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 2024.09.20 04:33:09 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 F 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 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.300 0.751 0.544- 5 1.59 6 1.59 4 1.59 3 1.73 2 0.285 0.430 0.540- 8 1.58 7 1.58 10 1.59 3 1.73 3 0.354 0.587 0.531- 9 1.44 2 1.73 1 1.73 4 0.316 0.830 0.407- 1 1.59 5 0.384 0.830 0.653- 1 1.59 6 0.147 0.744 0.584- 1 1.59 7 0.146 0.452 0.614- 2 1.58 8 0.376 0.330 0.622- 2 1.58 9 0.493 0.589 0.495- 3 1.44 10 0.257 0.364 0.398- 2 1.59 11 0.533 0.337 0.380- 12 1.42 12 0.634 0.329 0.480- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.300033260 0.751145740 0.543576010 0.284512850 0.429514700 0.539936820 0.353693050 0.587428840 0.531192420 0.316387030 0.829663460 0.406673690 0.383574620 0.830039890 0.652775400 0.146817100 0.744311610 0.584116530 0.146433700 0.451966360 0.613879230 0.376328650 0.330179200 0.621827180 0.493133640 0.589014210 0.494813770 0.256677860 0.363782800 0.398263560 0.533306820 0.336692200 0.379744390 0.633505180 0.329012770 0.480471680 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*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 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= -0.229E-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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30003326 0.75114574 0.54357601 0.28451285 0.42951470 0.53993682 0.35369305 0.58742884 0.53119242 0.31638703 0.82966346 0.40667369 0.38357462 0.83003989 0.65277540 0.14681710 0.74431161 0.58411653 0.14643370 0.45196636 0.61387923 0.37632865 0.33017920 0.62182718 0.49313364 0.58901421 0.49481377 0.25667786 0.36378280 0.39826356 0.53330682 0.33669220 0.37974439 0.63350518 0.32901277 0.48047168 position of ions in cartesian coordinates (Angst): 3.00033260 7.51145740 5.43576010 2.84512850 4.29514700 5.39936820 3.53693050 5.87428840 5.31192420 3.16387030 8.29663460 4.06673690 3.83574620 8.30039890 6.52775400 1.46817100 7.44311610 5.84116530 1.46433700 4.51966360 6.13879230 3.76328650 3.30179200 6.21827180 4.93133640 5.89014210 4.94813770 2.56677860 3.63782800 3.98263560 5.33306820 3.36692200 3.79744390 6.33505180 3.29012770 4.80471680 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2295 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8029384E+03 (-0.2579106E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7101.01895980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40149950 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00894729 eigenvalues EBANDS = -443.18581653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.93844086 eV energy without entropy = 802.92949357 energy(sigma->0) = 802.93545843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6957462E+03 (-0.6797228E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7101.01895980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40149950 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00192733 eigenvalues EBANDS = -1138.92114807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.19223471 eV energy without entropy = 107.19416203 energy(sigma->0) = 107.19287715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1670587E+03 (-0.1661862E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7101.01895980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40149950 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00517932 eigenvalues EBANDS = -1305.98695871 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.86646930 eV energy without entropy = -59.87164861 energy(sigma->0) = -59.86819574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5151955E+01 (-0.5133037E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7101.01895980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40149950 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02334866 eigenvalues EBANDS = -1311.15708290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01842414 eV energy without entropy = -65.04177280 energy(sigma->0) = -65.02620703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6147791E-01 (-0.6134113E-01) number of electron 75.9999855 magnetization augmentation part 11.8910309 magnetization Broyden mixing: rms(total) = 0.20614E+01 rms(broyden)= 0.20522E+01 rms(prec ) = 0.23451E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7101.01895980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40149950 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02337084 eigenvalues EBANDS = -1311.21858298 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.07990205 eV energy without entropy = -65.10327288 energy(sigma->0) = -65.08769233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5084494E+01 (-0.1764443E+01) number of electron 75.9999865 magnetization augmentation part 11.2025392 magnetization Broyden mixing: rms(total) = 0.10996E+01 rms(broyden)= 0.10989E+01 rms(prec ) = 0.11611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3576 1.3576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7189.00770620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31539993 PAW double counting = 6525.59356129 -6539.72957511 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1221.83008938 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.99540763 eV energy without entropy = -60.00700394 energy(sigma->0) = -59.99927307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.2854025E+00 (-0.1051530E+00) number of electron 75.9999865 magnetization augmentation part 11.1566118 magnetization Broyden mixing: rms(total) = 0.41692E+00 rms(broyden)= 0.41685E+00 rms(prec ) = 0.45072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 1.0730 1.7523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7203.69435093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36554265 PAW double counting = 8053.57591294 -8066.67533073 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1208.94478098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71000508 eV energy without entropy = -59.72160151 energy(sigma->0) = -59.71387056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1125150E-01 (-0.1551217E-01) number of electron 75.9999865 magnetization augmentation part 11.1571112 magnetization Broyden mixing: rms(total) = 0.13165E+00 rms(broyden)= 0.13162E+00 rms(prec ) = 0.14758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.3377 1.1313 1.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7210.77896749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83822660 PAW double counting = 8865.55909189 -8878.03307944 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.94702709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69875358 eV energy without entropy = -59.71035000 energy(sigma->0) = -59.70261906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.8660824E-02 (-0.2291954E-02) number of electron 75.9999865 magnetization augmentation part 11.1581572 magnetization Broyden mixing: rms(total) = 0.34815E-01 rms(broyden)= 0.34737E-01 rms(prec ) = 0.41489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.4060 1.4413 1.0214 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7215.26762326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10839143 PAW double counting = 9158.55101435 -9170.76016731 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1199.00203159 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70741441 eV energy without entropy = -59.71901084 energy(sigma->0) = -59.71127988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1665652E-02 (-0.4531590E-03) number of electron 75.9999865 magnetization augmentation part 11.1561167 magnetization Broyden mixing: rms(total) = 0.19569E-01 rms(broyden)= 0.19566E-01 rms(prec ) = 0.24264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4466 2.4181 1.7955 1.0148 1.0148 0.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7216.43095304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15549953 PAW double counting = 9147.78126388 -9159.97241402 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.90547838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70908006 eV energy without entropy = -59.72067649 energy(sigma->0) = -59.71294554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1755188E-02 (-0.1676247E-03) number of electron 75.9999865 magnetization augmentation part 11.1559805 magnetization Broyden mixing: rms(total) = 0.71643E-02 rms(broyden)= 0.71488E-02 rms(prec ) = 0.11365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.3271 2.3271 1.1746 1.0178 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7217.21049504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17246803 PAW double counting = 9118.78658106 -9130.97009214 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.15229912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71083525 eV energy without entropy = -59.72243168 energy(sigma->0) = -59.71470072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1343340E-02 (-0.3381350E-04) number of electron 75.9999865 magnetization augmentation part 11.1559543 magnetization Broyden mixing: rms(total) = 0.27379E-02 rms(broyden)= 0.27332E-02 rms(prec ) = 0.62685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 2.8772 2.4642 1.4984 1.1179 0.9956 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7217.79096603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18495869 PAW double counting = 9106.04582394 -9118.22783945 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.58715771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71217859 eV energy without entropy = -59.72377502 energy(sigma->0) = -59.71604406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1216420E-02 (-0.1307582E-04) number of electron 75.9999865 magnetization augmentation part 11.1557051 magnetization Broyden mixing: rms(total) = 0.22889E-02 rms(broyden)= 0.22883E-02 rms(prec ) = 0.40930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 2.7323 2.3672 1.8870 1.1301 1.0229 1.0229 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7218.33907721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19484548 PAW double counting = 9099.46518420 -9111.64688417 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.05046528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71339501 eV energy without entropy = -59.72499144 energy(sigma->0) = -59.71726049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6519731E-03 (-0.4772886E-05) number of electron 75.9999865 magnetization augmentation part 11.1556147 magnetization Broyden mixing: rms(total) = 0.94349E-03 rms(broyden)= 0.94305E-03 rms(prec ) = 0.25452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 3.1533 2.4426 2.2466 1.3751 0.9701 0.9701 1.0873 1.0873 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7218.57453612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19708317 PAW double counting = 9104.54234855 -9116.72329600 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.81864855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71404698 eV energy without entropy = -59.72564342 energy(sigma->0) = -59.71791246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5566858E-03 (-0.5591513E-05) number of electron 75.9999865 magnetization augmentation part 11.1556988 magnetization Broyden mixing: rms(total) = 0.63503E-03 rms(broyden)= 0.63390E-03 rms(prec ) = 0.13058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 3.9801 2.6168 2.2892 1.7566 0.9650 0.9650 1.0734 1.0734 1.0482 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7218.88751283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19897569 PAW double counting = 9105.03635234 -9117.21640459 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.50901624 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71460367 eV energy without entropy = -59.72620010 energy(sigma->0) = -59.71846914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1427314E-03 (-0.1165023E-05) number of electron 75.9999865 magnetization augmentation part 11.1556909 magnetization Broyden mixing: rms(total) = 0.36832E-03 rms(broyden)= 0.36801E-03 rms(prec ) = 0.80085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 5.0703 2.8671 2.4332 1.8644 0.9638 0.9638 1.1887 1.1887 1.0984 0.9410 0.8191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7218.98858023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19932969 PAW double counting = 9105.23805305 -9117.41829101 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.40825987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71474640 eV energy without entropy = -59.72634284 energy(sigma->0) = -59.71861188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1055281E-03 (-0.7448581E-06) number of electron 75.9999865 magnetization augmentation part 11.1556515 magnetization Broyden mixing: rms(total) = 0.29421E-03 rms(broyden)= 0.29402E-03 rms(prec ) = 0.50644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7762 5.6384 2.7895 2.4027 2.0077 1.3354 1.3354 0.9628 0.9628 1.0061 1.0061 0.9990 0.8688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7219.03923771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19959748 PAW double counting = 9105.71528617 -9117.89577979 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.35772005 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71485192 eV energy without entropy = -59.72644836 energy(sigma->0) = -59.71871740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.6004998E-04 (-0.2716192E-06) number of electron 75.9999865 magnetization augmentation part 11.1556475 magnetization Broyden mixing: rms(total) = 0.10540E-03 rms(broyden)= 0.10534E-03 rms(prec ) = 0.26873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 6.7986 3.3883 2.6974 2.4739 1.7386 0.9632 0.9632 1.2093 1.2093 1.0654 0.9865 0.9865 0.8014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7219.05323775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19959696 PAW double counting = 9105.01378872 -9117.19435927 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.34370261 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71491197 eV energy without entropy = -59.72650841 energy(sigma->0) = -59.71877745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.4206529E-04 (-0.2803246E-06) number of electron 75.9999865 magnetization augmentation part 11.1556540 magnetization Broyden mixing: rms(total) = 0.11627E-03 rms(broyden)= 0.11623E-03 rms(prec ) = 0.15514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9272 7.0114 3.5981 2.5947 2.2515 1.9951 1.3176 1.3176 0.9656 0.9656 1.1045 1.1045 1.0325 0.9169 0.8055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7219.06100424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19942570 PAW double counting = 9104.76000501 -9116.94050840 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.33587410 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71495404 eV energy without entropy = -59.72655048 energy(sigma->0) = -59.71881952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1043796E-04 (-0.6697152E-07) number of electron 75.9999865 magnetization augmentation part 11.1556464 magnetization Broyden mixing: rms(total) = 0.60424E-04 rms(broyden)= 0.60370E-04 rms(prec ) = 0.90319E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0036 7.6356 4.1581 2.7337 2.4509 2.1749 1.5709 0.9629 0.9629 1.2598 1.1580 1.1580 1.1115 0.9576 0.9576 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7219.06323946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19947077 PAW double counting = 9105.12741983 -9117.30786213 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.33375545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71496448 eV energy without entropy = -59.72656092 energy(sigma->0) = -59.71882996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.6647252E-05 (-0.5081617E-07) number of electron 75.9999865 magnetization augmentation part 11.1556464 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1598.91890175 -Hartree energ DENC = -7219.06371188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19942477 PAW double counting = 9105.02007788 -9117.20048604 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.33327781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71497113 eV energy without entropy = -59.72656756 energy(sigma->0) = -59.71883661 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6942 2 -95.7075 3 -75.1363 4 -85.6670 5 -85.6686 6 -85.8143 7 -85.8075 8 -85.7253 9 -86.1836 10 -85.6974 11 -87.2782 12 -87.1875 E-fermi : -6.4251 XC(G=0): -2.2115 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.825E+01 0.927E+00 0.455E+01 0.000E+00 0.284E-13 -.171E-12 0.826E+01 -.917E+00 -.453E+01 0.543E-03 0.529E-03 -.399E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00033 7.51146 5.43576 -0.004941 -0.040561 0.013093 2.84513 4.29515 5.39937 0.071841 0.063262 -0.004652 3.53693 5.87429 5.31192 -0.094201 0.155755 0.050919 3.16387 8.29663 4.06674 0.006263 -0.045407 0.037911 3.83575 8.30040 6.52775 -0.038705 -0.015994 -0.016162 1.46817 7.44312 5.84117 0.069496 0.036438 -0.023079 1.46434 4.51966 6.13879 -0.140658 -0.030296 0.028347 3.76329 3.30179 6.21827 0.020582 0.003709 0.056557 4.93134 5.89014 4.94814 -0.018551 -0.043794 -0.017387 2.56678 3.63783 3.98264 -0.021729 0.013486 -0.029604 5.33307 3.36692 3.79744 0.069740 -0.068094 -0.070364 6.33505 3.29013 4.80472 0.080863 -0.028502 -0.025579 ----------------------------------------------------------------------------------- total drift: 0.014265 0.010100 0.015372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7149711254 eV energy without entropy= -59.7265675643 energy(sigma->0) = -59.71883661 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.625 0.955 0.508 2.088 2 0.625 0.959 0.512 2.096 3 0.975 2.101 0.020 3.096 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.750 0.006 5.231 8 1.475 3.750 0.006 5.231 9 1.492 3.640 0.010 5.142 10 1.475 3.749 0.006 5.230 11 1.509 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.23 1.11 53.92 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 177.024 User time (sec): 175.564 System time (sec): 1.460 Elapsed time (sec): 177.382 Maximum memory used (kb): 914160. Average memory used (kb): N/A Minor page faults: 155728 Major page faults: 0 Voluntary context switches: 4008