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 0.280 0.467 0.521- 4 1.74 5 1.76 6 1.76 2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75 3 0.601 0.444 0.417- 28 1.02 29 1.02 7 1.71 4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.714 0.469 0.414- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.857 0.548 0.577- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.422 0.601 0.438- 19 0.97 4 1.67 11 0.290 0.681 0.555- 4 1.49 12 0.408 0.562 0.639- 4 1.49 13 0.141 0.598 0.494- 5 1.49 14 0.114 0.420 0.587- 5 1.49 15 0.141 0.424 0.388- 5 1.49 16 0.387 0.311 0.431- 6 1.49 17 0.249 0.251 0.518- 6 1.49 18 0.375 0.314 0.632- 6 1.49 19 0.399 0.623 0.366- 10 0.97 20 0.739 0.572 0.350- 7 1.50 21 0.755 0.370 0.359- 7 1.50 22 0.901 0.570 0.468- 8 1.50 23 0.915 0.472 0.644- 8 1.50 24 0.848 0.655 0.639- 8 1.50 25 0.606 0.501 0.678- 9 1.49 26 0.746 0.447 0.763- 9 1.50 27 0.665 0.316 0.645- 9 1.49 28 0.576 0.373 0.384- 3 1.02 29 0.553 0.504 0.426- 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) 0.280133310 0.466581450 0.520912430 0.753559360 0.486466960 0.549756180 0.601458980 0.444104020 0.416673010 0.348978010 0.581313450 0.541279720 0.164986850 0.477227270 0.496725090 0.325151540 0.331415470 0.525782770 0.713985540 0.469063380 0.413528980 0.856714440 0.547671780 0.576871340 0.689066780 0.435941510 0.660229820 0.422187870 0.600508930 0.438210940 0.290400760 0.680779470 0.554522540 0.408017080 0.562204760 0.638812360 0.140694220 0.597764380 0.493882200 0.113747710 0.419941890 0.586731020 0.140604780 0.424444040 0.388124550 0.387330610 0.310672320 0.430723920 0.249222270 0.251266250 0.518061360 0.374733080 0.313615480 0.632109460 0.398883660 0.622548710 0.365972380 0.739025970 0.571884040 0.350416860 0.755062080 0.369529490 0.358951050 0.901488220 0.570419430 0.467849280 0.915105560 0.472098460 0.643853090 0.847950510 0.655084610 0.639194260 0.605705930 0.501448260 0.678499110 0.745647370 0.446768850 0.762521350 0.664875110 0.316106650 0.645310260 0.576232910 0.372530050 0.384455920 0.553483430 0.503567000 0.426459320 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) 0.28013331 0.46658145 0.52091243 0.75355936 0.48646696 0.54975618 0.60145898 0.44410402 0.41667301 0.34897801 0.58131345 0.54127972 0.16498685 0.47722727 0.49672509 0.32515154 0.33141547 0.52578277 0.71398554 0.46906338 0.41352898 0.85671444 0.54767178 0.57687134 0.68906678 0.43594151 0.66022982 0.42218787 0.60050893 0.43821094 0.29040076 0.68077947 0.55452254 0.40801708 0.56220476 0.63881236 0.14069422 0.59776438 0.49388220 0.11374771 0.41994189 0.58673102 0.14060478 0.42444404 0.38812455 0.38733061 0.31067232 0.43072392 0.24922227 0.25126625 0.51806136 0.37473308 0.31361548 0.63210946 0.39888366 0.62254871 0.36597238 0.73902597 0.57188404 0.35041686 0.75506208 0.36952949 0.35895105 0.90148822 0.57041943 0.46784928 0.91510556 0.47209846 0.64385309 0.84795051 0.65508461 0.63919426 0.60570593 0.50144826 0.67849911 0.74564737 0.44676885 0.76252135 0.66487511 0.31610665 0.64531026 0.57623291 0.37253005 0.38445592 0.55348343 0.50356700 0.42645932 position of ions in cartesian coordinates (Angst): 4.20199965 5.59897740 6.25094916 11.30339040 5.83760352 6.59707416 9.02188470 5.32924824 5.00007612 5.23467015 6.97576140 6.49535664 2.47480275 5.72672724 5.96070108 4.87727310 3.97698564 6.30939324 10.70978310 5.62876056 4.96234776 12.85071660 6.57206136 6.92245608 10.33600170 5.23129812 7.92275784 6.33281805 7.20610716 5.25853128 4.35601140 8.16935364 6.65427048 6.12025620 6.74645712 7.66574832 2.11041330 7.17317256 5.92658640 1.70621565 5.03930268 7.04077224 2.10907170 5.09332848 4.65749460 5.80995915 3.72806784 5.16868704 3.73833405 3.01519500 6.21673632 5.62099620 3.76338576 7.58531352 5.98325490 7.47058452 4.39166856 11.08538955 6.86260848 4.20500232 11.32593120 4.43435388 4.30741260 13.52232330 6.84503316 5.61419136 13.72658340 5.66518152 7.72623708 12.71925765 7.86101532 7.67033112 9.08558895 6.01737912 8.14198932 11.18471055 5.36122620 9.15025620 9.97312665 3.79327980 7.74372312 8.64349365 4.47036060 4.61347104 8.30225145 6.04280400 5.11751184 -------------------------------------------------------------------------------------------------------- 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 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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 2434 Maximum index for augmentation-charges 4333 (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) : 0.4044605E+03 (-0.1590919E+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 = 1798.97364336 -Hartree energ DENC = -3312.61996539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53288571 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02000582 eigenvalues EBANDS = -342.07139572 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.46054368 eV energy without entropy = 404.48054950 energy(sigma->0) = 404.46721229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4175618E+03 (-0.3987440E+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 = 1798.97364336 -Hartree energ DENC = -3312.61996539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53288571 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00289944 eigenvalues EBANDS = -759.65610187 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13.10125721 eV energy without entropy = -13.10415665 energy(sigma->0) = -13.10222369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1271192E+03 (-0.1264701E+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 = 1798.97364336 -Hartree energ DENC = -3312.61996539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53288571 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01472133 eigenvalues EBANDS = -886.78711690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.22045034 eV energy without entropy = -140.23517167 energy(sigma->0) = -140.22535745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8761275E+01 (-0.8741954E+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 = 1798.97364336 -Hartree energ DENC = -3312.61996539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53288571 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01926862 eigenvalues EBANDS = -895.55293910 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98172525 eV energy without entropy = -149.00099387 energy(sigma->0) = -148.98814813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2416130E+00 (-0.2414979E+00) number of electron 63.9999990 magnetization augmentation part 1.0280597 magnetization Broyden mixing: rms(total) = 0.24766E+01 rms(broyden)= 0.24754E+01 rms(prec ) = 0.27903E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3312.61996539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.53288571 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01957467 eigenvalues EBANDS = -895.79485817 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.22333828 eV energy without entropy = -149.24291295 energy(sigma->0) = -149.22986317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1237115E+02 (-0.3729602E+01) number of electron 63.9999989 magnetization augmentation part 0.5838919 magnetization Broyden mixing: rms(total) = 0.13072E+01 rms(broyden)= 0.13070E+01 rms(prec ) = 0.13996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3426.01678109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37166232 PAW double counting = 3164.42878536 -3065.72749375 entropy T*S EENTRO = 0.02598987 eigenvalues EBANDS = -776.55398831 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.85219081 eV energy without entropy = -136.87818068 energy(sigma->0) = -136.86085410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1457446E+01 (-0.4730668E+00) number of electron 63.9999989 magnetization augmentation part 0.4623003 magnetization Broyden mixing: rms(total) = 0.60022E+00 rms(broyden)= 0.60002E+00 rms(prec ) = 0.66259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 1.2516 1.4032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3470.12885693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.12846536 PAW double counting = 5299.01412850 -5200.79512759 entropy T*S EENTRO = 0.02242126 eigenvalues EBANDS = -734.25541020 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.39474480 eV energy without entropy = -135.41716607 energy(sigma->0) = -135.40221856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6293219E+00 (-0.9295939E-01) number of electron 63.9999989 magnetization augmentation part 0.4933553 magnetization Broyden mixing: rms(total) = 0.20880E+00 rms(broyden)= 0.20878E+00 rms(prec ) = 0.24954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 2.2261 1.1141 1.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3490.82426263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.98973372 PAW double counting = 6193.75501812 -6095.73708157 entropy T*S EENTRO = 0.01955264 eigenvalues EBANDS = -714.58801802 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.76542293 eV energy without entropy = -134.78497558 energy(sigma->0) = -134.77194048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1563471E+00 (-0.2857609E-01) number of electron 63.9999990 magnetization augmentation part 0.4985968 magnetization Broyden mixing: rms(total) = 0.59493E-01 rms(broyden)= 0.59446E-01 rms(prec ) = 0.95360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.2097 1.1549 1.1549 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3512.28739806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48373261 PAW double counting = 6654.52004946 -6556.63932628 entropy T*S EENTRO = 0.01821930 eigenvalues EBANDS = -694.32398766 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60907583 eV energy without entropy = -134.62729514 energy(sigma->0) = -134.61514893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1984929E-01 (-0.4880271E-02) number of electron 63.9999990 magnetization augmentation part 0.4926937 magnetization Broyden mixing: rms(total) = 0.40305E-01 rms(broyden)= 0.40287E-01 rms(prec ) = 0.68664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.0040 2.0040 0.9584 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3519.36196810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75720374 PAW double counting = 6652.28213277 -6554.39396964 entropy T*S EENTRO = 0.01765379 eigenvalues EBANDS = -687.50991390 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58922655 eV energy without entropy = -134.60688033 energy(sigma->0) = -134.59511114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.9448258E-02 (-0.9756055E-03) number of electron 63.9999990 magnetization augmentation part 0.4921292 magnetization Broyden mixing: rms(total) = 0.17024E-01 rms(broyden)= 0.17019E-01 rms(prec ) = 0.42892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.4913 2.4913 1.0047 1.0047 1.1263 1.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3524.91517737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.90406861 PAW double counting = 6613.68996316 -6515.76813053 entropy T*S EENTRO = 0.01882470 eigenvalues EBANDS = -682.12896167 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57977829 eV energy without entropy = -134.59860299 energy(sigma->0) = -134.58605319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5453988E-02 (-0.7729544E-03) number of electron 63.9999990 magnetization augmentation part 0.4920658 magnetization Broyden mixing: rms(total) = 0.12836E-01 rms(broyden)= 0.12835E-01 rms(prec ) = 0.27877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 2.9964 2.5673 0.9560 1.2176 1.2176 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3531.41616489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10758535 PAW double counting = 6601.11841702 -6503.17907026 entropy T*S EENTRO = 0.01873013 eigenvalues EBANDS = -675.84345644 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57432430 eV energy without entropy = -134.59305443 energy(sigma->0) = -134.58056768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.4552674E-02 (-0.6445062E-03) number of electron 63.9999990 magnetization augmentation part 0.4915099 magnetization Broyden mixing: rms(total) = 0.10427E-01 rms(broyden)= 0.10422E-01 rms(prec ) = 0.17503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6865 3.6280 2.3105 2.3105 0.9594 1.0757 1.0757 1.0662 1.0662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3535.64470750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16390194 PAW double counting = 6575.61512346 -6477.66276054 entropy T*S EENTRO = 0.01787803 eigenvalues EBANDS = -671.68794716 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57887697 eV energy without entropy = -134.59675500 energy(sigma->0) = -134.58483632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6292472E-02 (-0.2323808E-03) number of electron 63.9999990 magnetization augmentation part 0.4921897 magnetization Broyden mixing: rms(total) = 0.51606E-02 rms(broyden)= 0.51578E-02 rms(prec ) = 0.91823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8345 5.0255 2.6391 2.2508 1.2374 1.2374 0.9827 0.9827 1.0773 1.0773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3537.89204905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19993402 PAW double counting = 6581.51050704 -6483.55882537 entropy T*S EENTRO = 0.01834399 eigenvalues EBANDS = -669.48271487 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58516945 eV energy without entropy = -134.60351344 energy(sigma->0) = -134.59128411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4587117E-02 (-0.1239198E-03) number of electron 63.9999990 magnetization augmentation part 0.4925550 magnetization Broyden mixing: rms(total) = 0.47410E-02 rms(broyden)= 0.47384E-02 rms(prec ) = 0.70457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 5.4852 2.5785 2.2825 1.2075 1.2075 0.9891 1.0099 1.0099 1.0198 1.0198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3538.71782072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19325659 PAW double counting = 6577.67645598 -6479.72436378 entropy T*S EENTRO = 0.01864097 eigenvalues EBANDS = -668.65556039 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58975656 eV energy without entropy = -134.60839753 energy(sigma->0) = -134.59597022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3184391E-02 (-0.2976908E-04) number of electron 63.9999990 magnetization augmentation part 0.4923556 magnetization Broyden mixing: rms(total) = 0.24818E-02 rms(broyden)= 0.24811E-02 rms(prec ) = 0.44735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9499 6.5097 3.0020 2.2912 2.1054 1.2654 1.2654 1.0566 1.0566 1.0654 0.9156 0.9156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3538.82724548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18634741 PAW double counting = 6581.86922256 -6483.91750924 entropy T*S EENTRO = 0.01841667 eigenvalues EBANDS = -668.54180766 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59294095 eV energy without entropy = -134.61135763 energy(sigma->0) = -134.59907984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4143281E-02 (-0.5601924E-04) number of electron 63.9999990 magnetization augmentation part 0.4921545 magnetization Broyden mixing: rms(total) = 0.18903E-02 rms(broyden)= 0.18894E-02 rms(prec ) = 0.27543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9790 7.1715 3.4680 2.3549 2.3549 1.0138 1.0138 1.1804 1.1804 1.0514 0.9340 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3538.98776993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17480958 PAW double counting = 6585.95897238 -6488.00807385 entropy T*S EENTRO = 0.01832745 eigenvalues EBANDS = -668.37298467 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59708423 eV energy without entropy = -134.61541168 energy(sigma->0) = -134.60319338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1030592E-02 (-0.6930844E-05) number of electron 63.9999990 magnetization augmentation part 0.4919746 magnetization Broyden mixing: rms(total) = 0.16627E-02 rms(broyden)= 0.16625E-02 rms(prec ) = 0.22186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0109 7.7018 3.4894 2.3589 2.3589 1.0775 1.0775 1.3936 1.3936 1.2361 1.2361 0.9475 0.9475 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.06325074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17479879 PAW double counting = 6585.74634286 -6487.79608892 entropy T*S EENTRO = 0.01839642 eigenvalues EBANDS = -668.29794803 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59811483 eV energy without entropy = -134.61651125 energy(sigma->0) = -134.60424697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.8844201E-03 (-0.1210221E-04) number of electron 63.9999990 magnetization augmentation part 0.4920269 magnetization Broyden mixing: rms(total) = 0.12069E-02 rms(broyden)= 0.12059E-02 rms(prec ) = 0.15264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0519 8.0268 4.1683 2.5461 2.5461 1.9133 1.0497 1.0497 1.1915 1.1915 1.2116 0.9383 0.9383 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.07621482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17423932 PAW double counting = 6582.33770702 -6484.38704037 entropy T*S EENTRO = 0.01849381 eigenvalues EBANDS = -668.28581901 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59899925 eV energy without entropy = -134.61749306 energy(sigma->0) = -134.60516385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.3353144E-03 (-0.2494938E-05) number of electron 63.9999990 magnetization augmentation part 0.4921175 magnetization Broyden mixing: rms(total) = 0.98741E-03 rms(broyden)= 0.98724E-03 rms(prec ) = 0.11517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0428 8.1183 4.7250 2.7599 2.4106 2.0255 1.1097 1.1097 1.2292 1.2292 1.1043 1.1043 0.9917 0.9457 0.9457 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.06667625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17342924 PAW double counting = 6582.00174233 -6484.05070568 entropy T*S EENTRO = 0.01845071 eigenvalues EBANDS = -668.29520970 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59933456 eV energy without entropy = -134.61778527 energy(sigma->0) = -134.60548480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.8784444E-04 (-0.1403862E-05) number of electron 63.9999990 magnetization augmentation part 0.4921616 magnetization Broyden mixing: rms(total) = 0.47319E-03 rms(broyden)= 0.47271E-03 rms(prec ) = 0.57421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0414 8.2949 5.0822 2.8138 2.3934 1.8242 1.3999 1.3999 1.1210 1.1210 1.0863 1.0863 0.9290 0.9862 0.9862 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.07121979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17361769 PAW double counting = 6582.27016255 -6484.31898042 entropy T*S EENTRO = 0.01841949 eigenvalues EBANDS = -668.29105671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59942240 eV energy without entropy = -134.61784189 energy(sigma->0) = -134.60556223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7010383E-04 (-0.5578065E-06) number of electron 63.9999990 magnetization augmentation part 0.4921075 magnetization Broyden mixing: rms(total) = 0.20107E-03 rms(broyden)= 0.20085E-03 rms(prec ) = 0.27749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0803 8.6901 5.6227 3.0346 2.4865 1.9256 1.9256 1.1279 1.1279 1.0735 1.0735 1.1849 1.1849 1.0845 1.0845 0.9606 0.8892 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.08049820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17395083 PAW double counting = 6582.83343980 -6484.88242086 entropy T*S EENTRO = 0.01840431 eigenvalues EBANDS = -668.28200318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59949251 eV energy without entropy = -134.61789682 energy(sigma->0) = -134.60562728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4198915E-04 (-0.3377335E-06) number of electron 63.9999990 magnetization augmentation part 0.4920609 magnetization Broyden mixing: rms(total) = 0.25262E-03 rms(broyden)= 0.25254E-03 rms(prec ) = 0.29221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0531 8.6735 5.8254 3.1089 2.5501 2.1795 1.2143 1.2143 1.4077 1.4077 1.1022 1.1022 1.2087 1.2087 0.9609 0.9609 0.9150 0.9580 0.9580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.08671148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17409518 PAW double counting = 6582.84789829 -6484.89690798 entropy T*S EENTRO = 0.01840934 eigenvalues EBANDS = -668.27595264 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59953450 eV energy without entropy = -134.61794384 energy(sigma->0) = -134.60567094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1116374E-04 (-0.9630742E-07) number of electron 63.9999990 magnetization augmentation part 0.4920734 magnetization Broyden mixing: rms(total) = 0.12432E-03 rms(broyden)= 0.12428E-03 rms(prec ) = 0.14892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1191 8.8333 6.3335 3.3327 2.7559 2.4340 1.7974 1.4953 1.4953 1.1412 1.1412 1.1355 1.1355 1.1870 1.1870 1.2167 0.9278 0.9278 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.07978975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17372994 PAW double counting = 6582.64068064 -6484.68959057 entropy T*S EENTRO = 0.01841994 eigenvalues EBANDS = -668.28263065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59954566 eV energy without entropy = -134.61796560 energy(sigma->0) = -134.60568564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 305 total energy-change (2. order) :-0.1610234E-04 (-0.2174430E-06) number of electron 63.9999990 magnetization augmentation part 0.4921185 magnetization Broyden mixing: rms(total) = 0.20006E-03 rms(broyden)= 0.19999E-03 rms(prec ) = 0.22467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0909 9.1039 6.4148 3.8193 2.7766 2.3711 1.6676 1.1417 1.1417 1.4823 1.4823 1.1201 1.1201 1.1979 1.1979 1.1634 0.9129 0.9553 0.9553 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.07879799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17353464 PAW double counting = 6582.70284099 -6484.75173553 entropy T*S EENTRO = 0.01842524 eigenvalues EBANDS = -668.28346391 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59956176 eV energy without entropy = -134.61798701 energy(sigma->0) = -134.60570351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1470184E-05 (-0.4121392E-07) number of electron 63.9999990 magnetization augmentation part 0.4921185 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1798.97364336 -Hartree energ DENC = -3539.08299419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17373096 PAW double counting = 6582.77247850 -6484.82145139 entropy T*S EENTRO = 0.01842387 eigenvalues EBANDS = -668.27938578 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59956323 eV energy without entropy = -134.61798711 energy(sigma->0) = -134.60570452 -------------------------------------------------------------------------------------------------------- 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 -72.4285 2 -71.8753 3 -72.0456 4 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0.64775 0.35433 augment -20.35104 -20.06253 -20.89869 0.07698 0.22811 -0.27470 Kinetic 772.62325 789.78063 792.16967 -5.11471 -1.19255 -5.21415 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.5138605 -3.3086831 -3.2337612 0.1212203 -0.0195454 0.0423444 in kB -2.6064017 -2.4542116 -2.3986384 0.0899150 -0.0144978 0.0314089 external PRESSURE = -2.4864172 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 ----------------------------------------------------------------------------------------------- 0.589E+02 0.238E+02 -.186E+02 -.589E+02 -.224E+02 0.189E+02 0.396E-01 -.133E+01 -.289E+00 -.140E-03 0.565E-05 0.381E-04 -.549E+02 -.958E+01 -.280E+02 0.541E+02 0.100E+02 0.267E+02 0.784E+00 -.448E+00 0.125E+01 0.158E-03 0.580E-05 0.659E-04 0.253E+02 0.429E+02 0.665E+02 -.192E+02 -.426E+02 -.600E+02 -.612E+01 -.268E+00 -.657E+01 0.740E-05 -.173E-04 -.175E-03 0.296E+02 -.952E+02 -.101E+03 -.302E+02 0.963E+02 0.103E+03 0.674E+00 -.109E+01 -.252E+01 -.499E-03 0.145E-04 0.443E-03 0.119E+03 -.352E+01 0.200E+02 -.122E+03 0.395E+01 -.204E+02 0.249E+01 -.410E+00 0.398E+00 -.897E-04 0.175E-04 0.158E-04 -.107E+02 0.139E+03 -.138E+02 0.113E+02 -.141E+03 0.141E+02 -.582E+00 0.211E+01 -.233E+00 -.675E-04 -.101E-03 0.337E-04 -.717E+02 0.145E+01 0.120E+03 0.715E+02 -.184E+01 -.122E+03 0.254E+00 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----------------------------------------------------------------------------------- 4.20200 5.59898 6.25095 -0.001450 -0.009363 -0.001826 11.30339 5.83760 6.59707 -0.003951 0.001304 -0.010854 9.02188 5.32925 5.00008 -0.024546 0.018798 0.002731 5.23467 6.97576 6.49536 0.011867 -0.007635 -0.018419 2.47480 5.72673 5.96070 0.001052 0.012825 0.006220 4.87727 3.97699 6.30939 -0.002300 -0.001253 -0.002522 10.70978 5.62876 4.96235 0.003386 0.011793 0.002648 12.85072 6.57206 6.92246 0.002929 -0.001829 0.002022 10.33600 5.23130 7.92276 -0.005138 -0.004362 0.005044 6.33282 7.20611 5.25853 -0.003824 -0.012004 0.012720 4.35601 8.16935 6.65427 0.006123 0.005032 -0.001668 6.12026 6.74646 7.66575 0.013374 -0.006369 0.016214 2.11041 7.17317 5.92659 0.004724 -0.003968 -0.005642 1.70622 5.03930 7.04077 -0.000678 0.006330 -0.001949 2.10907 5.09333 4.65749 0.001817 -0.002039 -0.005177 5.80996 3.72807 5.16869 -0.002495 -0.001877 -0.002222 3.73833 3.01520 6.21674 0.000506 0.000207 0.004449 5.62100 3.76339 7.58531 0.006645 0.001139 0.001184 5.98325 7.47058 4.39167 0.013690 -0.003434 0.004404 11.08539 6.86261 4.20500 -0.001132 -0.000943 0.002155 11.32593 4.43435 4.30741 -0.005719 -0.005243 -0.002066 13.52232 6.84503 5.61419 -0.001970 0.002050 -0.002818 13.72658 5.66518 7.72624 -0.005124 0.000680 -0.005531 12.71926 7.86102 7.67033 -0.001765 -0.001720 -0.000473 9.08559 6.01738 8.14199 -0.001908 -0.000811 -0.002425 11.18471 5.36123 9.15026 -0.002411 0.002317 0.001435 9.97313 3.79328 7.74372 0.000469 0.001857 0.001349 8.64349 4.47036 4.61347 -0.008960 0.003340 0.001946 8.30225 6.04280 5.11751 0.006789 -0.004824 -0.000929 ----------------------------------------------------------------------------------- total drift: 0.022375 0.003628 -0.003191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5995632340 eV energy without entropy= -134.6179871069 energy(sigma->0) = -134.60570452 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.194 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.957 2.251 0.013 3.220 4 0.681 0.970 0.260 1.911 5 0.693 0.988 0.166 1.847 6 0.693 0.992 0.164 1.849 7 0.678 0.982 0.241 1.901 8 0.690 0.992 0.170 1.852 9 0.690 0.987 0.169 1.846 10 1.246 2.941 0.010 4.197 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 0.150 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 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 11.15 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411356. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3189. 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): 150.874 User time (sec): 149.694 System time (sec): 1.180 Elapsed time (sec): 151.082 Maximum memory used (kb): 1206984. Average memory used (kb): N/A Minor page faults: 164743 Major page faults: 0 Voluntary context switches: 2904