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 0.303 0.746 0.540- 6 1.58 5 1.58 4 1.59 3 1.73 2 0.295 0.427 0.536- 7 1.59 8 1.59 10 1.60 3 1.73 3 0.366 0.585 0.527- 9 1.44 1 1.73 2 1.73 4 0.318 0.824 0.403- 1 1.59 5 0.382 0.825 0.651- 1 1.58 6 0.149 0.738 0.577- 1 1.58 7 0.159 0.462 0.611- 2 1.59 8 0.373 0.320 0.625- 2 1.59 9 0.507 0.598 0.504- 3 1.44 10 0.253 0.362 0.397- 2 1.60 11 0.502 0.356 0.397- 12 1.43 12 0.617 0.330 0.479- 11 1.43 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) 0.302802480 0.745568940 0.539802650 0.294941690 0.426869370 0.536371400 0.365781390 0.584801630 0.527476120 0.318112820 0.824414280 0.403158740 0.382420730 0.824954090 0.651212420 0.149306480 0.738261720 0.577370780 0.158989880 0.461987250 0.610581060 0.372718580 0.320194080 0.624664770 0.507411300 0.598014410 0.504193050 0.253304540 0.361902370 0.396587700 0.501897750 0.355983290 0.397186090 0.616716080 0.329800370 0.478665970 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) 0.30280248 0.74556894 0.53980265 0.29494169 0.42686937 0.53637140 0.36578139 0.58480163 0.52747612 0.31811282 0.82441428 0.40315874 0.38242073 0.82495409 0.65121242 0.14930648 0.73826172 0.57737078 0.15898988 0.46198725 0.61058106 0.37271858 0.32019408 0.62466477 0.50741130 0.59801441 0.50419305 0.25330454 0.36190237 0.39658770 0.50189775 0.35598329 0.39718609 0.61671608 0.32980037 0.47866597 position of ions in cartesian coordinates (Angst): 3.02802480 7.45568940 5.39802650 2.94941690 4.26869370 5.36371400 3.65781390 5.84801630 5.27476120 3.18112820 8.24414280 4.03158740 3.82420730 8.24954090 6.51212420 1.49306480 7.38261720 5.77370780 1.58989880 4.61987250 6.10581060 3.72718580 3.20194080 6.24664770 5.07411300 5.98014410 5.04193050 2.53304540 3.61902370 3.96587700 5.01897750 3.55983290 3.97186090 6.16716080 3.29800370 4.78665970 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2277 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 : 896 total energy-change (2. order) : 0.8046505E+03 (-0.2578863E+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 = 1775.43034367 -Hartree energ DENC = -7277.78337787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52718043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00568514 eigenvalues EBANDS = -441.34320751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.65049252 eV energy without entropy = 804.64480738 energy(sigma->0) = 804.64859747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6984626E+03 (-0.6812909E+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 = 1775.43034367 -Hartree energ DENC = -7277.78337787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52718043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00755838 eigenvalues EBANDS = -1139.80771309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.18786019 eV energy without entropy = 106.18030181 energy(sigma->0) = 106.18534073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1661200E+03 (-0.1656937E+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 = 1775.43034367 -Hartree energ DENC = -7277.78337787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52718043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1305.92158824 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93212386 eV energy without entropy = -59.93357334 energy(sigma->0) = -59.93260702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4952881E+01 (-0.4939288E+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 = 1775.43034367 -Hartree energ DENC = -7277.78337787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52718043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01282536 eigenvalues EBANDS = -1310.88584490 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88500464 eV energy without entropy = -64.89783000 energy(sigma->0) = -64.88927976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5758199E-01 (-0.5748994E-01) number of electron 76.0000037 magnetization augmentation part 11.8790837 magnetization Broyden mixing: rms(total) = 0.20544E+01 rms(broyden)= 0.20450E+01 rms(prec ) = 0.23435E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7277.78337787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52718043 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01283819 eigenvalues EBANDS = -1310.94343971 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94258663 eV energy without entropy = -64.95542482 energy(sigma->0) = -64.94686603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5153657E+01 (-0.1776755E+01) number of electron 76.0000035 magnetization augmentation part 11.1985270 magnetization Broyden mixing: rms(total) = 0.10822E+01 rms(broyden)= 0.10815E+01 rms(prec ) = 0.11437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 1.3523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7363.95213280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36234647 PAW double counting = 6508.46973275 -6522.56305189 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1223.28026781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.78892936 eV energy without entropy = -59.80052582 energy(sigma->0) = -59.79279485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2649614E+00 (-0.1228215E+00) number of electron 76.0000035 magnetization augmentation part 11.1513002 magnetization Broyden mixing: rms(total) = 0.42035E+00 rms(broyden)= 0.42028E+00 rms(prec ) = 0.45470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 1.0979 1.7394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7378.47318317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42344249 PAW double counting = 7988.96740866 -8002.02695717 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1210.58912257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52396796 eV energy without entropy = -59.53556431 energy(sigma->0) = -59.52783341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1838689E-01 (-0.1697771E-01) number of electron 76.0000036 magnetization augmentation part 11.1556079 magnetization Broyden mixing: rms(total) = 0.12899E+00 rms(broyden)= 0.12896E+00 rms(prec ) = 0.14544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 2.3129 1.1162 1.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7384.86073037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87246933 PAW double counting = 8784.03633805 -8796.46946162 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1205.25864028 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50558108 eV energy without entropy = -59.51717744 energy(sigma->0) = -59.50944653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6148965E-02 (-0.2305045E-02) number of electron 76.0000036 magnetization augmentation part 11.1542766 magnetization Broyden mixing: rms(total) = 0.34879E-01 rms(broyden)= 0.34795E-01 rms(prec ) = 0.41936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.3856 1.4374 1.0107 0.9159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7389.20689823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14735653 PAW double counting = 9073.35360214 -9085.54413739 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -1201.43609763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51173004 eV energy without entropy = -59.52332711 energy(sigma->0) = -59.51559573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1984958E-02 (-0.5621732E-03) number of electron 76.0000036 magnetization augmentation part 11.1522317 magnetization Broyden mixing: rms(total) = 0.18058E-01 rms(broyden)= 0.18053E-01 rms(prec ) = 0.23420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.4016 1.7685 1.0128 1.0128 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7390.37124535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19776833 PAW double counting = 9067.45883434 -9079.62357500 entropy T*S EENTRO = 0.01159808 eigenvalues EBANDS = -1200.34994287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51371500 eV energy without entropy = -59.52531309 energy(sigma->0) = -59.51758103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1586150E-02 (-0.1287553E-03) number of electron 76.0000036 magnetization augmentation part 11.1532193 magnetization Broyden mixing: rms(total) = 0.66822E-02 rms(broyden)= 0.66711E-02 rms(prec ) = 0.11770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 2.4018 2.1029 1.1293 0.9801 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7390.95229435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20833635 PAW double counting = 9046.79093817 -9058.94472283 entropy T*S EENTRO = 0.01159922 eigenvalues EBANDS = -1199.79200517 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51530115 eV energy without entropy = -59.52690037 energy(sigma->0) = -59.51916756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1276054E-02 (-0.2263598E-04) number of electron 76.0000036 magnetization augmentation part 11.1528445 magnetization Broyden mixing: rms(total) = 0.29787E-02 rms(broyden)= 0.29764E-02 rms(prec ) = 0.72598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 2.7146 2.4868 1.4537 1.0795 0.9368 0.9728 0.9728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7391.49567236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22299238 PAW double counting = 9038.00713431 -9050.16113279 entropy T*S EENTRO = 0.01160084 eigenvalues EBANDS = -1199.26434705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51657721 eV energy without entropy = -59.52817805 energy(sigma->0) = -59.52044415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1369635E-02 (-0.1802508E-04) number of electron 76.0000036 magnetization augmentation part 11.1526010 magnetization Broyden mixing: rms(total) = 0.22035E-02 rms(broyden)= 0.22024E-02 rms(prec ) = 0.44703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.8570 2.4192 1.7369 0.9929 0.9929 1.1449 0.9598 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.03942210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23308827 PAW double counting = 9030.48398007 -9042.63816029 entropy T*S EENTRO = 0.01160275 eigenvalues EBANDS = -1198.73188299 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51794684 eV energy without entropy = -59.52954959 energy(sigma->0) = -59.52181442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7464218E-03 (-0.8991896E-05) number of electron 76.0000036 magnetization augmentation part 11.1526037 magnetization Broyden mixing: rms(total) = 0.14296E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.29770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.9747 2.3529 2.1984 1.2176 0.9696 0.9696 1.0500 1.0500 0.8512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.27699552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23504027 PAW double counting = 9033.42670732 -9045.57967837 entropy T*S EENTRO = 0.01160389 eigenvalues EBANDS = -1198.49821832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51869326 eV energy without entropy = -59.53029715 energy(sigma->0) = -59.52256122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5747067E-03 (-0.5287461E-05) number of electron 76.0000036 magnetization augmentation part 11.1525854 magnetization Broyden mixing: rms(total) = 0.70087E-03 rms(broyden)= 0.69906E-03 rms(prec ) = 0.14917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 4.1831 2.6411 2.3391 1.6283 0.9681 0.9681 1.0582 1.0582 1.0006 0.8290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.52144700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23655100 PAW double counting = 9036.55272918 -9048.70503608 entropy T*S EENTRO = 0.01160515 eigenvalues EBANDS = -1198.25651769 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51926797 eV energy without entropy = -59.53087312 energy(sigma->0) = -59.52313635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1751867E-03 (-0.1709227E-05) number of electron 76.0000036 magnetization augmentation part 11.1526152 magnetization Broyden mixing: rms(total) = 0.48304E-03 rms(broyden)= 0.48279E-03 rms(prec ) = 0.93168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7320 4.9422 2.7401 2.3801 1.8947 0.9668 0.9668 1.1438 1.1438 1.0950 0.8397 0.9388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.63018484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23666271 PAW double counting = 9036.34655851 -9048.49887043 entropy T*S EENTRO = 0.01160570 eigenvalues EBANDS = -1198.14806225 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51944316 eV energy without entropy = -59.53104885 energy(sigma->0) = -59.52331172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1378766E-03 (-0.1050066E-05) number of electron 76.0000036 magnetization augmentation part 11.1525982 magnetization Broyden mixing: rms(total) = 0.25159E-03 rms(broyden)= 0.25129E-03 rms(prec ) = 0.51495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8166 5.8275 2.7926 2.2814 2.2814 1.5160 0.9636 0.9636 1.2306 1.0566 1.0566 0.8503 0.9792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.67070419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23666104 PAW double counting = 9036.15799548 -9048.31066832 entropy T*S EENTRO = 0.01160576 eigenvalues EBANDS = -1198.10731828 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51958103 eV energy without entropy = -59.53118679 energy(sigma->0) = -59.52344962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.7604615E-04 (-0.4647301E-06) number of electron 76.0000036 magnetization augmentation part 11.1525953 magnetization Broyden mixing: rms(total) = 0.13736E-03 rms(broyden)= 0.13726E-03 rms(prec ) = 0.27497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9424 6.7724 3.1691 2.8277 2.4700 1.7348 1.2335 1.2335 0.9653 0.9653 1.1117 1.0124 0.8775 0.8775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.68582330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23662016 PAW double counting = 9035.78754688 -9047.94038920 entropy T*S EENTRO = 0.01160575 eigenvalues EBANDS = -1198.09206484 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51965708 eV energy without entropy = -59.53126283 energy(sigma->0) = -59.52352566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4059168E-04 (-0.2908448E-06) number of electron 76.0000036 magnetization augmentation part 11.1525995 magnetization Broyden mixing: rms(total) = 0.11151E-03 rms(broyden)= 0.11143E-03 rms(prec ) = 0.15208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 7.0607 3.6255 2.6034 2.3307 1.8853 1.2912 1.2912 0.9678 0.9678 1.0891 1.0891 1.0181 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.69166562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23653804 PAW double counting = 9035.67419113 -9047.82696314 entropy T*S EENTRO = 0.01160573 eigenvalues EBANDS = -1198.08625127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51969767 eV energy without entropy = -59.53130340 energy(sigma->0) = -59.52356625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.8776368E-05 (-0.6850123E-07) number of electron 76.0000036 magnetization augmentation part 11.1525995 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1775.43034367 -Hartree energ DENC = -7392.69299081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23655055 PAW double counting = 9035.92339833 -9048.07613236 entropy T*S EENTRO = 0.01160573 eigenvalues EBANDS = -1198.08498535 atomic energy EATOM = 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142.82255 157.34510 151.90655 1.57163 1.37324 -5.07364 Kinetic 1571.38120 1656.38693 1642.17247 7.78953 6.82343 -22.18538 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7358196 -11.7213829 -11.2683021 -0.3210737 0.2490405 -0.4010570 in kB -15.5985095 -18.7797340 -18.0538181 -0.5144170 0.3990071 -0.6425644 external PRESSURE = -17.4773539 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 ----------------------------------------------------------------------------------------------- 0.203E+02 -.536E+02 -.469E+01 -.202E+02 0.526E+02 0.485E+01 -.982E-02 0.104E+01 -.124E+00 0.619E-04 -.976E-04 -.647E-04 0.397E+02 0.261E+02 -.169E+02 -.418E+02 -.243E+02 0.185E+02 0.179E+01 -.184E+01 -.149E+01 -.270E-04 0.982E-04 -.127E-03 0.574E+02 -.281E+02 -.212E+02 -.703E+02 0.268E+02 0.248E+02 0.129E+02 0.128E+01 -.358E+01 -.325E-03 0.516E-04 0.664E-04 0.624E+01 -.230E+03 0.339E+03 -.148E+01 0.255E+03 -.382E+03 -.469E+01 -.247E+02 0.429E+02 -.372E-04 -.742E-04 0.314E-03 -.153E+03 -.237E+03 -.303E+03 0.178E+03 0.262E+03 0.339E+03 -.252E+02 -.249E+02 -.352E+02 -.682E-04 -.289E-03 -.429E-03 0.383E+03 -.128E+03 -.985E+02 -.432E+03 0.126E+03 0.111E+03 0.488E+02 0.204E+01 -.122E+02 0.413E-03 -.519E-03 -.288E-03 0.370E+03 0.581E+02 -.219E+03 -.412E+03 -.478E+02 0.242E+03 0.421E+02 -.105E+02 -.233E+02 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0.010155 0.031560 2.94942 4.26869 5.36371 -0.228225 0.009374 0.156617 3.65781 5.84802 5.27476 -0.034103 -0.053426 0.078210 3.18113 8.24414 4.03159 0.065917 0.021598 -0.033667 3.82421 8.24954 6.51212 0.027920 0.091721 0.027041 1.49306 7.38262 5.77371 -0.015468 -0.019074 0.002471 1.58990 4.61987 6.10581 -0.183641 -0.098861 0.004071 3.72719 3.20194 6.24665 -0.024099 0.216034 -0.107262 5.07411 5.98014 5.04193 -0.147551 -0.081319 -0.039619 2.53305 3.61902 3.96588 0.126345 0.073726 0.129786 5.01898 3.55983 3.97186 0.345904 -0.190763 -0.111519 6.16716 3.29800 4.78666 0.002655 0.020834 -0.137688 ----------------------------------------------------------------------------------- total drift: 0.011499 0.015874 -0.008200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5197064462 eV energy without entropy= -59.5313121762 energy(sigma->0) = -59.52357502 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.958 0.511 2.095 2 0.622 0.943 0.498 2.062 3 0.974 2.097 0.020 3.091 4 1.475 3.750 0.006 5.230 5 1.475 3.750 0.006 5.231 6 1.475 3.749 0.006 5.231 7 1.475 3.751 0.006 5.232 8 1.475 3.747 0.006 5.229 9 1.492 3.639 0.010 5.141 10 1.476 3.744 0.006 5.226 11 1.510 3.542 0.010 5.063 12 1.511 3.530 0.010 5.052 -------------------------------------------------- tot 15.59 37.20 1.09 53.88 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 172.258 User time (sec): 171.466 System time (sec): 0.792 Elapsed time (sec): 172.426 Maximum memory used (kb): 905912. Average memory used (kb): N/A Minor page faults: 164015 Major page faults: 0 Voluntary context switches: 2864