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 22:36:12 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 0.308 0.446 0.518- 4 1.73 5 1.76 6 1.76 2 0.728 0.506 0.552- 8 1.74 9 1.75 7 1.75 3 0.579 0.460 0.419- 28 1.01 29 1.03 7 1.70 4 0.374 0.562 0.541- 11 1.48 12 1.49 10 1.66 1 1.73 5 0.192 0.456 0.494- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.353 0.311 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.690 0.487 0.415- 21 1.49 20 1.50 3 1.70 2 1.75 8 0.831 0.567 0.579- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.663 0.455 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.444 0.588 0.436- 19 0.97 4 1.66 11 0.316 0.661 0.554- 4 1.48 12 0.435 0.542 0.636- 4 1.49 13 0.169 0.577 0.491- 5 1.49 14 0.141 0.399 0.584- 5 1.49 15 0.168 0.404 0.385- 5 1.49 16 0.415 0.290 0.428- 6 1.49 17 0.277 0.231 0.515- 6 1.49 18 0.403 0.293 0.630- 6 1.49 19 0.424 0.603 0.361- 10 0.97 20 0.713 0.591 0.353- 7 1.50 21 0.731 0.388 0.361- 7 1.49 22 0.876 0.590 0.470- 8 1.50 23 0.889 0.491 0.646- 8 1.50 24 0.822 0.674 0.642- 8 1.50 25 0.580 0.521 0.681- 9 1.49 26 0.720 0.466 0.765- 9 1.50 27 0.639 0.335 0.648- 9 1.49 28 0.552 0.389 0.386- 3 1.01 29 0.531 0.520 0.429- 3 1.03 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) 0.307699290 0.445768980 0.518448150 0.728063270 0.505685390 0.552188560 0.578594440 0.459571950 0.419105780 0.374269710 0.561659980 0.540529260 0.192432630 0.456361930 0.494173660 0.352983050 0.310543470 0.523546130 0.689744740 0.486889910 0.415375510 0.830960870 0.567024350 0.579318870 0.663447050 0.455084790 0.662224000 0.444313900 0.588313830 0.436287550 0.316448560 0.661044670 0.553687540 0.435495410 0.541891220 0.635746830 0.168567290 0.576986290 0.491473810 0.141489450 0.399172060 0.584405630 0.168393550 0.403729040 0.385429000 0.414995670 0.290088320 0.428241630 0.276947350 0.230557370 0.515481230 0.402619630 0.292967190 0.629768090 0.424074200 0.603398070 0.361300570 0.713212590 0.590971160 0.352753490 0.731252680 0.388208910 0.360651540 0.875570630 0.589724110 0.470187220 0.889368680 0.491432090 0.646306490 0.822095040 0.674490640 0.641595650 0.580092920 0.520610120 0.680991980 0.719712240 0.465997280 0.764867110 0.638831760 0.335307930 0.647697200 0.551932460 0.389386760 0.385914260 0.530824860 0.520100530 0.428723790 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) 0.30769929 0.44576898 0.51844815 0.72806327 0.50568539 0.55218856 0.57859444 0.45957195 0.41910578 0.37426971 0.56165998 0.54052926 0.19243263 0.45636193 0.49417366 0.35298305 0.31054347 0.52354613 0.68974474 0.48688991 0.41537551 0.83096087 0.56702435 0.57931887 0.66344705 0.45508479 0.66222400 0.44431390 0.58831383 0.43628755 0.31644856 0.66104467 0.55368754 0.43549541 0.54189122 0.63574683 0.16856729 0.57698629 0.49147381 0.14148945 0.39917206 0.58440563 0.16839355 0.40372904 0.38542900 0.41499567 0.29008832 0.42824163 0.27694735 0.23055737 0.51548123 0.40261963 0.29296719 0.62976809 0.42407420 0.60339807 0.36130057 0.71321259 0.59097116 0.35275349 0.73125268 0.38820891 0.36065154 0.87557063 0.58972411 0.47018722 0.88936868 0.49143209 0.64630649 0.82209504 0.67449064 0.64159565 0.58009292 0.52061012 0.68099198 0.71971224 0.46599728 0.76486711 0.63883176 0.33530793 0.64769720 0.55193246 0.38938676 0.38591426 0.53082486 0.52010053 0.42872379 position of ions in cartesian coordinates (Angst): 4.61548935 5.34922776 6.22137780 10.92094905 6.06822468 6.62626272 8.67891660 5.51486340 5.02926936 5.61404565 6.73991976 6.48635112 2.88648945 5.47634316 5.93008392 5.29474575 3.72652164 6.28255356 10.34617110 5.84267892 4.98450612 12.46441305 6.80429220 6.95182644 9.95170575 5.46101748 7.94668800 6.66470850 7.05976596 5.23545060 4.74672840 7.93253604 6.64425048 6.53243115 6.50269464 7.62896196 2.52850935 6.92383548 5.89768572 2.12234175 4.79006472 7.01286756 2.52590325 4.84474848 4.62514800 6.22493505 3.48105984 5.13889956 4.15421025 2.76668844 6.18577476 6.03929445 3.51560628 7.55721708 6.36111300 7.24077684 4.33560684 10.69818885 7.09165392 4.23304188 10.96879020 4.65850692 4.32781848 13.13355945 7.07668932 5.64224664 13.34053020 5.89718508 7.75567788 12.33142560 8.09388768 7.69914780 8.70139380 6.24732144 8.17190376 10.79568360 5.59196736 9.17840532 9.58247640 4.02369516 7.77236640 8.27898690 4.67264112 4.63097112 7.96237290 6.24120636 5.14468548 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2424 Maximum index for augmentation-charges 4336 (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) : 0.4097032E+03 (-0.1590851E+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 = 2032.16427377 -Hartree energ DENC = -3541.68670882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.14743606 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02637620 eigenvalues EBANDS = -341.56082255 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 409.70318380 eV energy without entropy = 409.72956000 energy(sigma->0) = 409.71197587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4199333E+03 (-0.4011587E+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 = 2032.16427377 -Hartree energ DENC = -3541.68670882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.14743606 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00785547 eigenvalues EBANDS = -761.52836138 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.23012336 eV energy without entropy = -10.23797883 energy(sigma->0) = -10.23274185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1304458E+03 (-0.1298155E+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 = 2032.16427377 -Hartree energ DENC = -3541.68670882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.14743606 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01021951 eigenvalues EBANDS = -891.97652994 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.67592788 eV energy without entropy = -140.68614739 energy(sigma->0) = -140.67933438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8152280E+01 (-0.8137312E+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 = 2032.16427377 -Hartree energ DENC = -3541.68670882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.14743606 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01651605 eigenvalues EBANDS = -900.13510667 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.82820807 eV energy without entropy = -148.84472412 energy(sigma->0) = -148.83371342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2015353E+00 (-0.2014204E+00) number of electron 63.9999933 magnetization augmentation part 1.0345947 magnetization Broyden mixing: rms(total) = 0.24852E+01 rms(broyden)= 0.24841E+01 rms(prec ) = 0.27993E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3541.68670882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.14743606 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01664733 eigenvalues EBANDS = -900.33677329 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.02974341 eV energy without entropy = -149.04639074 energy(sigma->0) = -149.03529252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1244731E+02 (-0.3640909E+01) number of electron 63.9999940 magnetization augmentation part 0.6012884 magnetization Broyden mixing: rms(total) = 0.13211E+01 rms(broyden)= 0.13209E+01 rms(prec ) = 0.14145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 1.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3654.80426186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.89303924 PAW double counting = 3178.89229797 -3080.20273177 entropy T*S EENTRO = 0.01687732 eigenvalues EBANDS = -781.18792150 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.58243540 eV energy without entropy = -136.59931272 energy(sigma->0) = -136.58806117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1513642E+01 (-0.4836554E+00) number of electron 63.9999941 magnetization augmentation part 0.4716002 magnetization Broyden mixing: rms(total) = 0.59730E+00 rms(broyden)= 0.59708E+00 rms(prec ) = 0.66019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 1.3200 1.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3700.88424341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.72989221 PAW double counting = 5390.34739422 -5292.17655462 entropy T*S EENTRO = 0.01357533 eigenvalues EBANDS = -736.90912202 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.06879308 eV energy without entropy = -135.08236841 energy(sigma->0) = -135.07331819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6249480E+00 (-0.8801950E-01) number of electron 63.9999940 magnetization augmentation part 0.4997479 magnetization Broyden mixing: rms(total) = 0.21243E+00 rms(broyden)= 0.21241E+00 rms(prec ) = 0.25527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 2.2179 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3721.17845825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.50341722 PAW double counting = 6255.90555500 -6157.92934734 entropy T*S EENTRO = 0.01570241 eigenvalues EBANDS = -717.57097926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.44384503 eV energy without entropy = -134.45954744 energy(sigma->0) = -134.44907917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1740519E+00 (-0.2795244E-01) number of electron 63.9999940 magnetization augmentation part 0.5069871 magnetization Broyden mixing: rms(total) = 0.57680E-01 rms(broyden)= 0.57632E-01 rms(prec ) = 0.95746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.2248 1.0699 1.2183 1.2183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3743.58994041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.02778415 PAW double counting = 6709.85111590 -6612.01362949 entropy T*S EENTRO = 0.01716572 eigenvalues EBANDS = -696.37255418 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.26979310 eV energy without entropy = -134.28695882 energy(sigma->0) = -134.27551501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2479207E-01 (-0.6923985E-02) number of electron 63.9999940 magnetization augmentation part 0.4996453 magnetization Broyden mixing: rms(total) = 0.40448E-01 rms(broyden)= 0.40429E-01 rms(prec ) = 0.67267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.2190 2.2190 0.9500 1.1763 1.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3752.97602201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38633027 PAW double counting = 6714.06579325 -6616.22161727 entropy T*S EENTRO = 0.01777154 eigenvalues EBANDS = -687.32752202 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24500104 eV energy without entropy = -134.26277257 energy(sigma->0) = -134.25092488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.9053037E-02 (-0.1224141E-02) number of electron 63.9999940 magnetization augmentation part 0.5006484 magnetization Broyden mixing: rms(total) = 0.17274E-01 rms(broyden)= 0.17270E-01 rms(prec ) = 0.40443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 2.4239 2.4239 0.9983 0.9983 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3758.05163905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48225389 PAW double counting = 6662.54273282 -6564.65896118 entropy T*S EENTRO = 0.01722549 eigenvalues EBANDS = -682.37782517 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23594800 eV energy without entropy = -134.25317349 energy(sigma->0) = -134.24168983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3465944E-02 (-0.6943105E-03) number of electron 63.9999940 magnetization augmentation part 0.5013499 magnetization Broyden mixing: rms(total) = 0.13885E-01 rms(broyden)= 0.13883E-01 rms(prec ) = 0.29066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5952 2.9570 2.5970 0.9545 1.1790 1.1790 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3762.94515709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.63836822 PAW double counting = 6666.60423095 -6568.71143792 entropy T*S EENTRO = 0.01732873 eigenvalues EBANDS = -677.64608015 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23248206 eV energy without entropy = -134.24981079 energy(sigma->0) = -134.23825830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.3089664E-02 (-0.5192949E-03) number of electron 63.9999940 magnetization augmentation part 0.5006200 magnetization Broyden mixing: rms(total) = 0.99466E-02 rms(broyden)= 0.99434E-02 rms(prec ) = 0.17988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7132 3.8561 2.3683 2.2696 1.1343 1.1343 0.9619 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3767.02207992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.69853572 PAW double counting = 6641.90026079 -6543.99155136 entropy T*S EENTRO = 0.01779578 eigenvalues EBANDS = -673.64879793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.23557172 eV energy without entropy = -134.25336750 energy(sigma->0) = -134.24150365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6919329E-02 (-0.3231686E-03) number of electron 63.9999940 magnetization augmentation part 0.5004855 magnetization Broyden mixing: rms(total) = 0.85306E-02 rms(broyden)= 0.85260E-02 rms(prec ) = 0.12358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7062 4.3567 2.3894 2.3894 1.1945 1.1945 0.9248 0.9248 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3769.77399393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.74953887 PAW double counting = 6647.48073303 -6549.57156270 entropy T*S EENTRO = 0.01782933 eigenvalues EBANDS = -670.95530086 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24249105 eV energy without entropy = -134.26032038 energy(sigma->0) = -134.24843416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4971345E-02 (-0.1739618E-03) number of electron 63.9999940 magnetization augmentation part 0.5015317 magnetization Broyden mixing: rms(total) = 0.44924E-02 rms(broyden)= 0.44879E-02 rms(prec ) = 0.72752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 4.8460 2.3618 2.3618 1.0860 1.0860 1.2349 1.2349 1.0811 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.32904740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.73810431 PAW double counting = 6643.68101767 -6545.77405645 entropy T*S EENTRO = 0.01761408 eigenvalues EBANDS = -670.39135981 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.24746239 eV energy without entropy = -134.26507647 energy(sigma->0) = -134.25333375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3777440E-02 (-0.6595036E-04) number of electron 63.9999940 magnetization augmentation part 0.5011752 magnetization Broyden mixing: rms(total) = 0.49012E-02 rms(broyden)= 0.48992E-02 rms(prec ) = 0.66183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7759 5.6310 2.7083 2.3744 1.4877 1.2131 1.2131 1.0392 1.0392 1.0143 1.0143 0.7999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.62651546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.73214228 PAW double counting = 6647.64859501 -6549.74332461 entropy T*S EENTRO = 0.01767273 eigenvalues EBANDS = -670.09007499 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25123983 eV energy without entropy = -134.26891256 energy(sigma->0) = -134.25713074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2077242E-02 (-0.1302580E-04) number of electron 63.9999940 magnetization augmentation part 0.5013517 magnetization Broyden mixing: rms(total) = 0.35802E-02 rms(broyden)= 0.35800E-02 rms(prec ) = 0.48985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 6.6081 3.0594 2.3114 1.7350 1.7350 1.0913 1.0913 1.1970 1.1970 0.8992 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.73699536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72360885 PAW double counting = 6647.85651258 -6549.95055415 entropy T*S EENTRO = 0.01769625 eigenvalues EBANDS = -669.97385045 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25331708 eV energy without entropy = -134.27101332 energy(sigma->0) = -134.25921582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2746295E-02 (-0.5749473E-04) number of electron 63.9999940 magnetization augmentation part 0.5011522 magnetization Broyden mixing: rms(total) = 0.22183E-02 rms(broyden)= 0.22162E-02 rms(prec ) = 0.29477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8704 6.9053 3.4563 2.2701 2.2701 1.1139 1.1139 1.2029 1.2029 1.1127 0.9521 0.8629 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.88598511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72026990 PAW double counting = 6649.65629354 -6551.74967245 entropy T*S EENTRO = 0.01775575 eigenvalues EBANDS = -669.82499019 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25606337 eV energy without entropy = -134.27381912 energy(sigma->0) = -134.26198195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6524916E-03 (-0.8993845E-05) number of electron 63.9999940 magnetization augmentation part 0.5012056 magnetization Broyden mixing: rms(total) = 0.12325E-02 rms(broyden)= 0.12314E-02 rms(prec ) = 0.17554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8798 7.4497 3.5033 2.3584 2.3584 1.1390 1.1390 1.3105 1.1127 1.1127 1.0151 1.0151 0.9821 0.9821 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.86289779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71645327 PAW double counting = 6649.30151058 -6551.39565541 entropy T*S EENTRO = 0.01774179 eigenvalues EBANDS = -669.84413349 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25671586 eV energy without entropy = -134.27445765 energy(sigma->0) = -134.26262979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5255909E-03 (-0.7194437E-05) number of electron 63.9999940 magnetization augmentation part 0.5010070 magnetization Broyden mixing: rms(total) = 0.11007E-02 rms(broyden)= 0.10999E-02 rms(prec ) = 0.14787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 7.6576 4.0437 2.5088 2.5088 1.5721 1.0790 1.0790 1.2029 1.2029 1.2025 0.9423 0.9423 0.9164 0.9164 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.90463886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71803423 PAW double counting = 6649.65726041 -6551.75177845 entropy T*S EENTRO = 0.01774973 eigenvalues EBANDS = -669.80413372 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25724145 eV energy without entropy = -134.27499119 energy(sigma->0) = -134.26315803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.4684206E-03 (-0.3330210E-05) number of electron 63.9999940 magnetization augmentation part 0.5009791 magnetization Broyden mixing: rms(total) = 0.65007E-03 rms(broyden)= 0.64981E-03 rms(prec ) = 0.83271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 8.2634 4.7773 2.7596 2.5172 2.0739 1.0632 1.0632 1.3871 1.1573 1.1573 1.0097 1.0097 0.9523 0.9523 0.9154 0.7701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.90680939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71775263 PAW double counting = 6649.03824082 -6551.13232780 entropy T*S EENTRO = 0.01774008 eigenvalues EBANDS = -669.80257142 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25770987 eV energy without entropy = -134.27544996 energy(sigma->0) = -134.26362323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1706789E-03 (-0.1481004E-05) number of electron 63.9999940 magnetization augmentation part 0.5010640 magnetization Broyden mixing: rms(total) = 0.36080E-03 rms(broyden)= 0.36053E-03 rms(prec ) = 0.46774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9939 8.4014 5.3495 2.8331 2.4205 1.8392 1.8392 1.0437 1.0437 1.0009 1.0009 1.1645 1.1645 1.0046 1.0046 0.9749 0.9749 0.8366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.90798703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71763942 PAW double counting = 6648.33759444 -6550.43138152 entropy T*S EENTRO = 0.01773778 eigenvalues EBANDS = -669.80174885 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25788055 eV energy without entropy = -134.27561833 energy(sigma->0) = -134.26379314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6095636E-04 (-0.5968448E-06) number of electron 63.9999940 magnetization augmentation part 0.5011214 magnetization Broyden mixing: rms(total) = 0.26659E-03 rms(broyden)= 0.26647E-03 rms(prec ) = 0.33604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0489 8.6456 5.7207 3.2567 2.5499 2.1818 2.1818 1.0484 1.0484 1.0238 1.0238 1.2889 1.1267 1.1267 1.0360 1.0360 0.8900 0.8900 0.8058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.90664430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71752308 PAW double counting = 6648.51266880 -6550.60650140 entropy T*S EENTRO = 0.01773454 eigenvalues EBANDS = -669.80298743 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25794151 eV energy without entropy = -134.27567604 energy(sigma->0) = -134.26385302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.4988668E-04 (-0.4583033E-06) number of electron 63.9999940 magnetization augmentation part 0.5011147 magnetization Broyden mixing: rms(total) = 0.20735E-03 rms(broyden)= 0.20728E-03 rms(prec ) = 0.24131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0589 8.9109 6.0831 3.4764 2.5621 2.2886 1.7866 1.7866 1.0489 1.0489 1.0146 1.0146 1.1505 1.1505 1.0984 1.0984 0.9404 0.9404 0.9288 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.91564772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71786390 PAW double counting = 6648.74793459 -6550.84180931 entropy T*S EENTRO = 0.01773688 eigenvalues EBANDS = -669.79433493 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25799139 eV energy without entropy = -134.27572828 energy(sigma->0) = -134.26390369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8294904E-05 (-0.1293888E-06) number of electron 63.9999940 magnetization augmentation part 0.5011147 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 2032.16427377 -Hartree energ DENC = -3770.92213100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71808660 PAW double counting = 6648.88086676 -6550.97478735 entropy T*S EENTRO = 0.01773931 eigenvalues EBANDS = -669.78803921 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.25799969 eV energy without entropy = -134.27573900 energy(sigma->0) = -134.26391279 -------------------------------------------------------------------------------------------------------- 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 -72.5636 2 -71.7198 3 -71.5621 4 -93.5000 5 -93.0968 6 -93.1826 7 -92.4181 8 -92.5110 9 -92.4610 10 -80.6854 11 -40.3292 12 -40.2920 13 -40.3121 14 -40.1761 15 -40.1861 16 -40.3140 17 -40.4131 18 -40.2961 19 -45.0166 20 -39.4277 21 -39.4084 22 -39.7727 23 -39.6664 24 -39.6479 25 -39.6087 26 -39.6300 27 -39.6282 28 -42.5356 29 -42.0054 E-fermi : -4.8189 XC(G=0): -1.8470 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1583 2.00000 2 -20.3234 2.00000 3 -19.9871 2.00000 4 -19.3219 2.00000 5 -14.0421 2.00000 6 -13.1641 2.00000 7 -12.5983 2.00000 8 -12.5344 2.00000 9 -12.4396 2.00000 10 -11.6185 2.00000 11 -11.0339 2.00000 12 -10.7632 2.00000 13 -9.5615 2.00000 14 -9.3276 2.00000 15 -9.2102 2.00000 16 -8.7771 2.00000 17 -8.6921 2.00000 18 -8.3912 2.00000 19 -8.2149 2.00000 20 -8.1100 2.00000 21 -7.8434 2.00000 22 -7.7074 2.00000 23 -7.5945 2.00000 24 -7.4876 2.00000 25 -7.2023 2.00000 26 -7.0367 2.00000 27 -6.9937 2.00000 28 -6.8609 2.00000 29 -6.7222 2.00000 30 -6.0020 2.00000 31 -5.1963 2.02266 32 -4.9780 1.97778 33 -0.6668 -0.00000 34 -0.4128 -0.00000 35 -0.1170 -0.00000 36 0.1400 -0.00000 37 0.2932 -0.00000 38 0.3958 -0.00000 39 0.5355 0.00000 40 0.5881 0.00000 41 0.7018 0.00000 42 0.7928 0.00000 43 0.9181 0.00000 44 0.9745 0.00000 45 1.0457 0.00000 46 1.1272 0.00000 47 1.2203 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -25.1581 2.00000 2 -20.3234 2.00000 3 -19.9871 2.00000 4 -19.3219 2.00000 5 -14.0420 2.00000 6 -13.1641 2.00000 7 -12.5983 2.00000 8 -12.5344 2.00000 9 -12.4395 2.00000 10 -11.6183 2.00000 11 -11.0338 2.00000 12 -10.7630 2.00000 13 -9.5613 2.00000 14 -9.3275 2.00000 15 -9.2101 2.00000 16 -8.7771 2.00000 17 -8.6920 2.00000 18 -8.3912 2.00000 19 -8.2147 2.00000 20 -8.1100 2.00000 21 -7.8434 2.00000 22 -7.7074 2.00000 23 -7.5944 2.00000 24 -7.4874 2.00000 25 -7.2022 2.00000 26 -7.0367 2.00000 27 -6.9936 2.00000 28 -6.8608 2.00000 29 -6.7221 2.00000 30 -6.0018 2.00000 31 -5.1959 2.02278 32 -4.9779 1.97754 33 -0.6755 -0.00000 34 -0.3460 -0.00000 35 -0.0706 -0.00000 36 0.1401 -0.00000 37 0.2286 -0.00000 38 0.4437 -0.00000 39 0.5043 0.00000 40 0.6681 0.00000 41 0.7776 0.00000 42 0.8073 0.00000 43 0.8344 0.00000 44 0.9442 0.00000 45 0.9554 0.00000 46 1.0459 0.00000 47 1.2272 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1582 2.00000 2 -20.3234 2.00000 3 -19.9870 2.00000 4 -19.3219 2.00000 5 -14.0419 2.00000 6 -13.1640 2.00000 7 -12.5982 2.00000 8 -12.5344 2.00000 9 -12.4395 2.00000 10 -11.6184 2.00000 11 -11.0338 2.00000 12 -10.7631 2.00000 13 -9.5614 2.00000 14 -9.3275 2.00000 15 -9.2102 2.00000 16 -8.7770 2.00000 17 -8.6920 2.00000 18 -8.3912 2.00000 19 -8.2148 2.00000 20 -8.1100 2.00000 21 -7.8433 2.00000 22 -7.7074 2.00000 23 -7.5944 2.00000 24 -7.4874 2.00000 25 -7.2021 2.00000 26 -7.0368 2.00000 27 -6.9937 2.00000 28 -6.8610 2.00000 29 -6.7220 2.00000 30 -6.0015 2.00000 31 -5.1958 2.02280 32 -4.9777 1.97686 33 -0.6750 -0.00000 34 -0.4183 -0.00000 35 -0.0111 -0.00000 36 0.1543 -0.00000 37 0.2852 -0.00000 38 0.4278 -0.00000 39 0.4879 -0.00000 40 0.5981 0.00000 41 0.6684 0.00000 42 0.7647 0.00000 43 0.8564 0.00000 44 1.0291 0.00000 45 1.0752 0.00000 46 1.0914 0.00000 47 1.1831 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -25.1581 2.00000 2 -20.3234 2.00000 3 -19.9870 2.00000 4 -19.3219 2.00000 5 -14.0419 2.00000 6 -13.1640 2.00000 7 -12.5982 2.00000 8 -12.5344 2.00000 9 -12.4395 2.00000 10 -11.6182 2.00000 11 -11.0337 2.00000 12 -10.7629 2.00000 13 -9.5612 2.00000 14 -9.3275 2.00000 15 -9.2101 2.00000 16 -8.7769 2.00000 17 -8.6919 2.00000 18 -8.3911 2.00000 19 -8.2146 2.00000 20 -8.1099 2.00000 21 -7.8433 2.00000 22 -7.7073 2.00000 23 -7.5944 2.00000 24 -7.4873 2.00000 25 -7.2021 2.00000 26 -7.0368 2.00000 27 -6.9937 2.00000 28 -6.8609 2.00000 29 -6.7219 2.00000 30 -6.0016 2.00000 31 -5.1956 2.02287 32 -4.9776 1.97670 33 -0.6823 -0.00000 34 -0.3639 -0.00000 35 0.0432 -0.00000 36 0.1559 -0.00000 37 0.2906 -0.00000 38 0.4367 -0.00000 39 0.4963 -0.00000 40 0.5912 0.00000 41 0.7152 0.00000 42 0.8319 0.00000 43 0.8570 0.00000 44 0.9455 0.00000 45 0.9594 0.00000 46 1.0327 0.00000 47 1.1010 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 13.816 16.588 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.588 19.917 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.165 -0.003 -0.001 -9.900 -0.004 -0.002 -0.000 -0.000 -0.003 -7.116 -0.008 -0.004 -9.823 -0.013 -0.000 -0.000 -0.001 -0.008 -7.164 -0.002 -0.013 -9.898 0.000 0.000 -9.900 -0.004 -0.002 -13.022 -0.007 -0.003 -0.000 -0.000 -0.004 -9.823 -0.013 -0.007 -12.903 -0.021 -0.000 -0.000 -0.002 -0.013 -9.898 -0.003 -0.021 -13.019 total augmentation occupancy for first ion, spin component: 1 7.514 -3.437 0.003 0.011 0.017 -0.003 -0.005 -0.006 -3.437 1.648 0.009 -0.005 -0.010 0.001 0.003 0.004 0.003 0.009 2.364 0.016 0.024 -0.434 -0.010 -0.006 0.011 -0.005 0.016 2.061 0.056 -0.010 -0.244 -0.033 0.017 -0.010 0.024 0.056 2.347 -0.006 -0.034 -0.428 -0.003 0.001 -0.434 -0.010 -0.006 0.087 0.003 0.002 -0.005 0.003 -0.010 -0.244 -0.034 0.003 0.034 0.010 -0.006 0.004 -0.006 -0.033 -0.428 0.002 0.010 0.085 ------------------------ 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 2162.25212 -52.23221 -77.85765 218.58081 -69.18799 43.69753 Hartree 2486.16548 662.75204 622.01165 133.03427 -55.46507 37.13698 E(xc) -230.50546 -231.32019 -231.29815 0.05380 0.00824 0.09886 Local -5288.73547 -1266.71072 -1195.33935 -346.52741 126.08514 -76.46800 n-local 108.77656 106.65395 104.44576 2.06066 0.50688 0.59900 augment -20.30618 -19.96258 -21.01116 -0.05756 0.17084 -0.28084 Kinetic 777.83193 793.36178 790.73768 -8.96814 -1.79946 -5.25580 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.9482721 -1.9886346 -2.8419312 -1.8235612 0.3185873 -0.4722761 in kB 0.7033797 -1.4750673 -2.1079990 -1.3526242 0.2363117 -0.3503102 external PRESSURE = -0.9598955 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 ----------------------------------------------------------------------------------------------- 0.804E+02 0.312E+02 -.195E+02 -.805E+02 -.304E+02 0.196E+02 0.161E-01 -.894E+00 -.913E-01 -.342E-03 -.140E-04 -.606E-04 -.765E+02 -.128E+02 -.313E+02 0.754E+02 0.134E+02 0.298E+02 0.109E+01 -.600E+00 0.144E+01 0.438E-03 0.478E-05 0.176E-03 -.196E+02 0.634E+02 0.781E+02 0.238E+02 -.618E+02 -.709E+02 -.370E+01 -.206E+01 -.731E+01 -.218E-03 -.322E-03 -.492E-03 0.525E+02 -.932E+02 -.109E+03 -.536E+02 0.944E+02 0.112E+03 0.855E+00 -.112E+01 -.274E+01 0.692E-04 0.256E-03 -.206E-03 0.137E+03 -.104E+01 0.188E+02 -.140E+03 0.152E+01 -.192E+02 0.250E+01 -.482E+00 0.409E+00 -.352E-03 0.310E-04 0.131E-04 0.124E+01 0.147E+03 -.151E+02 -.628E+00 -.149E+03 0.154E+02 -.617E+00 0.224E+01 -.289E+00 -.773E-04 -.222E-03 0.186E-04 -.960E+02 -.832E-01 0.123E+03 0.947E+02 -.980E+00 -.125E+03 0.150E+01 0.978E+00 0.223E+01 0.327E-03 0.304E-06 -.618E-03 -.124E+03 -.615E+02 -.333E+02 0.125E+03 0.620E+02 0.333E+02 -.162E+01 -.558E+00 -.126E-01 0.714E-03 0.224E-03 0.160E-03 0.139E+02 0.471E+02 -.134E+03 -.144E+02 -.477E+02 0.136E+03 0.495E+00 0.576E+00 -.234E+01 -.891E-04 -.109E-03 0.653E-03 -.578E+01 -.158E+03 0.833E+02 0.349E+02 0.159E+03 -.685E+02 -.297E+02 0.434E-01 -.149E+02 -.146E-03 0.207E-03 -.323E-04 0.270E+02 -.471E+02 -.150E+02 -.290E+02 0.497E+02 0.154E+02 0.183E+01 -.259E+01 -.333E+00 -.405E-04 0.417E-04 0.132E-04 -.942E+01 -.795E+01 -.494E+02 0.114E+02 0.747E+01 0.518E+02 -.200E+01 0.510E+00 -.249E+01 -.798E-05 0.345E-04 0.334E-04 0.268E+02 -.353E+02 0.353E+01 -.276E+02 0.383E+02 -.360E+01 0.779E+00 -.300E+01 0.613E-01 -.734E-04 0.475E-05 0.131E-04 0.306E+02 0.170E+02 -.261E+02 -.322E+02 -.185E+02 0.283E+02 0.160E+01 0.142E+01 -.224E+01 -.553E-04 0.229E-04 -.807E-05 0.243E+02 0.156E+02 0.362E+02 -.251E+02 -.169E+02 -.389E+02 0.766E+00 0.129E+01 0.268E+01 -.541E-04 0.278E-05 0.369E-04 -.112E+02 0.327E+02 0.290E+02 0.131E+02 -.332E+02 -.314E+02 -.189E+01 0.529E+00 0.233E+01 -.188E-04 -.472E-04 -.392E-04 0.261E+02 0.414E+02 0.539E+00 -.284E+02 -.434E+02 -.725E+00 0.232E+01 0.202E+01 0.194E+00 -.155E-04 -.221E-04 0.760E-05 -.103E+02 0.267E+02 -.374E+02 0.118E+02 -.272E+02 0.400E+02 -.156E+01 0.447E+00 -.266E+01 -.189E-04 -.636E-04 0.559E-04 0.315E+02 -.364E+02 0.104E+03 -.341E+02 0.381E+02 -.112E+03 0.242E+01 -.161E+01 0.792E+01 0.769E-04 -.359E-04 0.253E-03 -.183E+02 -.353E+02 0.365E+02 0.191E+02 0.378E+02 -.380E+02 -.697E+00 -.251E+01 0.153E+01 0.593E-04 0.230E-04 -.114E-03 -.275E+02 0.354E+02 0.320E+02 0.290E+02 -.379E+02 -.334E+02 -.126E+01 0.244E+01 0.136E+01 0.550E-04 -.628E-05 -.978E-04 -.304E+02 -.154E+02 0.273E+02 0.318E+02 0.160E+02 -.300E+02 -.137E+01 -.570E+00 0.265E+01 0.118E-03 0.168E-04 -.199E-04 -.320E+02 0.159E+02 -.237E+02 0.338E+02 -.177E+02 0.253E+02 -.178E+01 0.185E+01 -.163E+01 0.113E-03 0.241E-04 0.380E-04 -.112E+02 -.395E+02 -.220E+02 0.109E+02 0.421E+02 0.235E+02 0.269E+00 -.262E+01 -.151E+01 0.928E-04 0.315E-04 0.741E-04 0.190E+02 -.172E+02 -.326E+02 -.215E+02 0.188E+02 0.330E+02 0.254E+01 -.160E+01 -.453E+00 -.158E-04 0.221E-04 0.115E-03 -.175E+02 0.316E+01 -.456E+02 0.192E+02 -.292E+01 0.481E+02 -.167E+01 -.239E+00 -.249E+01 0.252E-04 0.117E-04 0.132E-03 0.187E+01 0.455E+02 -.163E+02 -.262E+01 -.485E+02 0.160E+02 0.759E+00 0.293E+01 0.364E+00 -.120E-04 -.519E-04 0.926E-04 0.219E+02 0.752E+02 0.453E+02 -.247E+02 -.813E+02 -.482E+02 0.287E+01 0.601E+01 0.279E+01 -.838E-04 -.168E-03 -.138E-03 0.155E+02 -.341E+02 0.894E+01 -.199E+02 0.387E+02 -.814E+01 0.472E+01 -.482E+01 -.805E+00 -.250E-03 0.181E-03 -.316E-04 ----------------------------------------------------------------------------------------------- 0.206E+02 0.197E+01 0.163E+02 0.320E-13 -.284E-13 0.888E-13 -.206E+02 -.198E+01 -.163E+02 0.219E-03 0.775E-04 0.281E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.61549 5.34923 6.22138 -0.037172 -0.028837 -0.017776 10.92095 6.06822 6.62626 0.041190 -0.007186 -0.018648 8.67892 5.51486 5.02927 0.453866 -0.427886 -0.024365 5.61405 6.73992 6.48635 -0.247813 0.073196 0.148490 2.88649 5.47634 5.93008 -0.007385 -0.007550 -0.006229 5.29475 3.72652 6.28255 -0.000973 0.017025 0.007452 10.34617 5.84268 4.98451 0.135263 -0.084836 -0.010716 12.46441 6.80429 6.95183 0.014828 0.004054 0.008862 9.95171 5.46102 7.94669 0.023768 -0.006371 -0.018307 6.66471 7.05977 5.23545 -0.643701 0.683328 0.007655 4.74673 7.93254 6.64425 -0.142909 0.024705 0.122493 6.53243 6.50269 7.62896 -0.026971 0.030708 -0.041122 2.52851 6.92384 5.89769 -0.003143 -0.005141 -0.009331 2.12234 4.79006 7.01287 -0.012042 -0.001263 -0.003822 2.52590 4.84475 4.62515 -0.003533 -0.006996 -0.001367 6.22494 3.48106 5.13890 -0.024281 -0.005525 -0.002690 4.15421 2.76669 6.18577 0.004729 0.008091 0.008999 6.03929 3.51561 7.55722 0.003127 -0.001453 0.000350 6.36111 7.24078 4.33561 -0.223023 0.103495 -0.096372 10.69819 7.09165 4.23304 0.016750 -0.040429 0.012542 10.96879 4.65851 4.32782 0.185135 -0.029266 -0.040881 13.13356 7.07669 5.64225 0.006817 0.008871 0.004847 13.34053 5.89719 7.75568 0.015483 0.011664 0.000253 12.33143 8.09389 7.69915 0.010131 -0.001605 0.002978 8.70139 6.24732 8.17190 0.045880 -0.011361 0.004627 10.79568 5.59197 9.17841 0.001431 -0.003542 0.000279 9.58248 4.02370 7.77237 0.002263 0.002336 0.011923 8.27899 4.67264 4.63097 0.145209 -0.135306 -0.044963 7.96237 6.24121 5.14469 0.267078 -0.162919 -0.005159 ----------------------------------------------------------------------------------- total drift: 0.009490 -0.009253 -0.006634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.2579996898 eV energy without entropy= -134.2757390008 energy(sigma->0) = -134.26391279 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 2.196 0.006 3.170 2 0.969 2.199 0.006 3.175 3 0.964 2.261 0.013 3.237 4 0.683 0.976 0.263 1.922 5 0.693 0.988 0.166 1.847 6 0.693 0.991 0.163 1.847 7 0.680 0.989 0.245 1.914 8 0.690 0.993 0.171 1.854 9 0.690 0.986 0.170 1.847 10 1.244 2.972 0.010 4.225 11 0.152 0.001 0.000 0.153 12 0.151 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 0.161 20 0.151 0.001 0.000 0.152 21 0.153 0.001 0.000 0.153 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.166 29 0.153 0.005 0.000 0.158 -------------------------------------------------- tot 11.15 15.58 1.21 27.94 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 23.468 User time (sec): 22.134 System time (sec): 1.334 Elapsed time (sec): 23.580 Maximum memory used (kb): 1201852. Average memory used (kb): N/A Minor page faults: 163787 Major page faults: 0 Voluntary context switches: 351