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 23:07:11 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 0.182 0.509 0.566- 5 1.96 6 2.21 2 0.861 0.423 0.517- 9 1.83 8 2.02 3 0.912 0.979 0.421- 4 0.039 0.829 0.718- 5 0.066 0.510 0.493- 13 1.51 22 1.64 14 1.71 1 1.96 8 2.12 6 0.270 0.361 0.556- 18 1.42 1 2.21 7 0.966 0.242 0.369- 29 1.46 8 0.948 0.532 0.587- 14 1.45 22 1.58 24 1.65 23 1.67 2 2.02 5 2.12 9 0.792 0.386 0.637- 26 1.41 2 1.83 10 0.853 0.591 0.280- 11 0.946 0.804 0.871- 12 0.251 0.643 0.517- 13 0.088 0.633 0.485- 5 1.51 14 0.017 0.450 0.607- 23 0.67 8 1.45 5 1.71 15 0.065 0.441 0.351- 16 0.312 0.336 0.414- 17 0.178 0.259 0.536- 18 0.329 0.346 0.647- 6 1.42 19 0.993 0.835 0.332- 20 0.829 0.487 0.357- 21 0.120 0.253 0.261- 22 0.964 0.546 0.458- 8 1.58 5 1.64 23 0.001 0.430 0.654- 14 0.67 8 1.67 24 0.915 0.644 0.656- 8 1.65 25 0.697 0.457 0.680- 26 0.799 0.402 0.753- 9 1.41 27 0.721 0.263 0.653- 28 0.867 0.061 0.283- 29 0.984 0.150 0.445- 7 1.46 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) 0.182433130 0.508771140 0.565957330 0.861342750 0.423139910 0.517166000 0.912114160 0.978651860 0.421328220 0.038688970 0.829324910 0.718017590 0.065688690 0.510094190 0.492531830 0.269909600 0.361211980 0.556331110 0.965501320 0.242273720 0.369406470 0.947609000 0.531694390 0.587084190 0.792253880 0.386389590 0.637062300 0.852762290 0.590686140 0.280381180 0.945720490 0.803591740 0.871061280 0.251485890 0.642702230 0.517412990 0.087825970 0.633022890 0.484673840 0.017414910 0.450120520 0.606663440 0.065301720 0.441045690 0.350717270 0.311634420 0.336168070 0.414349830 0.177909330 0.259357770 0.535731560 0.329019180 0.346140160 0.647298380 0.993289120 0.835196950 0.332058300 0.829118290 0.487271280 0.357350890 0.119505290 0.252900220 0.260912390 0.964087840 0.546456110 0.458175570 0.000954400 0.429541410 0.654487080 0.914791420 0.643915280 0.655876720 0.697463320 0.457247570 0.680358190 0.798746530 0.401980490 0.752819900 0.720744730 0.263030350 0.653076420 0.867222740 0.061106920 0.283415950 0.983896340 0.149763760 0.444712570 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) 0.18243313 0.50877114 0.56595733 0.86134275 0.42313991 0.51716600 0.91211416 0.97865186 0.42132822 0.03868897 0.82932491 0.71801759 0.06568869 0.51009419 0.49253183 0.26990960 0.36121198 0.55633111 0.96550132 0.24227372 0.36940647 0.94760900 0.53169439 0.58708419 0.79225388 0.38638959 0.63706230 0.85276229 0.59068614 0.28038118 0.94572049 0.80359174 0.87106128 0.25148589 0.64270223 0.51741299 0.08782597 0.63302289 0.48467384 0.01741491 0.45012052 0.60666344 0.06530172 0.44104569 0.35071727 0.31163442 0.33616807 0.41434983 0.17790933 0.25935777 0.53573156 0.32901918 0.34614016 0.64729838 0.99328912 0.83519695 0.33205830 0.82911829 0.48727128 0.35735089 0.11950529 0.25290022 0.26091239 0.96408784 0.54645611 0.45817557 0.00095440 0.42954141 0.65448708 0.91479142 0.64391528 0.65587672 0.69746332 0.45724757 0.68035819 0.79874653 0.40198049 0.75281990 0.72074473 0.26303035 0.65307642 0.86722274 0.06110692 0.28341595 0.98389634 0.14976376 0.44471257 position of ions in cartesian coordinates (Angst): 2.73649695 6.10525368 6.79148796 12.92014125 5.07767892 6.20599200 13.68171240 11.74382232 5.05593864 0.58033455 9.95189892 8.61621108 0.98533035 6.12113028 5.91038196 4.04864400 4.33454376 6.67597332 14.48251980 2.90728464 4.43287764 14.21413500 6.38033268 7.04501028 11.88380820 4.63667508 7.64474760 12.79143435 7.08823368 3.36457416 14.18580735 9.64310088 10.45273536 3.77228835 7.71242676 6.20895588 1.31738955 7.59627468 5.81608608 0.26122365 5.40144624 7.27996128 0.97952580 5.29254828 4.20860724 4.67451630 4.03401684 4.97219796 2.66863995 3.11229324 6.42877872 4.93528770 4.15368192 7.76758056 14.89933680 10.02236340 3.98469960 12.43677435 5.84725536 4.28821068 1.79257935 3.03480264 3.13094868 14.46131760 6.55747332 5.49810684 0.01431600 5.15449692 7.85384496 13.72187130 7.72698336 7.87052064 10.46194980 5.48697084 8.16429828 11.98119795 4.82376588 9.03383880 10.81117095 3.15636420 7.83691704 13.00834110 0.73328304 3.40099140 14.75844510 1.79716512 5.33655084 -------------------------------------------------------------------------------------------------------- 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 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2424 Maximum index for augmentation-charges 4332 (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 : 408 total energy-change (2. order) : 0.3429883E+03 (-0.1506646E+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 = 1028.31343187 -Hartree energ DENC = -2661.63001788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.64075796 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01133839 eigenvalues EBANDS = -273.98991688 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 342.98829823 eV energy without entropy = 342.99963662 energy(sigma->0) = 342.99207769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3327852E+03 (-0.3198394E+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 = 1028.31343187 -Hartree energ DENC = -2661.63001788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.64075796 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01527073 eigenvalues EBANDS = -606.80171808 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10.20310615 eV energy without entropy = 10.18783542 energy(sigma->0) = 10.19801591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.9965336E+02 (-0.9150155E+02) 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 = 1028.31343187 -Hartree energ DENC = -2661.63001788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.64075796 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.03004814 eigenvalues EBANDS = -706.46986018 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.45025855 eV energy without entropy = -89.48030669 energy(sigma->0) = -89.46027459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.1047911E+02 (-0.9804549E+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 = 1028.31343187 -Hartree energ DENC = -2661.63001788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.64075796 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06090257 eigenvalues EBANDS = -716.97982306 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.92936700 eV energy without entropy = -99.99026956 energy(sigma->0) = -99.94966785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.4662816E+00 (-0.4623896E+00) number of electron 64.0000016 magnetization augmentation part 0.6313758 magnetization Broyden mixing: rms(total) = 0.21395E+01 rms(broyden)= 0.21382E+01 rms(prec ) = 0.26579E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2661.63001788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.64075796 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06071760 eigenvalues EBANDS = -717.44591969 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39564860 eV energy without entropy = -100.45636620 energy(sigma->0) = -100.41588780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1066165E+01 (-0.4588172E+01) number of electron 64.0000017 magnetization augmentation part -1.2509583 magnetization Broyden mixing: rms(total) = 0.32673E+01 rms(broyden)= 0.32647E+01 rms(prec ) = 0.42313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3560 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2768.50076101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.06865382 PAW double counting = 2334.30622406 -2234.97357603 entropy T*S EENTRO = -0.00239301 eigenvalues EBANDS = -617.31938435 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.46181322 eV energy without entropy = -101.45942021 energy(sigma->0) = -101.46101555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.9179254E+01 (-0.1474508E+01) number of electron 64.0000005 magnetization augmentation part 0.1178360 magnetization Broyden mixing: rms(total) = 0.14561E+01 rms(broyden)= 0.14514E+01 rms(prec ) = 0.18955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5040 0.7384 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2723.10789696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.07578438 PAW double counting = 2445.82716451 -2346.08864676 entropy T*S EENTRO = 0.01956225 eigenvalues EBANDS = -651.96795002 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.28255930 eV energy without entropy = -92.30212155 energy(sigma->0) = -92.28908005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.2629538E+01 (-0.6654563E+00) number of electron 64.0000026 magnetization augmentation part -0.0366143 magnetization Broyden mixing: rms(total) = 0.12566E+01 rms(broyden)= 0.12538E+01 rms(prec ) = 0.16866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4913 0.9263 0.3008 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2725.30320737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.74988279 PAW double counting = 2728.41913241 -2628.72998545 entropy T*S EENTRO = 0.03642651 eigenvalues EBANDS = -647.78469343 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65302123 eV energy without entropy = -89.68944775 energy(sigma->0) = -89.66516341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) : 0.8216708E+00 (-0.1733616E+00) number of electron 64.0000004 magnetization augmentation part -0.0115025 magnetization Broyden mixing: rms(total) = 0.10716E+01 rms(broyden)= 0.10678E+01 rms(prec ) = 0.13971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 1.6525 0.4828 0.2662 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2730.49647120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.11655831 PAW double counting = 2859.90229745 -2760.23805221 entropy T*S EENTRO = -0.06234430 eigenvalues EBANDS = -642.01276175 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.83135040 eV energy without entropy = -88.76900610 energy(sigma->0) = -88.81056896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1297180E+01 (-0.2963244E+00) number of electron 64.0000011 magnetization augmentation part 0.0826122 magnetization Broyden mixing: rms(total) = 0.85078E+00 rms(broyden)= 0.84885E+00 rms(prec ) = 0.11522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.8642 0.4445 0.4445 0.2256 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2746.99598198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.22570718 PAW double counting = 3237.53748583 -3137.89725216 entropy T*S EENTRO = 0.07567166 eigenvalues EBANDS = -625.43922425 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.53417042 eV energy without entropy = -87.60984208 energy(sigma->0) = -87.55939430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.5024339E+00 (-0.4959572E-01) number of electron 64.0000009 magnetization augmentation part -0.4340926 magnetization Broyden mixing: rms(total) = 0.12963E+01 rms(broyden)= 0.12934E+01 rms(prec ) = 0.16951E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6078 1.9364 0.6293 0.3603 0.3603 0.2207 0.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2756.90072931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.78528417 PAW double counting = 3413.08879583 -3313.48882618 entropy T*S EENTRO = -0.10237564 eigenvalues EBANDS = -615.37330867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.03173648 eV energy without entropy = -86.92936084 energy(sigma->0) = -86.99761127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1325038E+00 (-0.2430167E+00) number of electron 64.0000012 magnetization augmentation part 0.0068435 magnetization Broyden mixing: rms(total) = 0.55258E+00 rms(broyden)= 0.54681E+00 rms(prec ) = 0.75983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6571 1.8767 1.0695 0.5367 0.3832 0.3832 0.2096 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2755.51868022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83133395 PAW double counting = 3463.88845226 -3364.26468443 entropy T*S EENTRO = -0.01074151 eigenvalues EBANDS = -616.78433607 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.89923272 eV energy without entropy = -86.88849121 energy(sigma->0) = -86.89565221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1895159E+00 (-0.1164575E-01) number of electron 64.0000016 magnetization augmentation part -0.3121988 magnetization Broyden mixing: rms(total) = 0.50665E+00 rms(broyden)= 0.50345E+00 rms(prec ) = 0.63777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6131 1.9146 1.0743 0.4373 0.4373 0.3468 0.3468 0.2068 0.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2759.80334384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.95378226 PAW double counting = 3475.83912574 -3376.23037582 entropy T*S EENTRO = -0.16063475 eigenvalues EBANDS = -612.26769372 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.70971682 eV energy without entropy = -86.54908208 energy(sigma->0) = -86.65617191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1899597E-01 (-0.1087872E+00) number of electron 64.0000014 magnetization augmentation part -0.0245047 magnetization Broyden mixing: rms(total) = 0.46314E+00 rms(broyden)= 0.46125E+00 rms(prec ) = 0.65004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 2.0886 1.3438 0.6385 0.4230 0.4230 0.4379 0.4379 0.2048 0.1405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2758.29094137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.90813241 PAW double counting = 3485.25218682 -3385.63075515 entropy T*S EENTRO = -0.01755769 eigenvalues EBANDS = -613.90920112 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.72871279 eV energy without entropy = -86.71115510 energy(sigma->0) = -86.72286022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.8045884E-01 (-0.2527220E-01) number of electron 64.0000016 magnetization augmentation part -0.2033398 magnetization Broyden mixing: rms(total) = 0.24491E+00 rms(broyden)= 0.24400E+00 rms(prec ) = 0.33764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6619 1.9567 1.6392 0.7512 0.4608 0.4608 0.4110 0.4110 0.1405 0.2087 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2761.66989889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.02181338 PAW double counting = 3501.36123691 -3401.72835223 entropy T*S EENTRO = -0.16495717 eigenvalues EBANDS = -610.42751924 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.64825394 eV energy without entropy = -86.48329677 energy(sigma->0) = -86.59326822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1262065E-01 (-0.3546011E-01) number of electron 64.0000012 magnetization augmentation part -0.2649533 magnetization Broyden mixing: rms(total) = 0.41627E+00 rms(broyden)= 0.41461E+00 rms(prec ) = 0.53757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 1.9632 1.6830 0.9846 0.5357 0.5357 0.4273 0.4273 0.3440 0.1406 0.2053 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2762.12565254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.00897487 PAW double counting = 3487.90618227 -3388.27610891 entropy T*S EENTRO = -0.16371492 eigenvalues EBANDS = -609.96997867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.66087459 eV energy without entropy = -86.49715967 energy(sigma->0) = -86.60630295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2644105E-01 (-0.1648784E-01) number of electron 64.0000015 magnetization augmentation part -0.1435665 magnetization Broyden mixing: rms(total) = 0.85747E-01 rms(broyden)= 0.82366E-01 rms(prec ) = 0.11658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.0052 2.0052 1.2173 0.6113 0.5108 0.5108 0.4216 0.4216 0.3504 0.1406 0.2048 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2762.51486338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.00869016 PAW double counting = 3480.99739102 -3381.35909952 entropy T*S EENTRO = -0.12336673 eigenvalues EBANDS = -609.60260839 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.63443353 eV energy without entropy = -86.51106680 energy(sigma->0) = -86.59331129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.1757397E-01 (-0.9230668E-03) number of electron 64.0000014 magnetization augmentation part -0.1424825 magnetization Broyden mixing: rms(total) = 0.62324E-01 rms(broyden)= 0.62152E-01 rms(prec ) = 0.90246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7614 2.2409 1.9470 1.5522 0.7262 0.7262 0.4223 0.4223 0.4933 0.4933 0.3441 0.1406 0.2049 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2763.38559596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.02279569 PAW double counting = 3474.81431185 -3375.17047063 entropy T*S EENTRO = -0.12854294 eigenvalues EBANDS = -608.76392882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.65200751 eV energy without entropy = -86.52346457 energy(sigma->0) = -86.60915986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5346754E-02 (-0.1281897E-02) number of electron 64.0000014 magnetization augmentation part -0.1890394 magnetization Broyden mixing: rms(total) = 0.95049E-01 rms(broyden)= 0.94689E-01 rms(prec ) = 0.12340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7748 2.1512 1.9683 1.9683 0.7705 0.7705 0.4222 0.4222 0.4983 0.4983 0.4888 0.3581 0.1406 0.2049 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2764.58815805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.06191487 PAW double counting = 3472.65493844 -3373.01020809 entropy T*S EENTRO = -0.15476995 eigenvalues EBANDS = -607.58049478 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.65735426 eV energy without entropy = -86.50258431 energy(sigma->0) = -86.60576428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1546703E-02 (-0.7094931E-03) number of electron 64.0000014 magnetization augmentation part -0.1628958 magnetization Broyden mixing: rms(total) = 0.13094E-01 rms(broyden)= 0.12210E-01 rms(prec ) = 0.19205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 2.6089 2.6089 1.6516 1.3395 0.6955 0.6955 0.4217 0.4217 0.4972 0.4972 0.4375 0.3573 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2764.98258367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.07003709 PAW double counting = 3470.40722713 -3370.76060322 entropy T*S EENTRO = -0.14087079 eigenvalues EBANDS = -607.21153080 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.65890097 eV energy without entropy = -86.51803018 energy(sigma->0) = -86.61194404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.9233588E-02 (-0.1295967E-02) number of electron 64.0000015 magnetization augmentation part -0.1308722 magnetization Broyden mixing: rms(total) = 0.13636E+00 rms(broyden)= 0.13606E+00 rms(prec ) = 0.18069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 2.7914 2.7914 1.5910 1.5910 0.8125 0.8125 0.4229 0.4229 0.4996 0.4996 0.4831 0.4308 0.3553 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2765.44529276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.07385823 PAW double counting = 3467.05712179 -3367.40705081 entropy T*S EENTRO = -0.12079392 eigenvalues EBANDS = -606.78540037 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.66813455 eV energy without entropy = -86.54734063 energy(sigma->0) = -86.62786991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2415127E-02 (-0.2631914E-02) number of electron 64.0000014 magnetization augmentation part -0.1862421 magnetization Broyden mixing: rms(total) = 0.80697E-01 rms(broyden)= 0.79925E-01 rms(prec ) = 0.10683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 3.8077 2.4926 1.8542 1.4923 0.8411 0.8411 0.7884 0.4222 0.4222 0.4923 0.4923 0.4232 0.4232 0.3499 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.01488801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08974905 PAW double counting = 3467.06529369 -3367.41637806 entropy T*S EENTRO = -0.15405268 eigenvalues EBANDS = -606.19486673 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.66571943 eV energy without entropy = -86.51166675 energy(sigma->0) = -86.61436854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.2674688E-02 (-0.2719479E-03) number of electron 64.0000014 magnetization augmentation part -0.1684640 magnetization Broyden mixing: rms(total) = 0.17057E-01 rms(broyden)= 0.16985E-01 rms(prec ) = 0.22831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9724 4.0839 2.4967 2.0946 1.4809 1.4809 0.8003 0.8003 0.6846 0.4224 0.4224 0.4898 0.4898 0.4371 0.4371 0.3519 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.14647790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08658649 PAW double counting = 3467.57340257 -3367.92339721 entropy T*S EENTRO = -0.14454253 eigenvalues EBANDS = -606.07338885 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.66839412 eV energy without entropy = -86.52385159 energy(sigma->0) = -86.62021327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1653058E-02 (-0.3541680E-04) number of electron 64.0000014 magnetization augmentation part -0.1655090 magnetization Broyden mixing: rms(total) = 0.16191E-01 rms(broyden)= 0.16175E-01 rms(prec ) = 0.20916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 4.6824 2.3859 2.3859 1.7757 1.3665 0.8580 0.8580 0.7464 0.6318 0.4223 0.4223 0.4913 0.4913 0.4313 0.4313 0.3516 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.24448703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08412312 PAW double counting = 3468.38330513 -3368.73278772 entropy T*S EENTRO = -0.14266956 eigenvalues EBANDS = -605.97695442 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67004717 eV energy without entropy = -86.52737762 energy(sigma->0) = -86.62249066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7448097E-03 (-0.3292905E-04) number of electron 64.0000014 magnetization augmentation part -0.1643434 magnetization Broyden mixing: rms(total) = 0.41721E-02 rms(broyden)= 0.39598E-02 rms(prec ) = 0.52703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 5.4459 2.8376 2.1760 1.6134 1.6007 1.0209 1.0209 0.8042 0.8042 0.4223 0.4223 0.5865 0.4911 0.4911 0.4319 0.4319 0.3516 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.34096540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08327295 PAW double counting = 3468.91120437 -3369.26054431 entropy T*S EENTRO = -0.14226236 eigenvalues EBANDS = -605.88092053 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67079198 eV energy without entropy = -86.52852963 energy(sigma->0) = -86.62337120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.6869847E-03 (-0.9374337E-05) number of electron 64.0000014 magnetization augmentation part -0.1661959 magnetization Broyden mixing: rms(total) = 0.66390E-02 rms(broyden)= 0.66271E-02 rms(prec ) = 0.91009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 5.9391 3.1070 2.3457 1.7564 1.7564 1.0120 1.0120 0.8950 0.8950 0.8792 0.4223 0.4223 0.5671 0.4912 0.4912 0.4317 0.4317 0.3516 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.41147878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08340197 PAW double counting = 3469.16552221 -3369.51490859 entropy T*S EENTRO = -0.14347164 eigenvalues EBANDS = -605.80996745 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67147897 eV energy without entropy = -86.52800733 energy(sigma->0) = -86.62365509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.3463228E-03 (-0.2300910E-04) number of electron 64.0000014 magnetization augmentation part -0.1621908 magnetization Broyden mixing: rms(total) = 0.12049E-01 rms(broyden)= 0.11997E-01 rms(prec ) = 0.15764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 6.2750 3.4528 2.3617 2.0361 1.5334 1.5334 1.0585 1.0585 0.8059 0.8059 0.6629 0.4223 0.4223 0.5746 0.4914 0.4914 0.4316 0.4316 0.3516 0.1406 0.2049 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.42890274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08277521 PAW double counting = 3469.22625249 -3369.57561491 entropy T*S EENTRO = -0.14093651 eigenvalues EBANDS = -605.79482214 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67182529 eV energy without entropy = -86.53088878 energy(sigma->0) = -86.62484646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.1512467E-03 (-0.5884974E-05) number of electron 64.0000014 magnetization augmentation part -0.1631828 magnetization Broyden mixing: rms(total) = 0.47770E-02 rms(broyden)= 0.47649E-02 rms(prec ) = 0.64471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2275 6.8325 3.7588 2.4047 2.4047 1.6532 1.6532 1.0676 1.0676 0.9532 0.8095 0.8095 0.6833 0.4223 0.4223 0.1406 0.2049 0.1848 0.4914 0.4914 0.5607 0.3516 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.44793952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08262002 PAW double counting = 3468.98332380 -3369.33268313 entropy T*S EENTRO = -0.14158696 eigenvalues EBANDS = -605.77513405 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67197654 eV energy without entropy = -86.53038958 energy(sigma->0) = -86.62478088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1430665E-03 (-0.5678027E-05) number of electron 64.0000014 magnetization augmentation part -0.1655411 magnetization Broyden mixing: rms(total) = 0.44484E-02 rms(broyden)= 0.44081E-02 rms(prec ) = 0.57693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 7.0274 3.9859 2.6678 2.3769 1.6315 1.6315 1.2011 1.2011 0.8950 0.8950 0.8040 0.8040 0.7046 0.4223 0.4223 0.1406 0.2049 0.1848 0.4914 0.4914 0.5630 0.3516 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.47103562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08300777 PAW double counting = 3468.81270095 -3369.16219001 entropy T*S EENTRO = -0.14297916 eigenvalues EBANDS = -605.75104684 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67211960 eV energy without entropy = -86.52914044 energy(sigma->0) = -86.62445988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.4902287E-04 (-0.1398963E-05) number of electron 64.0000014 magnetization augmentation part -0.1648941 magnetization Broyden mixing: rms(total) = 0.10080E-02 rms(broyden)= 0.99850E-03 rms(prec ) = 0.14037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 7.4684 4.6435 2.9068 2.1778 2.1778 1.5313 1.5313 1.0798 1.0798 0.9487 0.9487 0.8225 0.8225 0.6932 0.4223 0.4223 0.1406 0.2049 0.1848 0.4914 0.4914 0.5640 0.3516 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.47371287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08304995 PAW double counting = 3468.82082395 -3369.17030320 entropy T*S EENTRO = -0.14261182 eigenvalues EBANDS = -605.74883794 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67216863 eV energy without entropy = -86.52955681 energy(sigma->0) = -86.62463135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.4102758E-04 (-0.5580092E-06) number of electron 64.0000014 magnetization augmentation part -0.1644314 magnetization Broyden mixing: rms(total) = 0.10669E-02 rms(broyden)= 0.10585E-02 rms(prec ) = 0.13690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 7.8733 5.1407 3.1453 2.4257 2.2382 1.6175 1.6175 1.0766 1.0766 0.9923 0.9923 0.8958 0.8292 0.8292 0.6888 0.4223 0.4223 0.1406 0.2049 0.1848 0.4914 0.4914 0.5638 0.3516 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.47384844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08297221 PAW double counting = 3468.86140283 -3369.21085115 entropy T*S EENTRO = -0.14232564 eigenvalues EBANDS = -605.74898277 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67220965 eV energy without entropy = -86.52988401 energy(sigma->0) = -86.62476777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1266166E-04 (-0.2753451E-06) number of electron 64.0000014 magnetization augmentation part -0.1646137 magnetization Broyden mixing: rms(total) = 0.29007E-03 rms(broyden)= 0.28176E-03 rms(prec ) = 0.37180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 8.0985 5.4701 3.2751 2.6883 1.8762 1.8475 1.8475 1.4643 1.0814 1.0814 0.9668 0.9668 0.9104 0.8279 0.8279 0.6877 0.4223 0.4223 0.1406 0.2049 0.1848 0.4914 0.4914 0.5638 0.3516 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.47475926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08294717 PAW double counting = 3468.85338770 -3369.20283382 entropy T*S EENTRO = -0.14242674 eigenvalues EBANDS = -605.74796067 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67222232 eV energy without entropy = -86.52979558 energy(sigma->0) = -86.62474674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6024349E-05 (-0.9703912E-07) number of electron 64.0000014 magnetization augmentation part -0.1646137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1028.31343187 -Hartree energ DENC = -2766.47344782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08286051 PAW double counting = 3468.85183353 -3369.20127312 entropy T*S EENTRO = -0.14235899 eigenvalues EBANDS = -605.74926576 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.67222834 eV energy without entropy = -86.52986935 energy(sigma->0) = -86.62477534 -------------------------------------------------------------------------------------------------------- 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 -73.1572 2 -72.7490 3 -74.2821 4 -96.1073 5 -93.7354 6 -94.2981 7 -94.6507 8 -95.6436 9 -93.1513 10 -78.9392 11 -40.0556 12 -41.2006 13 -40.3452 14 -47.9085 15 -40.6822 16 -39.9267 17 -39.8549 18 -41.9548 19 -41.1315 20 -40.7592 21 -39.6531 22 -42.5463 23 -45.7306 24 -42.4937 25 -39.1410 26 -40.6024 27 -39.1799 28 -41.0883 29 -41.0743 E-fermi : -4.8122 XC(G=0): -2.3101 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-------------------------------------------------------------------------------------------------------- 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 13.850 16.630 0.001 0.001 0.002 0.003 0.006 0.003 16.630 19.971 0.001 0.001 0.002 0.004 0.008 0.003 0.001 0.001 -7.267 0.012 -0.010 -10.062 0.019 -0.015 0.001 0.001 0.012 -7.232 0.000 0.019 -10.008 0.000 0.002 0.002 -0.010 0.000 -7.271 -0.015 0.000 -10.067 0.003 0.004 -10.062 0.019 -0.015 -13.280 0.029 -0.023 0.006 0.008 0.019 -10.008 0.000 0.029 -13.198 0.000 0.003 0.003 -0.015 0.000 -10.067 -0.023 0.000 -13.289 total augmentation occupancy for first ion, spin component: 1 4.011 -1.251 -0.235 -0.292 -0.189 0.047 0.060 0.076 -1.251 0.587 0.217 0.334 0.087 -0.027 -0.049 -0.045 -0.235 0.217 1.375 0.127 -0.182 -0.157 -0.004 0.025 -0.292 0.334 0.127 1.643 0.127 -0.004 -0.125 -0.034 -0.189 0.087 -0.182 0.127 1.563 0.026 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------------------------------------------------------------------------------------- Total -20.8283360 -30.2432737 -17.1203190 -4.6064421 -7.8338361 4.9835251 in kB -15.4493925 -22.4329109 -12.6989755 -3.4168228 -5.8107382 3.6965235 external PRESSURE = -16.8604263 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 ----------------------------------------------------------------------------------------------- -.121E+03 -.365E+02 -.457E+02 0.121E+03 0.420E+02 0.576E+02 0.225E+01 -.639E+01 -.126E+02 -.784E-04 0.410E-03 0.581E-03 0.870E+02 0.479E+02 0.406E+02 -.850E+02 -.494E+02 -.583E+02 -.113E+01 0.286E+01 0.208E+02 0.541E-03 -.120E-02 0.184E-02 0.285E+02 0.207E+02 0.673E+01 -.303E+02 -.221E+02 0.639E+00 0.212E+01 0.153E+01 -.103E+02 0.712E-03 0.312E-03 0.986E-03 -.216E+02 -.347E+02 -.387E+02 0.245E+02 0.359E+02 0.357E+02 -.445E+01 -.165E+01 0.473E+01 0.950E-04 0.185E-03 -.374E-04 -.468E+02 0.102E+00 0.637E+02 0.477E+02 0.560E+01 -.609E+02 0.602E+01 -.415E+01 -.808E+01 0.813E-03 0.155E-03 0.947E-03 -.798E+02 0.444E+02 -.289E+01 0.811E+02 -.469E+02 0.345E+01 -.589E+01 0.283E+01 -.540E+01 -.226E-03 -.167E-03 0.131E-03 -.112E+01 0.265E+02 0.632E+02 -.139E+01 -.258E+02 -.637E+02 0.293E+01 0.186E+00 -.131E+01 0.546E-03 -.126E-02 0.346E-03 0.306E+02 -.787E+02 -.879E+02 -.328E+02 0.789E+02 0.802E+02 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-.660E-04 0.141E-04 -.264E+01 0.273E+02 -.912E+00 0.351E+01 -.267E+02 0.141E+01 0.113E+01 0.101E+01 0.348E+00 -.366E-04 -.103E-03 0.981E-05 -.288E+02 0.929E+01 -.258E+02 0.319E+02 -.985E+01 0.296E+02 -.224E+01 0.465E+00 -.275E+01 -.431E-04 -.438E-04 0.532E-04 -.104E+02 0.547E+00 0.140E+02 0.936E+01 0.742E+00 -.133E+02 -.118E+00 0.240E+00 0.162E+00 0.171E-03 0.458E-03 0.263E-03 0.287E+02 0.201E+02 0.767E+01 -.278E+02 -.177E+02 -.897E+01 0.293E+00 0.895E+00 -.620E+00 -.284E-03 -.128E-02 0.983E-03 -.159E+02 0.733E+01 0.178E+02 0.148E+02 -.737E+01 -.172E+02 -.342E+00 -.176E-01 0.215E+00 0.530E-04 -.144E-03 0.561E-04 0.602E+01 -.204E+02 0.279E+02 -.808E+01 0.217E+02 -.317E+02 0.113E+01 -.468E+00 0.251E+01 0.477E-03 -.550E-05 0.621E-03 -.573E+01 0.271E+02 -.503E+02 0.122E+01 -.335E+02 0.630E+02 0.908E+00 0.323E+01 -.496E+01 0.985E-04 0.550E-04 0.105E-03 0.160E+02 -.284E+02 -.231E+02 -.158E+02 0.289E+02 0.237E+02 0.889E+00 -.184E+01 -.108E+01 0.317E-03 0.378E-03 0.268E-03 0.352E+02 -.118E+02 -.144E+02 -.354E+02 0.122E+02 0.136E+02 0.144E+01 -.729E+00 -.732E+00 0.303E-05 -.134E-04 0.121E-03 0.107E+02 0.154E+01 -.422E+02 -.915E+01 -.937E+00 0.476E+02 0.280E+00 -.457E+00 -.340E+01 0.249E-04 0.102E-04 0.155E-04 0.257E+02 0.244E+02 -.896E+01 -.249E+02 -.238E+02 0.836E+01 0.102E+01 0.119E+01 -.282E+00 0.583E-05 -.954E-04 0.675E-04 0.159E+02 -.107E+01 0.241E+02 -.150E+02 0.204E+00 -.223E+02 0.285E+00 -.550E-01 0.466E+00 0.159E-03 -.104E-03 0.239E-03 -.104E+02 0.179E+02 -.113E+02 0.114E+02 -.215E+02 0.144E+02 -.549E+00 0.255E+01 -.190E+01 0.286E-04 -.286E-03 0.424E-04 ----------------------------------------------------------------------------------------------- 0.874E+01 0.170E+02 0.835E+01 0.338E-13 0.533E-13 -.355E-14 -.874E+01 -.170E+02 -.834E+01 0.552E-02 -.147E-02 0.100E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.73650 6.10525 6.79149 1.880774 -0.864725 -0.685595 12.92014 5.07768 6.20599 0.829151 1.345157 3.126748 13.68171 11.74382 5.05594 0.363770 0.160874 -2.898107 0.58033 9.95190 8.61621 -1.549118 -0.489294 1.728000 0.98533 6.12113 5.91038 6.938538 1.544242 -5.362131 4.04864 4.33454 6.67597 -4.553555 0.338348 -4.845058 14.48252 2.90728 4.43288 0.432959 0.877154 -1.821606 14.21413 6.38033 7.04501 -7.008906 -0.075922 -1.088315 11.88381 4.63668 7.64475 -3.856359 -1.261581 -1.378295 12.79143 7.08823 3.36457 -0.746799 -3.537023 2.821075 14.18581 9.64310 10.45274 1.488455 0.288701 -1.996039 3.77229 7.71243 6.20896 -1.419814 -2.435170 0.676816 1.31739 7.59627 5.81609 -0.497464 0.127813 -0.382480 0.26122 5.40145 7.27996 4.123303 0.211366 -3.545033 0.97953 5.29255 4.20861 -0.311774 0.810577 2.374536 4.67452 4.03402 4.97220 -0.571520 0.692610 2.769911 2.66864 3.11229 6.42878 2.000759 1.639118 0.842403 4.93529 4.15368 7.76758 0.835334 -0.098354 1.077015 14.89934 10.02236 3.98470 -1.118187 1.529321 0.883239 12.43677 5.84726 4.28821 1.139064 3.339442 -1.917025 1.79258 3.03480 3.13095 -1.418329 -0.062680 0.820144 14.46132 6.55747 5.49811 -0.928797 0.813875 -1.260585 0.01432 5.15450 7.85384 -3.601823 -3.140938 7.706454 13.72187 7.72698 7.87052 1.101411 -1.339644 -0.500376 10.46195 5.48697 8.16430 1.150220 -0.275297 -1.548146 11.98120 4.82377 9.03384 1.881369 0.141886 1.937008 10.81117 3.15636 7.83692 1.869392 1.735516 -0.887217 13.00834 0.73328 3.40099 1.162255 -0.922557 2.224821 14.75845 1.79717 5.33655 0.385691 -1.092814 1.127838 ----------------------------------------------------------------------------------- total drift: 0.000448 0.007723 0.020276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -86.6722283409 eV energy without entropy= -86.5298693515 energy(sigma->0) = -86.62477534 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.068 1.760 0.003 2.831 2 1.054 1.853 0.006 2.913 3 1.139 1.554 0.000 2.693 4 0.947 0.451 0.004 1.402 5 0.710 0.941 0.153 1.804 6 0.705 0.781 0.068 1.553 7 0.902 0.570 0.034 1.506 8 0.693 0.871 0.197 1.762 9 0.677 0.897 0.123 1.697 10 1.319 2.544 0.001 3.863 11 0.105 0.000 0.000 0.105 12 0.092 0.000 0.000 0.092 13 0.144 0.001 0.000 0.145 14 0.185 0.005 0.000 0.190 15 0.110 0.000 0.000 0.110 16 0.118 0.000 0.000 0.118 17 0.119 0.000 0.000 0.119 18 0.153 0.001 0.000 0.154 19 0.090 0.000 0.000 0.090 20 0.085 0.000 0.000 0.085 21 0.103 0.000 0.000 0.103 22 0.144 0.001 0.000 0.145 23 0.179 0.003 0.000 0.182 24 0.123 0.000 0.000 0.123 25 0.127 0.000 0.000 0.127 26 0.156 0.001 0.000 0.157 27 0.120 0.000 0.000 0.120 28 0.093 0.000 0.000 0.093 29 0.150 0.001 0.000 0.151 -------------------------------------------------- tot 11.61 12.24 0.59 24.43 total amount of memory used by VASP MPI-rank0 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. 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): 30.102 User time (sec): 28.524 System time (sec): 1.578 Elapsed time (sec): 30.223 Maximum memory used (kb): 1214796. Average memory used (kb): N/A Minor page faults: 195180 Major page faults: 0 Voluntary context switches: 410