965 -0.00000 37 0.1317 -0.00000 38 0.4485 0.00000 39 0.4880 0.00000 40 0.6846 0.00000 41 0.7589 0.00000 42 0.7986 0.00000 43 0.8901 0.00000 44 0.9094 0.00000 45 0.9727 0.00000 46 1.0215 0.00000 47 1.1205 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4743 2.00000 2 -20.3537 2.00000 3 -20.1222 2.00000 4 -19.5901 2.00000 5 -13.5087 2.00000 6 -13.0011 2.00000 7 -12.7525 2.00000 8 -12.6816 2.00000 9 -12.1559 2.00000 10 -11.3664 2.00000 11 -11.2052 2.00000 12 -10.7403 2.00000 13 -9.3799 2.00000 14 -9.2822 2.00000 15 -9.0696 2.00000 16 -8.8854 2.00000 17 -8.7100 2.00000 18 -8.4092 2.00000 19 -8.1762 2.00000 20 -8.0218 2.00000 21 -7.7999 2.00000 22 -7.6415 2.00000 23 -7.4203 2.00000 24 -7.3031 2.00000 25 -7.2540 2.00000 26 -7.2174 2.00000 27 -7.1432 2.00000 28 -6.9683 2.00000 29 -6.8663 2.00000 30 -5.8049 2.00000 31 -5.4629 2.01798 32 -5.2310 1.98200 33 -0.5955 -0.00000 34 -0.2998 -0.00000 35 0.0034 -0.00000 36 0.0990 -0.00000 37 0.1944 -0.00000 38 0.3723 0.00000 39 0.5392 0.00000 40 0.5899 0.00000 41 0.7185 0.00000 42 0.7246 0.00000 43 0.8697 0.00000 44 0.9985 0.00000 45 1.0252 0.00000 46 1.1444 0.00000 47 1.1681 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4742 2.00000 2 -20.3537 2.00000 3 -20.1222 2.00000 4 -19.5900 2.00000 5 -13.5086 2.00000 6 -13.0011 2.00000 7 -12.7523 2.00000 8 -12.6816 2.00000 9 -12.1559 2.00000 10 -11.3662 2.00000 11 -11.2050 2.00000 12 -10.7401 2.00000 13 -9.3799 2.00000 14 -9.2820 2.00000 15 -9.0696 2.00000 16 -8.8854 2.00000 17 -8.7099 2.00000 18 -8.4092 2.00000 19 -8.1760 2.00000 20 -8.0217 2.00000 21 -7.8001 2.00000 22 -7.6415 2.00000 23 -7.4202 2.00000 24 -7.3029 2.00000 25 -7.2539 2.00000 26 -7.2173 2.00000 27 -7.1432 2.00000 28 -6.9682 2.00000 29 -6.8663 2.00000 30 -5.8050 2.00000 31 -5.4628 2.01800 32 -5.2308 1.98157 33 -0.6005 -0.00000 34 -0.2314 -0.00000 35 0.0033 -0.00000 36 0.1337 -0.00000 37 0.2105 -0.00000 38 0.4209 0.00000 39 0.4967 0.00000 40 0.6057 0.00000 41 0.7076 0.00000 42 0.8215 0.00000 43 0.8608 0.00000 44 0.9416 0.00000 45 1.0128 0.00000 46 1.0181 0.00000 47 1.0736 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.792 16.558 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.558 19.882 -0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -7.142 -0.002 -0.001 -9.863 -0.004 -0.001 -0.000 -0.000 -0.002 -7.093 -0.009 -0.004 -9.787 -0.013 -0.000 -0.000 -0.001 -0.009 -7.142 -0.001 -0.013 -9.863 0.001 0.001 -9.863 -0.004 -0.001 -12.963 -0.006 -0.002 0.000 0.000 -0.004 -9.787 -0.013 -0.006 -12.845 -0.021 -0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.021 -12.963 total augmentation occupancy for first ion, spin component: 1 7.509 -3.434 -0.020 -0.002 0.016 0.004 -0.001 -0.006 -3.434 1.648 0.029 0.006 -0.010 -0.004 0.001 0.004 -0.020 0.029 2.359 0.014 0.023 -0.432 -0.008 -0.006 -0.002 0.006 0.014 2.058 0.054 -0.008 -0.243 -0.033 0.016 -0.010 0.023 0.054 2.351 -0.006 -0.033 -0.430 0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2164.96271 -221.91312 -232.41573 204.54562 -66.01248 14.00109 Hartree 2506.73648 487.18735 457.03773 111.14939 -51.00823 5.89769 E(xc) -230.17668 -230.84339 -230.77259 0.20333 -0.02245 0.11905 Local -5311.60605 -919.45857 -878.37103 -312.13159 117.52288 -14.71805 n-local 108.81566 106.69750 104.45669 1.31671 0.65556 0.31454 augment -20.34462 -20.08736 -20.90997 0.08079 0.22168 -0.27343 Kinetic 772.85267 789.55557 792.25646 -5.00463 -1.35557 -5.28816 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2905344 -3.3927318 -3.2491502 0.1596062 0.0013912 0.0527302 in kB -2.4407498 -2.5165546 -2.4100531 0.1183877 0.0010319 0.0391126 external PRESSURE = -2.4557859 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 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.441E+02 0.221E+02 -.176E+02 -.441E+02 -.207E+02 0.180E+02 0.835E-02 -.141E+01 -.350E+00 -.511E-04 0.355E-04 -.221E-04 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0.796E+01 0.444E+02 -.138E+02 -.870E+01 -.473E+02 0.134E+02 0.750E+00 0.294E+01 0.367E+00 -.208E-04 0.576E-05 0.415E-04 0.307E+02 0.715E+02 0.390E+02 -.335E+02 -.777E+02 -.417E+02 0.273E+01 0.616E+01 0.273E+01 0.287E-04 0.638E-04 0.194E-04 0.473E+02 -.466E+02 0.295E+01 -.524E+02 0.516E+02 -.206E+01 0.510E+01 -.508E+01 -.891E+00 0.638E-04 -.538E-04 -.160E-04 ----------------------------------------------------------------------------------------------- 0.303E+02 -.484E+01 0.148E+02 0.142E-13 0.213E-13 -.595E-13 -.302E+02 0.484E+01 -.148E+02 -.612E-04 0.469E-03 -.115E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93633 5.75770 6.26991 -0.001338 -0.023486 -0.007578 11.55011 5.69173 6.57940 -0.014985 0.006146 -0.031137 9.27178 5.17987 4.98191 -0.073101 0.035408 0.008034 4.96928 7.13547 6.51142 0.041659 0.000551 -0.093832 2.21006 5.88458 5.97816 0.011348 -0.007124 0.013823 4.61041 4.13577 6.32903 -0.011358 0.013264 -0.007915 10.96007 5.48208 4.94446 0.036492 0.035717 -0.002658 13.09720 6.42554 6.90620 0.002293 -0.006222 0.039835 10.58507 5.08271 7.90585 -0.007089 -0.013215 0.015902 6.06784 7.36441 5.27600 -0.040498 -0.012901 0.039867 4.08761 8.32642 6.67533 0.004786 0.008003 -0.000064 5.85076 6.90510 7.68351 0.031754 -0.009004 0.037369 1.84375 7.32998 5.94608 0.004133 0.007472 -0.006447 1.44481 5.19611 7.05902 0.013972 0.002599 -0.007683 1.84121 5.25190 4.67554 0.004233 -0.001926 -0.010992 5.54334 3.88645 5.18905 0.005551 -0.005986 -0.003110 3.47145 3.17374 6.23659 0.002842 0.000442 0.006648 5.35358 3.92140 7.60475 0.012511 -0.001257 0.011584 5.71593 7.62774 4.40957 0.020873 -0.012022 0.014891 11.33465 6.71610 4.18575 -0.007523 -0.016836 0.010133 11.57218 4.28646 4.28973 -0.003895 -0.011589 -0.004251 13.77158 6.69543 5.59877 0.003840 0.001438 -0.011713 13.96887 5.51674 7.71122 -0.028965 0.009549 -0.002525 12.96774 7.71563 7.65200 -0.006020 0.002854 -0.004778 9.33523 5.86971 8.12303 -0.007042 -0.001193 -0.001544 11.43512 5.21346 9.13256 -0.007266 0.001993 -0.004753 10.22330 3.64441 7.72556 0.003625 0.008079 0.001923 8.88954 4.32318 4.59490 -0.014507 0.003191 -0.002586 8.55767 5.89580 5.10172 0.023673 -0.013946 0.003559 ----------------------------------------------------------------------------------- total drift: 0.009831 0.006040 0.001888 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5441616974 eV energy without entropy= -134.5608110231 energy(sigma->0) = -134.54971147 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 3.169 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.681 0.970 0.261 1.912 5 0.693 0.988 0.167 1.848 6 0.693 0.993 0.164 1.849 7 0.679 0.982 0.241 1.901 8 0.691 0.992 0.170 1.853 9 0.690 0.987 0.169 1.846 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 0.153 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 0.150 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 0.161 0.004 0.000 0.165 29 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 148.537 User time (sec): 147.390 System time (sec): 1.148 Elapsed time (sec): 148.825 Maximum memory used (kb): 1206852. Average memory used (kb): N/A Minor page faults: 162681 Major page faults: 0 Voluntary context switches: 3408