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 22:14:52 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 1.75 6 1.76 2 0.737 0.499 0.551- 8 1.74 7 1.75 9 1.75 3 0.587 0.454 0.418- 28 1.01 29 1.03 7 1.71 4 0.365 0.568 0.542- 11 1.48 12 1.49 10 1.66 1 1.74 5 0.183 0.463 0.495- 14 1.49 13 1.49 15 1.49 1 1.75 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 1.49 20 1.49 3 1.71 2 1.75 8 0.839 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 0.435 0.594 0.437- 19 0.97 4 1.66 11 0.308 0.668 0.554- 4 1.48 12 0.427 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 0.411 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 1.49 21 0.740 0.382 0.360- 7 1.49 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 0.560 0.383 0.385- 3 1.01 29 0.539 0.514 0.428- 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) 0.298254610 0.452113200 0.519308900 0.736536550 0.499423880 0.551248900 0.586922920 0.453644870 0.418236350 0.365040050 0.568183140 0.541504240 0.183324790 0.463245920 0.494943510 0.343773270 0.317384740 0.524255750 0.698489770 0.480904450 0.414788140 0.839484900 0.560686560 0.578525370 0.671904800 0.448746090 0.661544840 0.435197720 0.594418200 0.437302970 0.307781260 0.668010660 0.553855970 0.426652230 0.548566110 0.636995270 0.159404420 0.583900190 0.492231030 0.132393220 0.406082340 0.585130000 0.159274920 0.410525640 0.386356300 0.405777060 0.296829090 0.429021410 0.267785830 0.237485920 0.516374760 0.393407690 0.299785610 0.630564310 0.415424060 0.610193420 0.362153630 0.721775650 0.584550790 0.352110510 0.739528890 0.381836600 0.359850290 0.884098570 0.583386150 0.469450100 0.897824870 0.485141850 0.645394910 0.830683260 0.667961130 0.640791580 0.588666010 0.514147150 0.680257950 0.728196240 0.459605380 0.764068060 0.647424730 0.329051220 0.647033260 0.560368510 0.383170840 0.385330920 0.539037140 0.513987210 0.427791320 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) 0.29825461 0.45211320 0.51930890 0.73653655 0.49942388 0.55124890 0.58692292 0.45364487 0.41823635 0.36504005 0.56818314 0.54150424 0.18332479 0.46324592 0.49494351 0.34377327 0.31738474 0.52425575 0.69848977 0.48090445 0.41478814 0.83948490 0.56068656 0.57852537 0.67190480 0.44874609 0.66154484 0.43519772 0.59441820 0.43730297 0.30778126 0.66801066 0.55385597 0.42665223 0.54856611 0.63699527 0.15940442 0.58390019 0.49223103 0.13239322 0.40608234 0.58513000 0.15927492 0.41052564 0.38635630 0.40577706 0.29682909 0.42902141 0.26778583 0.23748592 0.51637476 0.39340769 0.29978561 0.63056431 0.41542406 0.61019342 0.36215363 0.72177565 0.58455079 0.35211051 0.73952889 0.38183660 0.35985029 0.88409857 0.58338615 0.46945010 0.89782487 0.48514185 0.64539491 0.83068326 0.66796113 0.64079158 0.58866601 0.51414715 0.68025795 0.72819624 0.45960538 0.76406806 0.64742473 0.32905122 0.64703326 0.56036851 0.38317084 0.38533092 0.53903714 0.51398721 0.42779132 position of ions in cartesian coordinates (Angst): 4.47381915 5.42535840 6.23170680 11.04804825 5.99308656 6.61498680 8.80384380 5.44373844 5.01883620 5.47560075 6.81819768 6.49805088 2.74987185 5.55895104 5.93932212 5.15659905 3.80861688 6.29106900 10.47734655 5.77085340 4.97745768 12.59227350 6.72823872 6.94230444 10.07857200 5.38495308 7.93853808 6.52796580 7.13301840 5.24763564 4.61671890 8.01612792 6.64627164 6.39978345 6.58279332 7.64394324 2.39106630 7.00680228 5.90677236 1.98589830 4.87298808 7.02156000 2.38912380 4.92630768 4.63627560 6.08665590 3.56194908 5.14825692 4.01678745 2.84983104 6.19649712 5.90111535 3.59742732 7.56677172 6.23136090 7.32232104 4.34584356 10.82663475 7.01460948 4.22532612 11.09293335 4.58203920 4.31820348 13.26147855 7.00063380 5.63340120 13.46737305 5.82170220 7.74473892 12.46024890 8.01553356 7.68949896 8.82999015 6.16976580 8.16309540 10.92294360 5.51526456 9.16881672 9.71137095 3.94861464 7.76439912 8.40552765 4.59805008 4.62397104 8.08555710 6.16784652 5.13349584 -------------------------------------------------------------------------------------------------------- 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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 2430 Maximum index for augmentation-charges 4343 (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) : 0.4074158E+03 (-0.1590503E+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 = 1932.89503570 -Hartree energ DENC = -3444.37570700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.83605838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03387855 eigenvalues EBANDS = -341.57108078 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.41580929 eV energy without entropy = 407.44968784 energy(sigma->0) = 407.42710214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4192700E+03 (-0.3995843E+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 = 1932.89503570 -Hartree energ DENC = -3444.37570700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.83605838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01459548 eigenvalues EBANDS = -760.88954246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.85417836 eV energy without entropy = -11.86877384 energy(sigma->0) = -11.85904352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1287746E+03 (-0.1280741E+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 = 1932.89503570 -Hartree energ DENC = -3444.37570700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.83605838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01284993 eigenvalues EBANDS = -889.66243719 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.62881865 eV energy without entropy = -140.64166857 energy(sigma->0) = -140.63310196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8352307E+01 (-0.8334370E+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 = 1932.89503570 -Hartree energ DENC = -3444.37570700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.83605838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01879368 eigenvalues EBANDS = -898.02068838 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98112608 eV energy without entropy = -148.99991976 energy(sigma->0) = -148.98739064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2234458E+00 (-0.2233351E+00) number of electron 63.9999975 magnetization augmentation part 1.0327425 magnetization Broyden mixing: rms(total) = 0.24843E+01 rms(broyden)= 0.24831E+01 rms(prec ) = 0.27974E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3444.37570700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.83605838 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01906181 eigenvalues EBANDS = -898.24440233 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20457189 eV energy without entropy = -149.22363371 energy(sigma->0) = -149.21092583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1239064E+02 (-0.3675454E+01) number of electron 63.9999980 magnetization augmentation part 0.5951346 magnetization Broyden mixing: rms(total) = 0.13112E+01 rms(broyden)= 0.13109E+01 rms(prec ) = 0.14041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3557.63259196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.63357210 PAW double counting = 3177.93483448 -3079.24726962 entropy T*S EENTRO = 0.02071420 eigenvalues EBANDS = -779.06422033 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81393398 eV energy without entropy = -136.83464819 energy(sigma->0) = -136.82083872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1483906E+01 (-0.4787408E+00) number of electron 63.9999980 magnetization augmentation part 0.4689696 magnetization Broyden mixing: rms(total) = 0.59895E+00 rms(broyden)= 0.59873E+00 rms(prec ) = 0.66149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 1.2823 1.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3602.90122660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.44366233 PAW double counting = 5355.56199465 -5257.38305624 entropy T*S EENTRO = 0.01942367 eigenvalues EBANDS = -735.61185272 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33002778 eV energy without entropy = -135.34945145 energy(sigma->0) = -135.33650234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6312067E+00 (-0.9046223E-01) number of electron 63.9999980 magnetization augmentation part 0.4986806 magnetization Broyden mixing: rms(total) = 0.20612E+00 rms(broyden)= 0.20610E+00 rms(prec ) = 0.24798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 2.2242 1.1227 1.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3623.50204952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.27122576 PAW double counting = 6248.62898824 -6150.65046649 entropy T*S EENTRO = 0.01893917 eigenvalues EBANDS = -716.00648532 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.69882103 eV energy without entropy = -134.71776020 energy(sigma->0) = -134.70513409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1617737E+00 (-0.2789176E-01) number of electron 63.9999980 magnetization augmentation part 0.5052819 magnetization Broyden mixing: rms(total) = 0.57883E-01 rms(broyden)= 0.57834E-01 rms(prec ) = 0.95083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.2128 1.0235 1.1842 1.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3645.36321963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76809762 PAW double counting = 6704.26188323 -6606.41856931 entropy T*S EENTRO = 0.01883563 eigenvalues EBANDS = -695.34510202 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53704734 eV energy without entropy = -134.55588297 energy(sigma->0) = -134.54332588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2243267E-01 (-0.5627340E-02) number of electron 63.9999980 magnetization augmentation part 0.4984102 magnetization Broyden mixing: rms(total) = 0.39869E-01 rms(broyden)= 0.39852E-01 rms(prec ) = 0.67458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 2.1809 2.1809 0.9617 1.1858 1.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3653.66404369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08244514 PAW double counting = 6704.23017357 -6606.38020870 entropy T*S EENTRO = 0.01902896 eigenvalues EBANDS = -687.34303709 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51461467 eV energy without entropy = -134.53364363 energy(sigma->0) = -134.52095765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9741384E-02 (-0.1094609E-02) number of electron 63.9999980 magnetization augmentation part 0.4983214 magnetization Broyden mixing: rms(total) = 0.16334E-01 rms(broyden)= 0.16330E-01 rms(prec ) = 0.40129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5381 2.4810 2.4810 0.9867 0.9867 1.1467 1.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3659.55191123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22244370 PAW double counting = 6660.28018574 -6562.39328158 entropy T*S EENTRO = 0.01899853 eigenvalues EBANDS = -681.62233558 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50487328 eV energy without entropy = -134.52387181 energy(sigma->0) = -134.51120613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3846424E-02 (-0.6433561E-03) number of electron 63.9999980 magnetization augmentation part 0.4986726 magnetization Broyden mixing: rms(total) = 0.13794E-01 rms(broyden)= 0.13792E-01 rms(prec ) = 0.28557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 2.9227 2.5995 0.9487 1.1828 1.1828 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3664.76785266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.38509626 PAW double counting = 6658.50595654 -6560.60750052 entropy T*S EENTRO = 0.01903595 eigenvalues EBANDS = -676.57678957 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50102686 eV energy without entropy = -134.52006281 energy(sigma->0) = -134.50737217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4605446E-02 (-0.6446019E-03) number of electron 63.9999980 magnetization augmentation part 0.4980788 magnetization Broyden mixing: rms(total) = 0.10887E-01 rms(broyden)= 0.10882E-01 rms(prec ) = 0.17984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7016 3.8072 2.4157 2.2139 1.1640 1.1640 0.9666 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3669.06430819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44478904 PAW double counting = 6631.72633834 -6533.81257791 entropy T*S EENTRO = 0.01908444 eigenvalues EBANDS = -672.35998515 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50563230 eV energy without entropy = -134.52471675 energy(sigma->0) = -134.51199378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5383585E-02 (-0.2596070E-03) number of electron 63.9999980 magnetization augmentation part 0.4985707 magnetization Broyden mixing: rms(total) = 0.86057E-02 rms(broyden)= 0.86019E-02 rms(prec ) = 0.12323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 4.1402 2.4238 2.2463 1.2077 1.2077 0.9497 0.9497 0.9938 0.9938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3671.36781414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48513103 PAW double counting = 6633.97151660 -6536.05708409 entropy T*S EENTRO = 0.01909565 eigenvalues EBANDS = -670.10288808 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51101589 eV energy without entropy = -134.53011154 energy(sigma->0) = -134.51738111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4901509E-02 (-0.2230036E-03) number of electron 63.9999980 magnetization augmentation part 0.4994647 magnetization Broyden mixing: rms(total) = 0.53973E-02 rms(broyden)= 0.53916E-02 rms(prec ) = 0.81349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7493 5.0370 2.3857 2.3857 0.9976 1.0674 1.0674 1.2035 1.2035 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3671.81723826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47440512 PAW double counting = 6634.30975564 -6536.39811679 entropy T*S EENTRO = 0.01907751 eigenvalues EBANDS = -669.64482776 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51591740 eV energy without entropy = -134.53499491 energy(sigma->0) = -134.52227657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3368887E-02 (-0.4321019E-04) number of electron 63.9999980 magnetization augmentation part 0.4990623 magnetization Broyden mixing: rms(total) = 0.43326E-02 rms(broyden)= 0.43311E-02 rms(prec ) = 0.62080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7890 5.6016 2.7600 2.3038 1.4313 1.2510 1.2510 1.1061 0.9392 0.9392 1.0481 1.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.22012078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47220808 PAW double counting = 6639.41034705 -6541.49920937 entropy T*S EENTRO = 0.01907310 eigenvalues EBANDS = -669.24261149 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51928629 eV energy without entropy = -134.53835938 energy(sigma->0) = -134.52564398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2679328E-02 (-0.1837553E-04) number of electron 63.9999980 magnetization augmentation part 0.4991606 magnetization Broyden mixing: rms(total) = 0.28711E-02 rms(broyden)= 0.28709E-02 rms(prec ) = 0.42838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 6.8717 3.1327 2.2435 2.2435 1.0752 1.0752 1.1880 1.1880 0.9375 1.0846 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.35087201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.46159299 PAW double counting = 6639.10587502 -6541.19435638 entropy T*S EENTRO = 0.01908133 eigenvalues EBANDS = -669.10431370 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52196561 eV energy without entropy = -134.54104694 energy(sigma->0) = -134.52832606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2691901E-02 (-0.3976472E-04) number of electron 63.9999980 magnetization augmentation part 0.4989214 magnetization Broyden mixing: rms(total) = 0.11903E-02 rms(broyden)= 0.11886E-02 rms(prec ) = 0.19961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9269 7.1858 3.5158 2.3507 2.3507 1.0917 1.0917 1.1403 1.1403 1.1518 1.1518 1.0364 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.48060296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45716345 PAW double counting = 6640.71483633 -6542.80372981 entropy T*S EENTRO = 0.01909186 eigenvalues EBANDS = -668.97244351 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52465751 eV energy without entropy = -134.54374937 energy(sigma->0) = -134.53102147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8748673E-03 (-0.7389129E-05) number of electron 63.9999980 magnetization augmentation part 0.4987651 magnetization Broyden mixing: rms(total) = 0.15054E-02 rms(broyden)= 0.15048E-02 rms(prec ) = 0.19047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9167 7.5136 3.6285 2.3452 2.3452 1.1383 1.1383 1.4166 1.2071 1.2071 1.0282 1.0282 1.0663 0.9511 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.51648092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45644597 PAW double counting = 6640.73095720 -6542.82028817 entropy T*S EENTRO = 0.01908582 eigenvalues EBANDS = -668.93627941 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52553238 eV energy without entropy = -134.54461820 energy(sigma->0) = -134.53189432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4518546E-03 (-0.2701282E-05) number of electron 63.9999980 magnetization augmentation part 0.4986802 magnetization Broyden mixing: rms(total) = 0.85194E-03 rms(broyden)= 0.85169E-03 rms(prec ) = 0.11571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0669 8.2277 4.7662 2.6623 2.6623 2.0846 1.1197 1.1197 1.0270 1.0270 1.1619 1.1619 1.2048 0.9150 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.55726916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45799326 PAW double counting = 6640.30719385 -6542.39674060 entropy T*S EENTRO = 0.01908604 eigenvalues EBANDS = -668.89727475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52598424 eV energy without entropy = -134.54507028 energy(sigma->0) = -134.53234625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3963951E-03 (-0.4406570E-05) number of electron 63.9999980 magnetization augmentation part 0.4988341 magnetization Broyden mixing: rms(total) = 0.60119E-03 rms(broyden)= 0.60080E-03 rms(prec ) = 0.72782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9991 8.3540 4.8415 2.7942 2.3838 1.9818 1.1343 1.1343 1.3410 1.1716 1.1716 1.0045 1.0045 0.9904 0.9904 0.9162 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.52372932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45601233 PAW double counting = 6638.68443104 -6540.77346756 entropy T*S EENTRO = 0.01908449 eigenvalues EBANDS = -668.92973874 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52638063 eV energy without entropy = -134.54546512 energy(sigma->0) = -134.53274213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.3546116E-04 (-0.4628808E-06) number of electron 63.9999980 magnetization augmentation part 0.4988894 magnetization Broyden mixing: rms(total) = 0.33573E-03 rms(broyden)= 0.33557E-03 rms(prec ) = 0.43541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0553 8.4316 5.3900 2.8640 2.4962 2.1067 2.1067 1.1357 1.1357 1.0217 1.0217 1.1763 1.1763 1.1045 0.9764 0.9764 0.9325 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.53195981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45643060 PAW double counting = 6639.19911293 -6541.28806704 entropy T*S EENTRO = 0.01908334 eigenvalues EBANDS = -668.92204324 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52641609 eV energy without entropy = -134.54549943 energy(sigma->0) = -134.53277720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.8535265E-04 (-0.9669498E-06) number of electron 63.9999980 magnetization augmentation part 0.4988457 magnetization Broyden mixing: rms(total) = 0.32436E-03 rms(broyden)= 0.32420E-03 rms(prec ) = 0.37853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0792 8.8305 5.9667 3.3280 2.5781 2.1767 1.5822 1.5822 1.1395 1.1395 1.0251 1.0251 1.1715 1.1715 1.0494 1.0494 0.9495 0.8306 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.53600670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45652110 PAW double counting = 6639.60361020 -6541.69245331 entropy T*S EENTRO = 0.01908282 eigenvalues EBANDS = -668.91828269 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52650145 eV energy without entropy = -134.54558427 energy(sigma->0) = -134.53286239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1578657E-04 (-0.1639886E-06) number of electron 63.9999980 magnetization augmentation part 0.4988388 magnetization Broyden mixing: rms(total) = 0.22337E-03 rms(broyden)= 0.22333E-03 rms(prec ) = 0.26082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0570 8.8588 6.1510 3.4307 2.5102 2.2978 1.1682 1.1682 1.5200 1.4659 1.4659 1.0510 1.0510 1.1927 1.1927 1.0594 0.8861 0.8861 0.8636 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.53975325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45663070 PAW double counting = 6639.54322775 -6541.63211737 entropy T*S EENTRO = 0.01908335 eigenvalues EBANDS = -668.91461555 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52651723 eV energy without entropy = -134.54560059 energy(sigma->0) = -134.53287835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7988147E-05 (-0.1642374E-06) number of electron 63.9999980 magnetization augmentation part 0.4988388 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1932.89503570 -Hartree energ DENC = -3672.54067553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45657475 PAW double counting = 6639.62448244 -6541.71349073 entropy T*S EENTRO = 0.01908310 eigenvalues EBANDS = -668.91352639 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52652522 eV energy without entropy = -134.54560832 energy(sigma->0) = -134.53288625 -------------------------------------------------------------------------------------------------------- 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 -72.5081 2 -71.8037 3 -71.8248 4 -93.4193 5 -93.0437 6 -93.1345 7 -92.5380 8 -92.5681 9 -92.5145 10 -80.4027 11 -40.2675 12 -40.2087 13 -40.2716 14 -40.1237 15 -40.1446 16 -40.2732 17 -40.3722 18 -40.2579 19 -44.7612 20 -39.5377 21 -39.5155 22 -39.8337 23 -39.7283 24 -39.7102 25 -39.6420 26 -39.6850 27 -39.6816 28 -42.6630 29 -42.1664 E-fermi : -4.9312 XC(G=0): -1.8554 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7858 2.00000 2 -20.2774 2.00000 3 -20.1162 2.00000 4 -19.4265 2.00000 5 -13.8550 2.00000 6 -13.1263 2.00000 7 -12.6181 2.00000 8 -12.5902 2.00000 9 -12.3590 2.00000 10 -11.2852 2.00000 11 -11.0915 2.00000 12 -10.7644 2.00000 13 -9.5055 2.00000 14 -9.2620 2.00000 15 -9.1936 2.00000 16 -8.7986 2.00000 17 -8.7650 2.00000 18 -8.3544 2.00000 19 -8.2522 2.00000 20 -8.0113 2.00000 21 -7.8725 2.00000 22 -7.7090 2.00000 23 -7.5187 2.00000 24 -7.4237 2.00000 25 -7.2358 2.00000 26 -7.1169 2.00000 27 -7.0614 2.00000 28 -6.9250 2.00000 29 -6.8305 2.00000 30 -5.9465 2.00000 31 -5.2907 2.02903 32 -5.0879 1.97138 33 -0.6204 -0.00000 34 -0.3779 -0.00000 35 -0.1020 -0.00000 36 0.1101 -0.00000 37 0.2901 -0.00000 38 0.3888 -0.00000 39 0.5267 0.00000 40 0.6281 0.00000 41 0.7142 0.00000 42 0.7619 0.00000 43 0.9221 0.00000 44 0.9682 0.00000 45 1.0349 0.00000 46 1.1054 0.00000 47 1.2123 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.7857 2.00000 2 -20.2774 2.00000 3 -20.1161 2.00000 4 -19.4264 2.00000 5 -13.8549 2.00000 6 -13.1263 2.00000 7 -12.6181 2.00000 8 -12.5901 2.00000 9 -12.3588 2.00000 10 -11.2851 2.00000 11 -11.0913 2.00000 12 -10.7643 2.00000 13 -9.5053 2.00000 14 -9.2619 2.00000 15 -9.1936 2.00000 16 -8.7985 2.00000 17 -8.7649 2.00000 18 -8.3543 2.00000 19 -8.2521 2.00000 20 -8.0113 2.00000 21 -7.8725 2.00000 22 -7.7090 2.00000 23 -7.5185 2.00000 24 -7.4235 2.00000 25 -7.2357 2.00000 26 -7.1169 2.00000 27 -7.0613 2.00000 28 -6.9249 2.00000 29 -6.8304 2.00000 30 -5.9463 2.00000 31 -5.2904 2.02917 32 -5.0878 1.97111 33 -0.6295 -0.00000 34 -0.3048 -0.00000 35 -0.0613 -0.00000 36 0.1158 -0.00000 37 0.2121 -0.00000 38 0.4429 0.00000 39 0.5149 0.00000 40 0.6823 0.00000 41 0.7808 0.00000 42 0.7954 0.00000 43 0.8447 0.00000 44 0.9255 0.00000 45 0.9659 0.00000 46 1.0394 0.00000 47 1.2324 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.7857 2.00000 2 -20.2774 2.00000 3 -20.1161 2.00000 4 -19.4264 2.00000 5 -13.8549 2.00000 6 -13.1263 2.00000 7 -12.6181 2.00000 8 -12.5901 2.00000 9 -12.3588 2.00000 10 -11.2852 2.00000 11 -11.0913 2.00000 12 -10.7643 2.00000 13 -9.5054 2.00000 14 -9.2619 2.00000 15 -9.1936 2.00000 16 -8.7985 2.00000 17 -8.7648 2.00000 18 -8.3543 2.00000 19 -8.2522 2.00000 20 -8.0112 2.00000 21 -7.8725 2.00000 22 -7.7090 2.00000 23 -7.5186 2.00000 24 -7.4236 2.00000 25 -7.2357 2.00000 26 -7.1170 2.00000 27 -7.0614 2.00000 28 -6.9250 2.00000 29 -6.8304 2.00000 30 -5.9461 2.00000 31 -5.2903 2.02921 32 -5.0875 1.97054 33 -0.6291 -0.00000 34 -0.3787 -0.00000 35 -0.0032 -0.00000 36 0.1310 -0.00000 37 0.2852 -0.00000 38 0.4066 0.00000 39 0.5028 0.00000 40 0.5965 0.00000 41 0.6714 0.00000 42 0.7643 0.00000 43 0.8517 0.00000 44 1.0338 0.00000 45 1.0547 0.00000 46 1.0964 0.00000 47 1.1728 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.7856 2.00000 2 -20.2773 2.00000 3 -20.1161 2.00000 4 -19.4264 2.00000 5 -13.8548 2.00000 6 -13.1262 2.00000 7 -12.6180 2.00000 8 -12.5901 2.00000 9 -12.3588 2.00000 10 -11.2850 2.00000 11 -11.0912 2.00000 12 -10.7641 2.00000 13 -9.5053 2.00000 14 -9.2618 2.00000 15 -9.1935 2.00000 16 -8.7984 2.00000 17 -8.7647 2.00000 18 -8.3542 2.00000 19 -8.2520 2.00000 20 -8.0112 2.00000 21 -7.8725 2.00000 22 -7.7090 2.00000 23 -7.5185 2.00000 24 -7.4234 2.00000 25 -7.2356 2.00000 26 -7.1170 2.00000 27 -7.0614 2.00000 28 -6.9250 2.00000 29 -6.8304 2.00000 30 -5.9461 2.00000 31 -5.2901 2.02928 32 -5.0874 1.97028 33 -0.6365 -0.00000 34 -0.3200 -0.00000 35 0.0388 -0.00000 36 0.1486 -0.00000 37 0.2691 -0.00000 38 0.4243 0.00000 39 0.5254 0.00000 40 0.5774 0.00000 41 0.7217 0.00000 42 0.8129 0.00000 43 0.8758 0.00000 44 0.9436 0.00000 45 0.9710 0.00000 46 1.0378 0.00000 47 1.0840 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 13.809 16.579 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.579 19.907 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.159 -0.003 -0.001 -9.890 -0.005 -0.001 -0.000 -0.000 -0.003 -7.110 -0.009 -0.005 -9.812 -0.014 -0.000 -0.000 -0.001 -0.009 -7.158 -0.001 -0.014 -9.888 0.000 0.000 -9.890 -0.005 -0.001 -13.005 -0.007 -0.001 -0.000 -0.000 -0.005 -9.812 -0.014 -0.007 -12.886 -0.021 -0.000 -0.000 -0.001 -0.014 -9.888 -0.001 -0.021 -13.003 total augmentation occupancy for first ion, spin component: 1 7.532 -3.449 -0.004 0.010 0.011 -0.001 -0.004 -0.004 -3.449 1.655 0.013 -0.005 -0.006 -0.000 0.003 0.003 -0.004 0.013 2.366 0.015 0.020 -0.434 -0.010 -0.005 0.010 -0.005 0.015 2.062 0.056 -0.010 -0.245 -0.034 0.011 -0.006 0.020 0.056 2.351 -0.005 -0.034 -0.429 -0.001 -0.000 -0.434 -0.010 -0.005 0.087 0.003 0.002 -0.004 0.003 -0.010 -0.245 -0.034 0.003 0.034 0.010 -0.004 0.003 -0.005 -0.034 -0.429 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2153.81753 -101.51423 -119.41026 208.42304 -67.68953 37.68458 Hartree 2489.28806 610.61331 572.64567 117.65905 -54.06446 29.74303 E(xc) -230.38593 -231.11702 -231.04251 0.13477 -0.00004 0.10321 Local -5284.08740 -1164.74654 -1104.54670 -320.68573 123.20239 -63.01015 n-local 108.69269 106.92942 104.38696 1.61105 0.60834 0.57938 augment -20.24629 -19.99346 -20.98909 -0.03420 0.16499 -0.26163 Kinetic 776.29208 791.56516 790.43544 -7.66926 -1.96803 -5.06765 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.1599746 -2.7940631 -3.0511894 -0.5612691 0.2536630 -0.2292398 in kB -0.8604097 -2.0724929 -2.2632160 -0.4163206 0.1881542 -0.1700384 external PRESSURE = -1.7320395 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 ----------------------------------------------------------------------------------------------- 0.718E+02 0.290E+02 -.189E+02 -.717E+02 -.280E+02 0.190E+02 -.125E-01 -.893E+00 0.429E-02 -.145E-03 0.358E-04 0.371E-04 -.685E+02 -.120E+02 -.306E+02 0.674E+02 0.126E+02 0.294E+02 0.107E+01 -.604E+00 0.129E+01 0.162E-03 0.698E-04 -.226E-04 -.149E+00 0.545E+02 0.735E+02 0.538E+01 -.538E+02 -.664E+02 -.543E+01 -.637E+00 -.706E+01 -.112E-04 -.122E-03 -.144E-03 0.434E+02 -.915E+02 -.108E+03 -.443E+02 0.929E+02 0.110E+03 0.888E+00 -.140E+01 -.233E+01 -.578E-04 0.179E-03 0.171E-04 0.132E+03 -.211E+01 0.194E+02 -.135E+03 0.248E+01 -.198E+02 0.235E+01 -.383E+00 0.369E+00 -.255E-03 0.424E-04 0.278E-07 -.346E+01 0.144E+03 -.145E+02 0.395E+01 -.146E+03 0.147E+02 -.495E+00 0.213E+01 -.259E+00 -.271E-04 -.217E-03 0.142E-04 -.870E+02 0.480E+00 0.122E+03 0.861E+02 -.120E+01 -.125E+03 0.954E+00 0.625E+00 0.211E+01 -.119E-03 -.243E-04 -.505E-03 -.118E+03 -.611E+02 -.333E+02 0.120E+03 0.617E+02 0.334E+02 -.172E+01 -.615E+00 -.761E-01 0.519E-03 0.194E-03 0.107E-03 0.193E+02 0.472E+02 -.130E+03 -.199E+02 -.479E+02 0.133E+03 0.625E+00 0.645E+00 -.246E+01 -.144E-03 -.110E-03 0.453E-03 -.328E+02 -.141E+03 0.823E+02 0.636E+02 0.140E+03 -.674E+02 -.306E+02 0.744E+00 -.148E+02 -.273E-03 -.209E-04 0.289E-04 0.255E+02 -.469E+02 -.146E+02 -.275E+02 0.496E+02 0.150E+02 0.181E+01 -.261E+01 -.299E+00 -.244E-04 -.224E-05 0.950E-05 -.120E+02 -.786E+01 -.482E+02 0.139E+02 0.739E+01 0.506E+02 -.199E+01 0.490E+00 -.245E+01 -.305E-04 0.165E-04 -.543E-05 0.254E+02 -.355E+02 0.365E+01 -.262E+02 0.385E+02 -.372E+01 0.779E+00 -.300E+01 0.615E-01 -.272E-04 -.129E-05 0.118E-04 0.292E+02 0.171E+02 -.261E+02 -.308E+02 -.186E+02 0.284E+02 0.160E+01 0.142E+01 -.224E+01 -.136E-04 0.181E-04 -.668E-05 0.231E+02 0.156E+02 0.364E+02 -.239E+02 -.169E+02 -.391E+02 0.765E+00 0.130E+01 0.268E+01 -.212E-04 0.512E-05 0.377E-04 -.119E+02 0.311E+02 0.289E+02 0.137E+02 -.316E+02 -.312E+02 -.189E+01 0.525E+00 0.233E+01 -.224E-04 -.279E-04 -.142E-04 0.253E+02 0.413E+02 0.530E+00 -.277E+02 -.433E+02 -.714E+00 0.233E+01 0.202E+01 0.189E+00 0.138E-04 0.145E-05 0.891E-05 -.110E+02 0.258E+02 -.371E+02 0.125E+02 -.263E+02 0.397E+02 -.155E+01 0.446E+00 -.265E+01 -.288E-04 -.441E-04 0.234E-04 0.281E+02 -.355E+02 0.102E+03 -.306E+02 0.372E+02 -.110E+03 0.232E+01 -.167E+01 0.788E+01 -.134E-04 -.533E-06 0.137E-05 -.169E+02 -.350E+02 0.363E+02 0.177E+02 0.376E+02 -.378E+02 -.699E+00 -.254E+01 0.156E+01 0.261E-04 -.141E-04 -.371E-04 -.261E+02 0.354E+02 0.317E+02 0.275E+02 -.378E+02 -.331E+02 -.125E+01 0.244E+01 0.136E+01 0.968E-05 0.314E-04 -.315E-04 -.289E+02 -.155E+02 0.274E+02 0.303E+02 0.161E+02 -.301E+02 -.138E+01 -.573E+00 0.265E+01 0.363E-04 -.238E-05 -.595E-05 -.306E+02 0.160E+02 -.240E+02 0.324E+02 -.179E+02 0.256E+02 -.179E+01 0.185E+01 -.164E+01 0.335E-04 0.217E-04 0.909E-05 -.102E+02 -.395E+02 -.221E+02 0.997E+01 0.421E+02 0.236E+02 0.267E+00 -.263E+01 -.152E+01 0.339E-04 -.209E-04 0.331E-04 0.206E+02 -.167E+02 -.309E+02 -.232E+02 0.183E+02 0.313E+02 0.256E+01 -.161E+01 -.456E+00 0.177E-04 0.704E-05 0.376E-04 -.166E+02 0.328E+01 -.453E+02 0.183E+02 -.304E+01 0.478E+02 -.167E+01 -.238E+00 -.250E+01 0.100E-04 0.152E-04 0.409E-04 0.331E+01 0.453E+02 -.156E+02 -.407E+01 -.482E+02 0.153E+02 0.763E+00 0.294E+01 0.360E+00 -.423E-05 0.420E-05 0.348E-04 0.241E+02 0.740E+02 0.434E+02 -.268E+02 -.801E+02 -.462E+02 0.286E+01 0.604E+01 0.277E+01 0.143E-04 0.239E-04 -.145E-04 0.267E+02 -.392E+02 0.740E+01 -.316E+02 0.441E+02 -.657E+01 0.496E+01 -.497E+01 -.823E+00 0.335E-04 -.374E-04 -.233E-04 ----------------------------------------------------------------------------------------------- 0.236E+02 0.735E+00 0.160E+02 0.711E-13 -.497E-13 -.124E-13 -.236E+02 -.737E+00 -.160E+02 -.310E-03 0.210E-04 0.951E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47382 5.42536 6.23171 0.052337 0.110126 0.043956 11.04805 5.99309 6.61499 0.042341 -0.017501 0.070421 8.80384 5.44374 5.01884 -0.199529 0.056317 0.015090 5.47560 6.81820 6.49805 0.020258 0.059962 -0.066268 2.74987 5.55895 5.93932 -0.067078 -0.013791 -0.005069 5.15660 3.80862 6.29107 -0.004100 -0.026632 0.022028 10.47735 5.77085 4.97746 0.022754 -0.094975 -0.048188 12.59227 6.72824 6.94230 0.012698 0.000802 -0.006856 10.07857 5.38495 7.93854 0.028201 0.000575 -0.023106 6.52797 7.13302 5.24764 0.180469 0.026137 -0.027805 4.61672 8.01613 6.64627 -0.190052 0.029391 0.168496 6.39978 6.58279 7.64394 -0.080832 0.021240 -0.071667 2.39107 7.00680 5.90677 0.003213 -0.012268 -0.009811 1.98590 4.87299 7.02156 -0.034021 -0.002882 0.005199 2.38912 4.92631 4.63628 -0.014801 -0.011194 -0.023505 6.08666 3.56195 5.14826 -0.002927 -0.000595 -0.008898 4.01679 2.84983 6.19650 -0.003712 -0.022268 0.005364 5.90112 3.59743 7.56677 0.005373 0.000690 -0.007894 6.23136 7.32232 4.34584 -0.192910 0.049589 0.001720 10.82663 7.01461 4.22533 0.033234 0.006280 -0.019640 11.09293 4.58204 4.31820 0.129887 -0.010261 -0.015667 13.26148 7.00063 5.63340 0.008951 0.008850 -0.007121 13.46737 5.82170 7.74474 0.024235 -0.011119 0.012026 12.46025 8.01553 7.68950 0.001523 0.023765 0.016760 8.82999 6.16977 8.16310 -0.010150 0.014981 -0.004855 10.92294 5.51526 9.16882 0.014210 0.001941 0.004163 9.71137 3.94861 7.76440 0.004760 -0.018388 -0.002101 8.40553 4.59805 4.62397 0.110771 -0.063794 -0.021736 8.08556 6.16785 5.13350 0.104897 -0.104976 0.004965 ----------------------------------------------------------------------------------- total drift: -0.009529 -0.002116 -0.020424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5265252198 eV energy without entropy= -134.5456083231 energy(sigma->0) = -134.53288625 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.172 2 0.969 2.200 0.006 3.176 3 0.960 2.253 0.013 3.226 4 0.682 0.971 0.263 1.916 5 0.693 0.990 0.167 1.850 6 0.693 0.992 0.165 1.850 7 0.679 0.989 0.245 1.913 8 0.691 0.994 0.171 1.855 9 0.690 0.987 0.169 1.847 10 1.242 2.959 0.010 4.211 11 0.153 0.001 0.000 0.153 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 0.151 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 0.152 0.001 0.000 0.152 21 0.152 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 0.151 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 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 0.154 0.004 0.000 0.159 -------------------------------------------------- tot 11.15 15.56 1.22 27.92 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.594 User time (sec): 147.443 System time (sec): 1.152 Elapsed time (sec): 148.744 Maximum memory used (kb): 1207380. Average memory used (kb): N/A Minor page faults: 162416 Major page faults: 0 Voluntary context switches: 2813