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 0.298 0.452 0.519- 4 1.74 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75 3 0.586 0.454 0.418- 28 1.02 29 1.02 7 1.71 4 0.365 0.568 0.541- 11 1.49 12 1.49 10 1.67 1 1.74 5 0.183 0.463 0.495- 14 1.49 13 1.49 15 1.49 1 1.76 6 0.344 0.317 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.698 0.481 0.415- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.840 0.561 0.579- 23 1.49 24 1.49 22 1.50 2 1.74 9 0.672 0.449 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.436 0.594 0.437- 19 0.97 4 1.67 11 0.307 0.668 0.555- 4 1.49 12 0.426 0.549 0.637- 4 1.49 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.410 0.386- 5 1.49 16 0.406 0.297 0.429- 6 1.49 17 0.268 0.237 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.415 0.610 0.362- 10 0.97 20 0.722 0.585 0.352- 7 1.50 21 0.740 0.382 0.360- 7 1.50 22 0.884 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.49 24 0.831 0.668 0.641- 8 1.49 25 0.589 0.514 0.680- 9 1.49 26 0.728 0.460 0.764- 9 1.50 27 0.647 0.329 0.647- 9 1.49 28 0.561 0.383 0.385- 3 1.02 29 0.539 0.514 0.428- 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) 0.298282690 0.452291250 0.519495640 0.736620620 0.499339280 0.551357420 0.586433090 0.453792690 0.418280720 0.365280110 0.568497720 0.540897470 0.183235470 0.463151920 0.494930320 0.343760160 0.317360620 0.524267780 0.698436410 0.480812640 0.414738350 0.839571500 0.560741630 0.578567720 0.671876390 0.448724670 0.661589650 0.436196050 0.594105340 0.436990160 0.307188200 0.668183680 0.554505380 0.426495160 0.548591830 0.636877530 0.159413490 0.583881680 0.492204960 0.132304510 0.406050720 0.585168980 0.159244690 0.410482300 0.386269510 0.405797080 0.296819470 0.428997100 0.267775460 0.237380180 0.516384830 0.393454630 0.299771090 0.630580470 0.414931290 0.610276580 0.362407890 0.721854950 0.584584490 0.352030840 0.739867390 0.381701230 0.359765930 0.884107590 0.583417390 0.469408450 0.897867960 0.485112130 0.645431950 0.830665680 0.668047800 0.640838450 0.588633610 0.514206550 0.680224340 0.728234070 0.459626260 0.764078220 0.647432160 0.328998460 0.647004000 0.560574830 0.382867310 0.385209130 0.538898720 0.514151420 0.427917350 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) 0.29828269 0.45229125 0.51949564 0.73662062 0.49933928 0.55135742 0.58643309 0.45379269 0.41828072 0.36528011 0.56849772 0.54089747 0.18323547 0.46315192 0.49493032 0.34376016 0.31736062 0.52426778 0.69843641 0.48081264 0.41473835 0.83957150 0.56074163 0.57856772 0.67187639 0.44872467 0.66158965 0.43619605 0.59410534 0.43699016 0.30718820 0.66818368 0.55450538 0.42649516 0.54859183 0.63687753 0.15941349 0.58388168 0.49220496 0.13230451 0.40605072 0.58516898 0.15924469 0.41048230 0.38626951 0.40579708 0.29681947 0.42899710 0.26777546 0.23738018 0.51638483 0.39345463 0.29977109 0.63058047 0.41493129 0.61027658 0.36240789 0.72185495 0.58458449 0.35203084 0.73986739 0.38170123 0.35976593 0.88410759 0.58341739 0.46940845 0.89786796 0.48511213 0.64543195 0.83066568 0.66804780 0.64083845 0.58863361 0.51420655 0.68022434 0.72823407 0.45962626 0.76407822 0.64743216 0.32899846 0.64700400 0.56057483 0.38286731 0.38520913 0.53889872 0.51415142 0.42791735 position of ions in cartesian coordinates (Angst): 4.47424035 5.42749500 6.23394768 11.04930930 5.99207136 6.61628904 8.79649635 5.44551228 5.01936864 5.47920165 6.82197264 6.49076964 2.74853205 5.55782304 5.93916384 5.15640240 3.80832744 6.29121336 10.47654615 5.76975168 4.97686020 12.59357250 6.72889956 6.94281264 10.07814585 5.38469604 7.93907580 6.54294075 7.12926408 5.24388192 4.60782300 8.01820416 6.65406456 6.39742740 6.58310196 7.64253036 2.39120235 7.00658016 5.90645952 1.98456765 4.87260864 7.02202776 2.38867035 4.92578760 4.63523412 6.08695620 3.56183364 5.14796520 4.01663190 2.84856216 6.19661796 5.90181945 3.59725308 7.56696564 6.22396935 7.32331896 4.34889468 10.82782425 7.01501388 4.22437008 11.09801085 4.58041476 4.31719116 13.26161385 7.00100868 5.63290140 13.46801940 5.82134556 7.74518340 12.45998520 8.01657360 7.69006140 8.82950415 6.17047860 8.16269208 10.92351105 5.51551512 9.16893864 9.71148240 3.94798152 7.76404800 8.40862245 4.59440772 4.62250956 8.08348080 6.16981704 5.13500820 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2429 Maximum index for augmentation-charges 4344 (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) : 0.4068929E+03 (-0.1590154E+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 = 1930.98132721 -Hartree energ DENC = -3443.28854356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.79735340 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03400540 eigenvalues EBANDS = -341.22860367 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 406.89290952 eV energy without entropy = 406.92691492 energy(sigma->0) = 406.90424465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4188567E+03 (-0.3991892E+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 = 1930.98132721 -Hartree energ DENC = -3443.28854356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.79735340 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01343314 eigenvalues EBANDS = -760.13271865 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.96376693 eV energy without entropy = -11.97720006 energy(sigma->0) = -11.96824464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1286089E+03 (-0.1279080E+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 = 1930.98132721 -Hartree energ DENC = -3443.28854356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.79735340 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01279548 eigenvalues EBANDS = -888.74099814 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.57268407 eV energy without entropy = -140.58547955 energy(sigma->0) = -140.57694923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8363932E+01 (-0.8345692E+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 = 1930.98132721 -Hartree energ DENC = -3443.28854356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.79735340 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01862274 eigenvalues EBANDS = -897.11075696 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.93661563 eV energy without entropy = -148.95523837 energy(sigma->0) = -148.94282321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2242524E+00 (-0.2241408E+00) number of electron 63.9999958 magnetization augmentation part 1.0303711 magnetization Broyden mixing: rms(total) = 0.24775E+01 rms(broyden)= 0.24764E+01 rms(prec ) = 0.27907E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3443.28854356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.79735340 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01888863 eigenvalues EBANDS = -897.33527524 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.16086802 eV energy without entropy = -149.17975665 energy(sigma->0) = -149.16716423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234959E+02 (-0.3666645E+01) number of electron 63.9999965 magnetization augmentation part 0.5923042 magnetization Broyden mixing: rms(total) = 0.13075E+01 rms(broyden)= 0.13073E+01 rms(prec ) = 0.14005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3556.26679045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.57881229 PAW double counting = 3168.16157870 -3069.46445560 entropy T*S EENTRO = 0.01977985 eigenvalues EBANDS = -778.46752333 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81127990 eV energy without entropy = -136.83105975 energy(sigma->0) = -136.81787318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1474445E+01 (-0.4785340E+00) number of electron 63.9999965 magnetization augmentation part 0.4665457 magnetization Broyden mixing: rms(total) = 0.59864E+00 rms(broyden)= 0.59842E+00 rms(prec ) = 0.66127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.2857 1.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3601.25488867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.37062274 PAW double counting = 5327.68213563 -5229.48660002 entropy T*S EENTRO = 0.01871580 eigenvalues EBANDS = -735.29413861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33683450 eV energy without entropy = -135.35555029 energy(sigma->0) = -135.34307310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6307784E+00 (-0.9116720E-01) number of electron 63.9999965 magnetization augmentation part 0.4962601 magnetization Broyden mixing: rms(total) = 0.20554E+00 rms(broyden)= 0.20552E+00 rms(prec ) = 0.24753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.2210 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3621.81932394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.19664956 PAW double counting = 6214.63626748 -6116.63933308 entropy T*S EENTRO = 0.01873380 eigenvalues EBANDS = -715.72636859 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70605613 eV energy without entropy = -134.72478993 energy(sigma->0) = -134.71230073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1620465E+00 (-0.2751531E-01) number of electron 63.9999965 magnetization augmentation part 0.5027825 magnetization Broyden mixing: rms(total) = 0.57469E-01 rms(broyden)= 0.57421E-01 rms(prec ) = 0.94840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.2146 1.0382 1.1874 1.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3643.67556065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.69213174 PAW double counting = 6663.59190433 -6565.72951784 entropy T*S EENTRO = 0.01874052 eigenvalues EBANDS = -695.06902642 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54400968 eV energy without entropy = -134.56275020 energy(sigma->0) = -134.55025652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2296742E-01 (-0.5811908E-02) number of electron 63.9999965 magnetization augmentation part 0.4956958 magnetization Broyden mixing: rms(total) = 0.39743E-01 rms(broyden)= 0.39725E-01 rms(prec ) = 0.67092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 2.2101 2.2101 0.9593 1.1822 1.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3652.20986671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.01825560 PAW double counting = 6666.09618287 -6568.22734605 entropy T*S EENTRO = 0.01901071 eigenvalues EBANDS = -686.84459732 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52104225 eV energy without entropy = -134.54005296 energy(sigma->0) = -134.52737916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9593563E-02 (-0.1084012E-02) number of electron 63.9999965 magnetization augmentation part 0.4960082 magnetization Broyden mixing: rms(total) = 0.16219E-01 rms(broyden)= 0.16216E-01 rms(prec ) = 0.39674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.4798 2.4798 0.9952 0.9952 1.1470 1.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3658.00873879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.15033712 PAW double counting = 6619.21954034 -6521.31217228 entropy T*S EENTRO = 0.01890043 eigenvalues EBANDS = -681.20663414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51144869 eV energy without entropy = -134.53034912 energy(sigma->0) = -134.51774883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3635167E-02 (-0.6473841E-03) number of electron 63.9999965 magnetization augmentation part 0.4963556 magnetization Broyden mixing: rms(total) = 0.13674E-01 rms(broyden)= 0.13672E-01 rms(prec ) = 0.28357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 2.8927 2.6153 0.9475 1.1780 1.1780 1.1826 1.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3663.12874310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.31260237 PAW double counting = 6620.26946878 -6522.35187883 entropy T*S EENTRO = 0.01894599 eigenvalues EBANDS = -676.25552737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50781352 eV energy without entropy = -134.52675951 energy(sigma->0) = -134.51412885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4581337E-02 (-0.5744347E-03) number of electron 63.9999965 magnetization augmentation part 0.4956254 magnetization Broyden mixing: rms(total) = 0.10412E-01 rms(broyden)= 0.10408E-01 rms(prec ) = 0.17644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 3.9104 2.3891 2.2925 1.1539 1.1539 0.9659 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3667.28912456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.36763675 PAW double counting = 6592.95325181 -6495.02033888 entropy T*S EENTRO = 0.01904362 eigenvalues EBANDS = -672.17018223 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51239486 eV energy without entropy = -134.53143848 energy(sigma->0) = -134.51874273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5571815E-02 (-0.2684980E-03) number of electron 63.9999965 magnetization augmentation part 0.4960842 magnetization Broyden mixing: rms(total) = 0.83227E-02 rms(broyden)= 0.83185E-02 rms(prec ) = 0.11943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6789 4.2113 2.3609 2.3609 1.1947 1.1947 0.9553 0.9001 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3669.74585107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.41173436 PAW double counting = 6595.66085133 -6497.72721603 entropy T*S EENTRO = 0.01903600 eigenvalues EBANDS = -669.76383991 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51796668 eV energy without entropy = -134.53700268 energy(sigma->0) = -134.52431201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4532068E-02 (-0.1753766E-03) number of electron 63.9999965 magnetization augmentation part 0.4969124 magnetization Broyden mixing: rms(total) = 0.47793E-02 rms(broyden)= 0.47743E-02 rms(prec ) = 0.76209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 5.0108 2.3851 2.3851 1.1977 1.1977 1.0086 1.0612 1.0612 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.14314067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.40192051 PAW double counting = 6595.87407722 -6497.94320892 entropy T*S EENTRO = 0.01901200 eigenvalues EBANDS = -669.35847752 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52249874 eV energy without entropy = -134.54151074 energy(sigma->0) = -134.52883608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3805084E-02 (-0.4599544E-04) number of electron 63.9999965 magnetization augmentation part 0.4965803 magnetization Broyden mixing: rms(total) = 0.41565E-02 rms(broyden)= 0.41548E-02 rms(prec ) = 0.60090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 5.5816 2.7713 2.2960 1.4766 1.2369 1.2369 1.1111 0.9500 0.9500 1.0239 1.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.50959960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.39664556 PAW double counting = 6600.71986924 -6502.78981927 entropy T*S EENTRO = 0.01901109 eigenvalues EBANDS = -668.98972948 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52630383 eV energy without entropy = -134.54531492 energy(sigma->0) = -134.53264086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2612292E-02 (-0.1543706E-04) number of electron 63.9999965 magnetization augmentation part 0.4966941 magnetization Broyden mixing: rms(total) = 0.32208E-02 rms(broyden)= 0.32207E-02 rms(prec ) = 0.45592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9252 6.8299 3.0830 2.2313 2.2313 1.0697 1.0697 1.1998 1.1998 0.9414 1.0959 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.63413338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38593241 PAW double counting = 6600.24126048 -6502.31096136 entropy T*S EENTRO = 0.01901435 eigenvalues EBANDS = -668.85734725 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52891612 eV energy without entropy = -134.54793047 energy(sigma->0) = -134.53525424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2534326E-02 (-0.3944347E-04) number of electron 63.9999965 magnetization augmentation part 0.4966141 magnetization Broyden mixing: rms(total) = 0.13238E-02 rms(broyden)= 0.13219E-02 rms(prec ) = 0.21109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.1468 3.5565 2.3624 2.3624 1.1094 1.1094 1.0784 1.0784 1.1728 1.1728 1.0508 0.9158 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.75859933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38204674 PAW double counting = 6601.47556709 -6503.54506441 entropy T*S EENTRO = 0.01903434 eigenvalues EBANDS = -668.73175352 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53145044 eV energy without entropy = -134.55048478 energy(sigma->0) = -134.53779522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8415029E-03 (-0.1018078E-04) number of electron 63.9999965 magnetization augmentation part 0.4963692 magnetization Broyden mixing: rms(total) = 0.15951E-02 rms(broyden)= 0.15942E-02 rms(prec ) = 0.19962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 7.4732 3.5977 2.3495 2.3495 1.1617 1.1617 1.1100 1.1100 1.0500 1.0500 1.1656 1.0369 0.9922 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.80542937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38201938 PAW double counting = 6602.50311933 -6504.57342728 entropy T*S EENTRO = 0.01902819 eigenvalues EBANDS = -668.68492084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53229195 eV energy without entropy = -134.55132014 energy(sigma->0) = -134.53863468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3231502E-03 (-0.2742944E-05) number of electron 63.9999965 magnetization augmentation part 0.4961763 magnetization Broyden mixing: rms(total) = 0.13023E-02 rms(broyden)= 0.13020E-02 rms(prec ) = 0.16387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9906 7.9152 4.2134 2.5899 2.5899 2.1227 1.1094 1.1094 0.9699 0.9699 1.1813 1.1813 1.1486 0.8963 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.84068598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38326684 PAW double counting = 6602.25872448 -6504.32925270 entropy T*S EENTRO = 0.01902728 eigenvalues EBANDS = -668.65101366 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53261510 eV energy without entropy = -134.55164238 energy(sigma->0) = -134.53895753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.5244076E-03 (-0.5604761E-05) number of electron 63.9999965 magnetization augmentation part 0.4963447 magnetization Broyden mixing: rms(total) = 0.41363E-03 rms(broyden)= 0.41279E-03 rms(prec ) = 0.55733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9956 8.3132 4.8390 2.7567 2.3654 2.0446 1.4955 1.0862 1.0862 1.1654 1.1654 0.9703 0.9703 0.9827 0.9827 0.9171 0.7884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.82230100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38201956 PAW double counting = 6599.98603238 -6502.05587252 entropy T*S EENTRO = 0.01902684 eigenvalues EBANDS = -668.66936341 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53313951 eV energy without entropy = -134.55216635 energy(sigma->0) = -134.53948179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6306702E-04 (-0.5735477E-06) number of electron 63.9999965 magnetization augmentation part 0.4964223 magnetization Broyden mixing: rms(total) = 0.38092E-03 rms(broyden)= 0.38076E-03 rms(prec ) = 0.47353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9744 8.4122 5.1325 2.8670 2.4613 1.8575 1.4280 1.0628 1.0628 1.2146 1.2146 0.9760 0.9760 1.0275 1.0275 0.9837 0.9837 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.81830145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38170862 PAW double counting = 6600.32684130 -6502.39669390 entropy T*S EENTRO = 0.01902393 eigenvalues EBANDS = -668.67309971 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53320257 eV energy without entropy = -134.55222650 energy(sigma->0) = -134.53954388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.5987496E-04 (-0.2743870E-06) number of electron 63.9999965 magnetization augmentation part 0.4964479 magnetization Broyden mixing: rms(total) = 0.25469E-03 rms(broyden)= 0.25462E-03 rms(prec ) = 0.32128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0655 8.7237 5.8952 3.2534 2.3694 2.2330 1.8265 1.8265 1.0587 1.0587 1.1594 1.1594 0.9841 0.9841 1.0122 1.0122 0.9219 0.8502 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.81284618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38140944 PAW double counting = 6600.57055822 -6502.64032841 entropy T*S EENTRO = 0.01902295 eigenvalues EBANDS = -668.67839711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53326245 eV energy without entropy = -134.55228540 energy(sigma->0) = -134.53960343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.4752401E-04 (-0.3210629E-06) number of electron 63.9999965 magnetization augmentation part 0.4964223 magnetization Broyden mixing: rms(total) = 0.10181E-03 rms(broyden)= 0.10177E-03 rms(prec ) = 0.12932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0966 9.0201 6.2677 3.7070 2.6652 2.2387 1.7455 1.5360 1.5360 1.0679 1.0679 1.1669 1.1669 0.9828 0.9828 0.9909 0.9909 0.9303 0.9303 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.82749054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38207473 PAW double counting = 6601.12545030 -6503.19529195 entropy T*S EENTRO = 0.01902389 eigenvalues EBANDS = -668.66439504 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53330997 eV energy without entropy = -134.55233386 energy(sigma->0) = -134.53965127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1079278E-04 (-0.1147027E-06) number of electron 63.9999965 magnetization augmentation part 0.4963998 magnetization Broyden mixing: rms(total) = 0.80776E-04 rms(broyden)= 0.80740E-04 rms(prec ) = 0.97430E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1103 9.0587 6.4139 3.7688 2.5534 2.5534 2.0676 2.0676 1.7052 1.0661 1.0661 0.9798 0.9798 1.1531 1.1531 0.9783 0.9783 0.9419 0.9419 0.9452 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.83319652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38213749 PAW double counting = 6601.06874662 -6503.13865475 entropy T*S EENTRO = 0.01902420 eigenvalues EBANDS = -668.65869644 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53332076 eV energy without entropy = -134.55234496 energy(sigma->0) = -134.53966216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.5539343E-05 (-0.4717411E-07) number of electron 63.9999965 magnetization augmentation part 0.4963998 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1930.98132721 -Hartree energ DENC = -3670.83484805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38206901 PAW double counting = 6600.99246528 -6503.06242681 entropy T*S EENTRO = 0.01902431 eigenvalues EBANDS = -668.65692868 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53332630 eV energy without entropy = -134.55235061 energy(sigma->0) = -134.53966774 -------------------------------------------------------------------------------------------------------- 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 -72.5061 2 -71.7945 3 -71.8148 4 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1.65360 0.59470 0.47092 augment -20.28511 -19.99709 -20.97547 -0.02318 0.16782 -0.27574 Kinetic 775.50198 791.01215 790.46611 -7.38882 -2.02894 -5.17526 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7051358 -3.1531447 -3.2783736 -0.6320474 0.1717631 -0.1801325 in kB -1.2647824 -2.3388412 -2.4317296 -0.4688204 0.1274051 -0.1336131 external PRESSURE = -2.0117844 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 ----------------------------------------------------------------------------------------------- 0.717E+02 0.285E+02 -.194E+02 -.717E+02 -.274E+02 0.197E+02 0.153E-01 -.926E+00 -.286E+00 -.885E-04 -.176E-03 0.537E-04 -.685E+02 -.118E+02 -.303E+02 0.675E+02 0.123E+02 0.291E+02 0.101E+01 -.576E+00 0.126E+01 0.460E-04 0.436E-04 0.368E-06 -.113E+01 0.549E+02 0.734E+02 0.637E+01 -.543E+02 -.664E+02 -.509E+01 -.768E+00 -.708E+01 0.297E-03 0.239E-03 0.231E-03 0.440E+02 -.926E+02 -.106E+03 -.448E+02 0.939E+02 0.109E+03 0.782E+00 -.118E+01 -.249E+01 -.174E-04 -.151E-03 -.105E-03 0.132E+03 -.191E+01 0.194E+02 -.134E+03 0.232E+01 -.198E+02 0.238E+01 -.403E+00 0.375E+00 0.135E-03 -.450E-04 0.752E-04 -.314E+01 0.144E+03 -.144E+02 0.368E+01 -.146E+03 0.147E+02 -.534E+00 0.217E+01 -.264E+00 -.154E-03 0.174E-03 0.213E-04 -.864E+02 0.101E+01 0.122E+03 0.856E+02 -.163E+01 -.124E+03 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----------------------------------------------------------------------------------- 4.47424 5.42750 6.23395 0.048163 0.097655 -0.007225 11.04931 5.99207 6.61629 0.021944 -0.020235 0.018561 8.79650 5.44551 5.01937 0.140299 -0.094459 -0.017296 5.47920 6.82197 6.49077 -0.025395 0.060815 0.059413 2.74853 5.55782 5.93916 -0.025595 0.009980 0.003357 5.15640 3.80833 6.29121 0.002400 0.005489 0.025353 10.47655 5.76975 4.97686 -0.057000 -0.095071 -0.019216 12.59357 6.72890 6.94281 -0.005087 -0.005459 -0.005767 10.07815 5.38470 7.93908 0.036477 0.002679 -0.023893 6.54294 7.12926 5.24388 -0.026826 0.079566 -0.038757 4.60782 8.01820 6.65406 -0.081315 -0.052541 0.094673 6.39743 6.58310 7.64253 -0.080742 0.036958 -0.096491 2.39120 7.00658 5.90646 -0.001684 -0.021432 -0.011177 1.98457 4.87261 7.02203 -0.030576 -0.004505 0.000610 2.38867 4.92579 4.63523 -0.013191 -0.011820 -0.017327 6.08696 3.56183 5.14797 -0.012706 0.001228 -0.001967 4.01663 2.84856 6.19662 0.000306 -0.010208 0.006037 5.90182 3.59725 7.56697 -0.000583 -0.000833 -0.014967 6.22397 7.32332 4.34889 -0.122005 0.042198 0.028102 10.82782 7.01501 4.22437 0.021899 -0.021237 -0.005497 11.09801 4.58041 4.31719 0.085297 0.024655 0.005435 13.26161 7.00101 5.63290 0.008762 0.008930 -0.000771 13.46802 5.82135 7.74518 0.026456 -0.004357 0.010514 12.45999 8.01657 7.69006 0.005635 0.016405 0.012409 8.82950 6.17048 8.16269 -0.004418 0.009012 -0.004249 10.92351 5.51552 9.16894 0.007506 -0.000784 0.004620 9.71148 3.94798 7.76405 0.003344 -0.012849 0.001121 8.40862 4.59441 4.62251 0.079040 0.011677 0.005600 8.08348 6.16982 5.13501 -0.000407 -0.051457 -0.011207 ----------------------------------------------------------------------------------- total drift: -0.006249 0.002378 -0.015958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5333263038 eV energy without entropy= -134.5523506093 energy(sigma->0) = -134.53966774 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.195 0.006 3.169 2 0.969 2.199 0.006 3.175 3 0.960 2.252 0.013 3.225 4 0.681 0.968 0.260 1.909 5 0.693 0.989 0.167 1.849 6 0.693 0.991 0.164 1.848 7 0.679 0.984 0.242 1.905 8 0.691 0.993 0.170 1.854 9 0.690 0.986 0.169 1.846 10 1.243 2.955 0.010 4.208 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 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 0.151 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 0.151 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 0.165 29 0.155 0.004 0.000 0.160 -------------------------------------------------- tot 11.14 15.54 1.21 27.89 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 151.064 User time (sec): 149.960 System time (sec): 1.104 Elapsed time (sec): 151.229 Maximum memory used (kb): 1199596. Average memory used (kb): N/A Minor page faults: 164759 Major page faults: 0 Voluntary context switches: 2770