vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 04:05:19 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 0.310 0.763 0.537- 4 1.56 6 1.57 5 1.58 3 1.89 2 0.345 0.334 0.519- 8 1.59 10 1.59 7 1.64 12 1.65 11 2.09 3 0.425 0.612 0.541- 9 1.39 11 1.60 1 1.89 4 0.320 0.830 0.396- 1 1.56 5 0.371 0.854 0.650- 1 1.58 6 0.161 0.728 0.573- 1 1.57 7 0.241 0.447 0.576- 2 1.64 8 0.342 0.238 0.645- 2 1.59 9 0.542 0.673 0.496- 3 1.39 10 0.260 0.270 0.401- 2 1.59 11 0.401 0.511 0.420- 3 1.60 2 2.09 12 0.507 0.313 0.494- 2 1.65 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) 0.310209770 0.762660660 0.536556650 0.345189350 0.334441240 0.518733020 0.424819490 0.612353370 0.540937340 0.319950480 0.829764620 0.395532890 0.371339860 0.853659040 0.649964960 0.161151610 0.727998070 0.573363760 0.240604870 0.447036360 0.575533890 0.341908840 0.238355630 0.645368190 0.541512110 0.673025720 0.496491030 0.260021010 0.269551200 0.400757250 0.400564020 0.510506650 0.420210060 0.507132320 0.313399240 0.493821720 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) 0.31020977 0.76266066 0.53655665 0.34518935 0.33444124 0.51873302 0.42481949 0.61235337 0.54093734 0.31995048 0.82976462 0.39553289 0.37133986 0.85365904 0.64996496 0.16115161 0.72799807 0.57336376 0.24060487 0.44703636 0.57553389 0.34190884 0.23835563 0.64536819 0.54151211 0.67302572 0.49649103 0.26002101 0.26955120 0.40075725 0.40056402 0.51050665 0.42021006 0.50713232 0.31339924 0.49382172 position of ions in cartesian coordinates (Angst): 3.10209770 7.62660660 5.36556650 3.45189350 3.34441240 5.18733020 4.24819490 6.12353370 5.40937340 3.19950480 8.29764620 3.95532890 3.71339860 8.53659040 6.49964960 1.61151610 7.27998070 5.73363760 2.40604870 4.47036360 5.75533890 3.41908840 2.38355630 6.45368190 5.41512110 6.73025720 4.96491030 2.60021010 2.69551200 4.00757250 4.00564020 5.10506650 4.20210060 5.07132320 3.13399240 4.93821720 -------------------------------------------------------------------------------------------------------- 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 2270 Maximum index for augmentation-charges 4066 (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) : 0.7908997E+03 (-0.2599718E+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 = 2005.80403404 -Hartree energ DENC = -7503.98100182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61065829 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01917893 eigenvalues EBANDS = -459.36703392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.89970419 eV energy without entropy = 790.88052525 energy(sigma->0) = 790.89331121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6902054E+03 (-0.6733859E+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 = 2005.80403404 -Hartree energ DENC = -7503.98100182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61065829 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00208936 eigenvalues EBANDS = -1149.55536458 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.69428395 eV energy without entropy = 100.69219459 energy(sigma->0) = 100.69358750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1634254E+03 (-0.1629449E+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 = 2005.80403404 -Hartree energ DENC = -7503.98100182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61065829 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01265605 eigenvalues EBANDS = -1312.99132093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.73110570 eV energy without entropy = -62.74376176 energy(sigma->0) = -62.73532439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4639565E+01 (-0.4616768E+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 = 2005.80403404 -Hartree energ DENC = -7503.98100182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61065829 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159684 eigenvalues EBANDS = -1317.62982669 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.37067069 eV energy without entropy = -67.38226753 energy(sigma->0) = -67.37453630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5264094E-01 (-0.5255426E-01) number of electron 76.0000345 magnetization augmentation part 12.0578948 magnetization Broyden mixing: rms(total) = 0.19361E+01 rms(broyden)= 0.19321E+01 rms(prec ) = 0.22509E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7503.98100182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61065829 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1317.68246729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.42331163 eV energy without entropy = -67.43490812 energy(sigma->0) = -67.42717713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.4990418E+01 (-0.1947395E+01) number of electron 76.0000324 magnetization augmentation part 11.2028115 magnetization Broyden mixing: rms(total) = 0.10491E+01 rms(broyden)= 0.10483E+01 rms(prec ) = 0.11086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 1.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7601.67113130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19404958 PAW double counting = 6487.21453365 -6501.96223445 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -1218.75624537 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.43289344 eV energy without entropy = -62.44449006 energy(sigma->0) = -62.43675898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1940307E+00 (-0.1347544E+00) number of electron 76.0000327 magnetization augmentation part 11.1839724 magnetization Broyden mixing: rms(total) = 0.40529E+00 rms(broyden)= 0.40523E+00 rms(prec ) = 0.44989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2941 1.0651 1.5230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7610.73920623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92313811 PAW double counting = 7800.56206277 -7813.87048617 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1211.66250561 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.23886272 eV energy without entropy = -62.25045930 energy(sigma->0) = -62.24272824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4794274E-01 (-0.1296438E-01) number of electron 76.0000325 magnetization augmentation part 11.1813540 magnetization Broyden mixing: rms(total) = 0.15598E+00 rms(broyden)= 0.15594E+00 rms(prec ) = 0.18373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 2.2454 0.9740 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7616.13202146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32699129 PAW double counting = 8471.43027624 -8483.96925141 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1207.39504902 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.19091997 eV energy without entropy = -62.20251654 energy(sigma->0) = -62.19478550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1104735E-01 (-0.3362768E-02) number of electron 76.0000326 magnetization augmentation part 11.1812980 magnetization Broyden mixing: rms(total) = 0.36416E-01 rms(broyden)= 0.36377E-01 rms(prec ) = 0.60988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 2.3964 1.3051 0.8730 1.0905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7619.87303233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61176601 PAW double counting = 8841.48115210 -8853.59417609 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1204.35371671 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.17987262 eV energy without entropy = -62.19146920 energy(sigma->0) = -62.18373815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3173340E-02 (-0.1086887E-02) number of electron 76.0000326 magnetization augmentation part 11.1763804 magnetization Broyden mixing: rms(total) = 0.22478E-01 rms(broyden)= 0.22464E-01 rms(prec ) = 0.40307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.4547 1.8129 0.9658 0.9658 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.34793344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69948357 PAW double counting = 8865.51860042 -8877.58348677 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1203.01149747 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.17669928 eV energy without entropy = -62.18829586 energy(sigma->0) = -62.18056481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3629430E-03 (-0.2577679E-03) number of electron 76.0000325 magnetization augmentation part 11.1774812 magnetization Broyden mixing: rms(total) = 0.92352E-02 rms(broyden)= 0.92192E-02 rms(prec ) = 0.24642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.5565 2.1210 0.9176 1.0926 1.0528 1.0528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.67683320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70746000 PAW double counting = 8828.76430100 -8840.81677520 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.70262335 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.17633634 eV energy without entropy = -62.18793292 energy(sigma->0) = -62.18020187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1528106E-02 (-0.1689631E-03) number of electron 76.0000326 magnetization augmentation part 11.1774393 magnetization Broyden mixing: rms(total) = 0.70535E-02 rms(broyden)= 0.70487E-02 rms(prec ) = 0.15801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 2.8602 2.3336 1.5211 0.9622 0.9622 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.86843531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71098857 PAW double counting = 8808.02956865 -8820.08740169 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.51071908 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.17786444 eV energy without entropy = -62.18946103 energy(sigma->0) = -62.18172997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.2381771E-02 (-0.9640954E-04) number of electron 76.0000325 magnetization augmentation part 11.1774205 magnetization Broyden mixing: rms(total) = 0.66142E-02 rms(broyden)= 0.66028E-02 rms(prec ) = 0.10321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6179 3.6800 2.4487 1.8778 1.0915 1.0915 0.9546 0.8994 0.8994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.84561725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70377645 PAW double counting = 8803.63187990 -8815.69487435 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.52354540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18024621 eV energy without entropy = -62.19184280 energy(sigma->0) = -62.18411174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.1887865E-02 (-0.5353608E-04) number of electron 76.0000325 magnetization augmentation part 11.1767809 magnetization Broyden mixing: rms(total) = 0.35663E-02 rms(broyden)= 0.35644E-02 rms(prec ) = 0.60340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 3.9542 2.4535 2.1201 1.0918 1.0918 0.9564 0.9275 0.9275 0.6877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.84013771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70170749 PAW double counting = 8811.72125909 -8823.78660150 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.52649587 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18213408 eV energy without entropy = -62.19373067 energy(sigma->0) = -62.18599961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1165237E-02 (-0.1179620E-04) number of electron 76.0000326 magnetization augmentation part 11.1770442 magnetization Broyden mixing: rms(total) = 0.17115E-02 rms(broyden)= 0.17106E-02 rms(prec ) = 0.36237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6977 4.8531 2.5944 2.2776 1.2121 1.2121 1.0653 1.0653 0.9255 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.77585989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69717502 PAW double counting = 8820.42618631 -8832.48882115 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.59011403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18329932 eV energy without entropy = -62.19489591 energy(sigma->0) = -62.18716485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.7003515E-03 (-0.4338365E-05) number of electron 76.0000326 magnetization augmentation part 11.1770967 magnetization Broyden mixing: rms(total) = 0.12208E-02 rms(broyden)= 0.12201E-02 rms(prec ) = 0.23053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8513 6.1099 2.9477 2.3354 2.1156 1.0860 1.0860 0.9309 0.9962 0.9962 0.8801 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.75629079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69497863 PAW double counting = 8822.56119790 -8834.62415488 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.60786494 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18399967 eV energy without entropy = -62.19559626 energy(sigma->0) = -62.18786520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 739 total energy-change (2. order) :-0.5326235E-03 (-0.3765474E-05) number of electron 76.0000326 magnetization augmentation part 11.1772125 magnetization Broyden mixing: rms(total) = 0.80807E-03 rms(broyden)= 0.80788E-03 rms(prec ) = 0.11870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9139 6.8347 3.1516 2.4675 2.2191 1.3269 1.1645 1.1645 0.9126 0.9645 0.9645 0.8983 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.74275836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69379829 PAW double counting = 8822.63762062 -8834.70055143 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.62077583 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18453229 eV energy without entropy = -62.19612888 energy(sigma->0) = -62.18839782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1843462E-03 (-0.9863837E-06) number of electron 76.0000326 magnetization augmentation part 11.1770851 magnetization Broyden mixing: rms(total) = 0.35917E-03 rms(broyden)= 0.35900E-03 rms(prec ) = 0.53741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9543 7.1916 3.6036 2.5873 2.0664 2.0664 1.1649 1.0533 1.0533 0.9188 0.9625 0.9625 0.8873 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.75403075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69496643 PAW double counting = 8821.23008327 -8833.29401575 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.60985426 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18471664 eV energy without entropy = -62.19631323 energy(sigma->0) = -62.18858217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5931121E-04 (-0.3369540E-06) number of electron 76.0000326 magnetization augmentation part 11.1771034 magnetization Broyden mixing: rms(total) = 0.15699E-03 rms(broyden)= 0.15693E-03 rms(prec ) = 0.25226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0405 7.8865 4.2433 2.6354 2.3992 1.9939 1.3953 1.1431 1.1184 1.1184 0.9145 0.9609 0.9609 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.74735355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69476784 PAW double counting = 8820.71126589 -8832.77499953 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.61659102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18477595 eV energy without entropy = -62.19637254 energy(sigma->0) = -62.18864148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.2862677E-04 (-0.1835187E-06) number of electron 76.0000326 magnetization augmentation part 11.1771387 magnetization Broyden mixing: rms(total) = 0.13356E-03 rms(broyden)= 0.13345E-03 rms(prec ) = 0.17670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0427 8.1288 4.4750 2.8819 2.4676 1.9895 1.7225 1.1330 1.1330 1.1160 1.0284 0.9050 0.8930 0.8930 0.9371 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.74258161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69451286 PAW double counting = 8820.44652062 -8832.51009509 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.62129578 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18480458 eV energy without entropy = -62.19640117 energy(sigma->0) = -62.18867011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1049222E-04 (-0.4849818E-07) number of electron 76.0000326 magnetization augmentation part 11.1771261 magnetization Broyden mixing: rms(total) = 0.45801E-04 rms(broyden)= 0.45748E-04 rms(prec ) = 0.68518E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0458 8.1902 4.7551 3.0350 2.4962 2.2601 1.8276 1.1577 1.1577 0.8950 0.8950 1.1650 0.9529 0.9529 0.9133 1.0398 1.0398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.74366588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69463306 PAW double counting = 8820.49440092 -8832.55803037 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.62028722 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18481507 eV energy without entropy = -62.19641166 energy(sigma->0) = -62.18868060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.6882500E-05 (-0.3068809E-07) number of electron 76.0000326 magnetization augmentation part 11.1771261 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2005.80403404 -Hartree energ DENC = -7621.74292039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69464527 PAW double counting = 8820.59709334 -8832.66069736 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.62107724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18482195 eV energy without entropy = -62.19641854 energy(sigma->0) = -62.18868748 -------------------------------------------------------------------------------------------------------- average 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2.00000 36 -8.6737 2.00000 37 -8.1863 2.00000 38 -7.4051 2.00029 39 -4.4973 -0.00000 40 -1.7082 0.00000 41 -1.0487 0.00000 42 0.1135 0.00000 43 0.7819 0.00000 44 0.9763 0.00000 45 1.3355 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6167 2.00000 2 -31.1821 2.00000 3 -30.5477 2.00000 4 -30.5252 2.00000 5 -30.4381 2.00000 6 -29.6506 2.00000 7 -28.9692 2.00000 8 -28.8200 2.00000 9 -28.3450 2.00000 10 -20.8454 2.00000 11 -15.0913 2.00000 12 -14.5393 2.00000 13 -13.8167 2.00000 14 -13.6002 2.00000 15 -12.9685 2.00000 16 -12.7352 2.00000 17 -12.6133 2.00000 18 -11.6990 2.00000 19 -11.6584 2.00000 20 -11.5051 2.00000 21 -11.4851 2.00000 22 -11.3495 2.00000 23 -11.3295 2.00000 24 -10.9797 2.00000 25 -10.8373 2.00000 26 -10.7595 2.00000 27 -10.5647 2.00000 28 -10.3321 2.00000 29 -10.2800 2.00000 30 -10.0989 2.00000 31 -9.8729 2.00000 32 -9.6158 2.00000 33 -9.4983 2.00000 34 -8.9960 2.00000 35 -8.8893 2.00000 36 -8.6746 2.00000 37 -8.1863 2.00000 38 -7.4058 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-0.000 0.715 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -105.86392 3312.77101 -1201.10782 135.25965 65.01594 -263.86084 Hartree 1757.83814 5025.65802 838.24131 54.70440 41.69739 -195.52629 E(xc) -408.07626 -408.17456 -408.56148 0.31978 -0.04367 -0.26571 Local -2730.86896 -9436.89154 -727.15108 -166.64551 -91.96677 451.30177 n-local -304.38984 -309.72032 -304.11591 1.56061 4.92765 -0.67475 augment 150.03534 152.66851 150.94505 -2.59956 -2.19141 0.96621 Kinetic 1608.15448 1631.80753 1621.90513 -20.17969 -20.55368 7.73525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0923796 -11.8027114 -9.7661711 2.4196815 -3.1145525 -0.3243724 in kB -20.9763138 -18.9100366 -15.6471380 3.8767589 -4.9900653 -0.5197021 external PRESSURE = -18.5111628 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 ----------------------------------------------------------------------------------------------- 0.343E+02 -.302E+02 -.181E+02 -.354E+02 0.321E+02 0.175E+02 0.915E+00 -.240E+01 0.671E+00 -.250E-04 0.127E-03 0.430E-04 -.762E+01 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# of ion s p d tot ------------------------------------------ 1 0.632 0.935 0.490 2.057 2 0.596 0.888 0.497 1.981 3 1.086 1.769 0.032 2.887 4 1.477 3.749 0.007 5.232 5 1.477 3.742 0.006 5.226 6 1.477 3.743 0.006 5.227 7 1.474 3.748 0.005 5.227 8 1.473 3.760 0.006 5.239 9 1.496 3.643 0.013 5.152 10 1.474 3.750 0.006 5.229 11 1.496 3.630 0.006 5.132 12 1.476 3.732 0.005 5.213 -------------------------------------------------- tot 15.63 37.09 1.08 53.80 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): 183.739 User time (sec): 182.859 System time (sec): 0.880 Elapsed time (sec): 183.913 Maximum memory used (kb): 908524. Average memory used (kb): N/A Minor page faults: 173266 Major page faults: 0 Voluntary context switches: 2494