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 03:58:22 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 0.316 0.765 0.532- 6 1.58 4 1.58 5 1.58 3 1.83 2 0.338 0.311 0.536- 12 1.58 10 1.58 8 1.58 7 1.59 3 0.427 0.621 0.524- 9 1.42 11 1.45 1 1.83 4 0.320 0.842 0.394- 1 1.58 5 0.373 0.854 0.649- 1 1.58 6 0.169 0.719 0.567- 1 1.58 7 0.254 0.433 0.594- 2 1.59 8 0.330 0.199 0.648- 2 1.58 9 0.551 0.679 0.490- 3 1.42 10 0.267 0.268 0.401- 2 1.58 11 0.388 0.553 0.402- 3 1.45 12 0.492 0.331 0.510- 2 1.58 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) 0.315690000 0.765222340 0.531902800 0.337804470 0.310683250 0.536228380 0.426830540 0.620564520 0.524380760 0.319527660 0.841610330 0.393759380 0.372835380 0.854082650 0.649354070 0.169198180 0.718950530 0.566897130 0.254119250 0.432550450 0.594002940 0.329525500 0.198709060 0.648064090 0.551439400 0.678937120 0.489565990 0.267017450 0.267810490 0.401437750 0.388208170 0.553001840 0.401787800 0.492207750 0.330629180 0.509889680 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) 0.31569000 0.76522234 0.53190280 0.33780447 0.31068325 0.53622838 0.42683054 0.62056452 0.52438076 0.31952766 0.84161033 0.39375938 0.37283538 0.85408265 0.64935407 0.16919818 0.71895053 0.56689713 0.25411925 0.43255045 0.59400294 0.32952550 0.19870906 0.64806409 0.55143940 0.67893712 0.48956599 0.26701745 0.26781049 0.40143775 0.38820817 0.55300184 0.40178780 0.49220775 0.33062918 0.50988968 position of ions in cartesian coordinates (Angst): 3.15690000 7.65222340 5.31902800 3.37804470 3.10683250 5.36228380 4.26830540 6.20564520 5.24380760 3.19527660 8.41610330 3.93759380 3.72835380 8.54082650 6.49354070 1.69198180 7.18950530 5.66897130 2.54119250 4.32550450 5.94002940 3.29525500 1.98709060 6.48064090 5.51439400 6.78937120 4.89565990 2.67017450 2.67810490 4.01437750 3.88208170 5.53001840 4.01787800 4.92207750 3.30629180 5.09889680 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2276 Maximum index for augmentation-charges 4063 (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 : 920 total energy-change (2. order) : 0.7922080E+03 (-0.2604191E+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 = 1940.99734109 -Hartree energ DENC = -7433.20728200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71798094 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00772922 eigenvalues EBANDS = -464.10618952 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.20798995 eV energy without entropy = 792.21571917 energy(sigma->0) = 792.21056636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6922735E+03 (-0.6753302E+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 = 1940.99734109 -Hartree energ DENC = -7433.20728200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71798094 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00723791 eigenvalues EBANDS = -1156.39462588 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.93452071 eV energy without entropy = 99.92728280 energy(sigma->0) = 99.93210807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1632374E+03 (-0.1628635E+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 = 1940.99734109 -Hartree energ DENC = -7433.20728200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71798094 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00493842 eigenvalues EBANDS = -1319.62974933 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30290222 eV energy without entropy = -63.30784064 energy(sigma->0) = -63.30454836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4699297E+01 (-0.4687925E+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 = 1940.99734109 -Hartree energ DENC = -7433.20728200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71798094 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164910 eigenvalues EBANDS = -1324.33575693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.00219914 eV energy without entropy = -68.01384824 energy(sigma->0) = -68.00608218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.6597696E-01 (-0.6574552E-01) number of electron 76.0000455 magnetization augmentation part 12.0650093 magnetization Broyden mixing: rms(total) = 0.19855E+01 rms(broyden)= 0.19810E+01 rms(prec ) = 0.22720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7433.20728200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71798094 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1324.40168120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.06817610 eV energy without entropy = -68.07977251 energy(sigma->0) = -68.07204157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) : 0.4611162E+01 (-0.1881806E+01) number of electron 76.0000429 magnetization augmentation part 11.2351780 magnetization Broyden mixing: rms(total) = 0.10923E+01 rms(broyden)= 0.10916E+01 rms(prec ) = 0.11426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7532.51678825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32228582 PAW double counting = 6581.35278755 -6596.10047733 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1224.25626356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45701452 eV energy without entropy = -63.46861089 energy(sigma->0) = -63.46087998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) : 0.1504774E+00 (-0.9384512E-01) number of electron 76.0000429 magnetization augmentation part 11.2060184 magnetization Broyden mixing: rms(total) = 0.39880E+00 rms(broyden)= 0.39877E+00 rms(prec ) = 0.43191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 1.0624 1.6161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7544.60328413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19271321 PAW double counting = 8093.56594833 -8106.95492987 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1214.24842589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30653709 eV energy without entropy = -63.31813349 energy(sigma->0) = -63.31040256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4102992E-02 (-0.8904549E-02) number of electron 76.0000429 magnetization augmentation part 11.2081423 magnetization Broyden mixing: rms(total) = 0.13668E+00 rms(broyden)= 0.13667E+00 rms(prec ) = 0.15270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 2.3759 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7551.11090913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63523867 PAW double counting = 8892.44163905 -8905.04985411 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1208.95998986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30243410 eV energy without entropy = -63.31403050 energy(sigma->0) = -63.30629956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.9849434E-02 (-0.1816404E-02) number of electron 76.0000428 magnetization augmentation part 11.2035527 magnetization Broyden mixing: rms(total) = 0.32345E-01 rms(broyden)= 0.32333E-01 rms(prec ) = 0.38985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.4225 1.6706 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7556.45726413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97535396 PAW double counting = 9307.50904834 -9319.72829153 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1204.35257144 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31228353 eV energy without entropy = -63.32387993 energy(sigma->0) = -63.31614900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1900508E-02 (-0.5160134E-03) number of electron 76.0000428 magnetization augmentation part 11.2015958 magnetization Broyden mixing: rms(total) = 0.15443E-01 rms(broyden)= 0.15430E-01 rms(prec ) = 0.20159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 2.4744 1.8310 0.9626 0.9626 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7557.81938177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02365171 PAW double counting = 9271.58326280 -9283.77900184 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.06415622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31418404 eV energy without entropy = -63.32578044 energy(sigma->0) = -63.31804951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8566384E-03 (-0.6187756E-04) number of electron 76.0000428 magnetization augmentation part 11.2023889 magnetization Broyden mixing: rms(total) = 0.75024E-02 rms(broyden)= 0.74995E-02 rms(prec ) = 0.11953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.5337 2.0686 1.1489 1.1489 0.8377 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7558.11176912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02723186 PAW double counting = 9256.39522533 -9268.58240076 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.78476926 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31504068 eV energy without entropy = -63.32663708 energy(sigma->0) = -63.31890614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1346239E-02 (-0.3852598E-04) number of electron 76.0000428 magnetization augmentation part 11.2029527 magnetization Broyden mixing: rms(total) = 0.33353E-02 rms(broyden)= 0.33319E-02 rms(prec ) = 0.69603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 2.7445 2.4029 1.4815 1.0056 1.0056 0.8999 0.8999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7558.56940961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03244678 PAW double counting = 9234.95504918 -9247.14199091 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.33392363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31638692 eV energy without entropy = -63.32798331 energy(sigma->0) = -63.32025238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.9656290E-03 (-0.1459386E-04) number of electron 76.0000428 magnetization augmentation part 11.2026539 magnetization Broyden mixing: rms(total) = 0.34516E-02 rms(broyden)= 0.34509E-02 rms(prec ) = 0.51052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.9294 2.4273 1.8752 1.1369 1.1369 1.0161 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7558.96578888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03905141 PAW double counting = 9226.95518485 -9239.14494156 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.94229964 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31735255 eV energy without entropy = -63.32894894 energy(sigma->0) = -63.32121801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.7926663E-03 (-0.1774127E-04) number of electron 76.0000428 magnetization augmentation part 11.2018439 magnetization Broyden mixing: rms(total) = 0.17496E-02 rms(broyden)= 0.17483E-02 rms(prec ) = 0.29046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 3.2971 2.4717 2.2682 1.3233 1.0421 1.0421 0.8665 0.9550 0.9550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.28791676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04468354 PAW double counting = 9233.95693332 -9246.14784905 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.62543754 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31814521 eV energy without entropy = -63.32974161 energy(sigma->0) = -63.32201068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 755 total energy-change (2. order) :-0.3080248E-03 (-0.3439845E-05) number of electron 76.0000428 magnetization augmentation part 11.2022478 magnetization Broyden mixing: rms(total) = 0.74260E-03 rms(broyden)= 0.74170E-03 rms(prec ) = 0.15502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6614 4.1234 2.6472 2.2285 1.5328 1.0685 1.0685 1.1395 0.9609 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.36974082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04208737 PAW double counting = 9236.33200878 -9248.52021396 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.54403588 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31845324 eV energy without entropy = -63.33004963 energy(sigma->0) = -63.32231870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2115949E-03 (-0.1934897E-05) number of electron 76.0000428 magnetization augmentation part 11.2023015 magnetization Broyden mixing: rms(total) = 0.49550E-03 rms(broyden)= 0.49480E-03 rms(prec ) = 0.94877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7287 4.8291 2.6778 2.3248 1.8661 1.1513 1.1513 1.1023 1.1023 0.9293 0.9409 0.9409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.45818170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04180597 PAW double counting = 9236.61692998 -9248.80541728 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.45524308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31866483 eV energy without entropy = -63.33026123 energy(sigma->0) = -63.32253030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.1352712E-03 (-0.7912469E-06) number of electron 76.0000428 magnetization augmentation part 11.2023306 magnetization Broyden mixing: rms(total) = 0.28810E-03 rms(broyden)= 0.28798E-03 rms(prec ) = 0.55602E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 6.0368 2.9238 2.5064 2.1298 1.5100 1.1095 1.1095 1.0769 1.0769 0.9211 0.9211 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.49307647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04186747 PAW double counting = 9236.78533650 -9248.97360235 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.42076652 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31880010 eV energy without entropy = -63.33039650 energy(sigma->0) = -63.32266557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.9006943E-04 (-0.6088604E-06) number of electron 76.0000428 magnetization augmentation part 11.2022933 magnetization Broyden mixing: rms(total) = 0.17052E-03 rms(broyden)= 0.17039E-03 rms(prec ) = 0.30230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8818 6.4417 3.0447 2.5675 2.3669 1.6211 1.2483 1.2483 1.0422 1.0422 0.9336 0.9336 1.0373 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.52136028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04231819 PAW double counting = 9236.43617325 -9248.62479749 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.39266512 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31889017 eV energy without entropy = -63.33048657 energy(sigma->0) = -63.32275564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3857563E-04 (-0.2384085E-06) number of electron 76.0000428 magnetization augmentation part 11.2022947 magnetization Broyden mixing: rms(total) = 0.11814E-03 rms(broyden)= 0.11806E-03 rms(prec ) = 0.17571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 7.0201 3.5695 2.6663 2.2948 1.9504 1.4462 1.1233 1.1233 1.0829 1.0829 0.9288 0.9288 0.9167 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.52383985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04222782 PAW double counting = 9236.06203438 -9248.25073766 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.39005471 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31892875 eV energy without entropy = -63.33052515 energy(sigma->0) = -63.32279421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1482820E-04 (-0.1022998E-06) number of electron 76.0000428 magnetization augmentation part 11.2022934 magnetization Broyden mixing: rms(total) = 0.97826E-04 rms(broyden)= 0.97797E-04 rms(prec ) = 0.13121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8958 7.0465 3.7464 2.6306 2.2485 2.0441 1.2033 1.2033 1.1018 1.1018 0.9389 0.9389 1.1565 1.1565 0.9076 1.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.52579890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04219905 PAW double counting = 9236.16504603 -9248.35366019 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.38817083 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31894358 eV energy without entropy = -63.33053997 energy(sigma->0) = -63.32280904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7021870E-05 (-0.4766398E-07) number of electron 76.0000428 magnetization augmentation part 11.2022934 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1940.99734109 -Hartree energ DENC = -7559.52745396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04226059 PAW double counting = 9236.19793821 -9248.38657222 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.38656449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31895060 eV energy without entropy = -63.33054700 energy(sigma->0) = -63.32281606 -------------------------------------------------------------------------------------------------------- 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 -96.0956 2 -95.7787 3 -76.8347 4 -86.0728 5 -86.0865 6 -86.1552 7 -85.6729 8 -85.5057 9 -86.3962 10 -85.6429 11 -86.3424 12 -85.6432 E-fermi : -6.2800 XC(G=0): -2.1570 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7343 2.00000 2 -30.7436 2.00000 3 -30.5134 2.00000 4 -30.1053 2.00000 5 -30.0668 2.00000 6 -29.8509 2.00000 7 -29.6993 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0.36115 0.12462 -0.02103 Local -2271.37225 -9531.34604 -966.66043 -235.04756 -12.72046 318.72757 n-local -302.86561 -309.75072 -304.43179 1.97008 3.47708 -0.93488 augment 149.78683 153.90366 150.09437 -2.97536 -1.91189 0.21240 Kinetic 1608.39215 1643.79395 1615.87664 -22.32985 -18.37457 1.98141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4867598 -9.1484474 -10.7583456 1.3816254 -0.5658477 0.0017214 in kB -16.8016488 -14.6574350 -17.2367774 2.2136088 -0.9065883 0.0027580 external PRESSURE = -16.2319538 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.345E+02 -.410E+02 -.221E+02 -.336E+02 0.406E+02 0.217E+02 -.704E+00 0.410E+00 0.286E+00 0.418E-04 0.932E-04 0.667E-04 0.104E+02 0.622E+02 -.173E+02 -.108E+02 -.638E+02 0.178E+02 0.190E+00 0.137E+01 -.385E+00 0.161E-03 -.485E-04 0.556E-04 -.469E+02 0.173E+02 -.198E+03 0.419E+02 -.355E+02 0.231E+03 0.506E+01 0.181E+02 -.332E+02 -.172E-04 0.104E-04 0.245E-03 0.576E+02 -.220E+03 0.347E+03 -.562E+02 0.244E+03 -.392E+03 -.149E+01 -.243E+02 0.446E+02 0.949E-04 0.128E-03 -.954E-05 -.948E+02 -.194E+03 -.327E+03 0.113E+03 0.223E+03 0.365E+03 -.184E+02 -.289E+02 -.379E+02 0.137E-03 0.913E-04 0.948E-04 0.413E+03 -.164E+02 -.109E+03 -.461E+03 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0.210E-03 -.460E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15690 7.65222 5.31903 0.210162 0.053804 -0.099344 3.37804 3.10683 5.36228 -0.215127 -0.222187 0.205249 4.26831 6.20565 5.24381 -0.001929 -0.069995 -0.030823 3.19528 8.41610 3.93759 -0.084234 0.136881 -0.021111 3.72835 8.54083 6.49354 0.005334 -0.000490 -0.019697 1.69198 7.18951 5.66897 -0.016364 -0.096481 -0.045007 2.54119 4.32550 5.94003 0.129183 -0.048796 0.120411 3.29526 1.98709 6.48064 -0.141816 -0.240905 -0.086272 5.51439 6.78937 4.89566 0.132529 0.156641 0.001335 2.67017 2.67810 4.01438 0.043054 -0.163743 -0.014950 3.88208 5.53002 4.01788 -0.076357 0.302197 -0.055479 4.92208 3.30629 5.09890 0.015565 0.193073 0.045688 ----------------------------------------------------------------------------------- total drift: -0.013280 -0.001862 -0.015815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.3189505978 eV energy without entropy= -63.3305469955 energy(sigma->0) = -63.32281606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.945 0.492 2.075 2 0.613 0.955 0.556 2.124 3 1.062 1.837 0.038 2.937 4 1.476 3.747 0.006 5.229 5 1.476 3.746 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.474 3.754 0.006 5.235 8 1.474 3.753 0.006 5.233 9 1.494 3.645 0.011 5.150 10 1.474 3.751 0.006 5.232 11 1.494 3.644 0.010 5.148 12 1.475 3.751 0.006 5.233 -------------------------------------------------- tot 15.63 37.28 1.15 54.05 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 180.276 User time (sec): 178.784 System time (sec): 1.492 Elapsed time (sec): 180.610 Maximum memory used (kb): 911252. Average memory used (kb): N/A Minor page faults: 171911 Major page faults: 0 Voluntary context switches: 3895