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 03:09:46 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 0.315 0.762 0.531- 6 1.58 5 1.58 4 1.58 3 1.84 2 0.339 0.315 0.536- 12 1.58 10 1.59 8 1.59 7 1.60 3 0.425 0.615 0.524- 9 1.42 11 1.45 1 1.84 4 0.319 0.841 0.394- 1 1.58 5 0.375 0.849 0.648- 1 1.58 6 0.168 0.722 0.568- 1 1.58 7 0.257 0.438 0.597- 2 1.60 8 0.323 0.203 0.648- 2 1.59 9 0.551 0.673 0.488- 3 1.42 10 0.272 0.275 0.398- 2 1.59 11 0.387 0.547 0.401- 3 1.45 12 0.495 0.332 0.514- 2 1.58 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.315386450 0.762462660 0.530680560 0.338641110 0.315430070 0.536482460 0.425268350 0.614933880 0.523502620 0.318529550 0.841229940 0.393651600 0.375451040 0.848885650 0.648460330 0.167522460 0.722200590 0.567601010 0.256591120 0.438176120 0.597468200 0.323320080 0.203090190 0.647806380 0.550517190 0.672510840 0.488313790 0.272094280 0.274929520 0.398227510 0.386559110 0.546662920 0.401448490 0.494523000 0.332239400 0.513627820 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) 0.31538645 0.76246266 0.53068056 0.33864111 0.31543007 0.53648246 0.42526835 0.61493388 0.52350262 0.31852955 0.84122994 0.39365160 0.37545104 0.84888565 0.64846033 0.16752246 0.72220059 0.56760101 0.25659112 0.43817612 0.59746820 0.32332008 0.20309019 0.64780638 0.55051719 0.67251084 0.48831379 0.27209428 0.27492952 0.39822751 0.38655911 0.54666292 0.40144849 0.49452300 0.33223940 0.51362782 position of ions in cartesian coordinates (Angst): 3.15386450 7.62462660 5.30680560 3.38641110 3.15430070 5.36482460 4.25268350 6.14933880 5.23502620 3.18529550 8.41229940 3.93651600 3.75451040 8.48885650 6.48460330 1.67522460 7.22200590 5.67601010 2.56591120 4.38176120 5.97468200 3.23320080 2.03090190 6.47806380 5.50517190 6.72510840 4.88313790 2.72094280 2.74929520 3.98227510 3.86559110 5.46662920 4.01448490 4.94523000 3.32239400 5.13627820 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2269 Maximum index for augmentation-charges 4061 (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) : 0.7921889E+03 (-0.2602626E+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 = 1961.82862887 -Hartree energ DENC = -7455.77513253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68573931 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00453332 eigenvalues EBANDS = -462.36875155 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.18888607 eV energy without entropy = 792.18435275 energy(sigma->0) = 792.18737496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6915151E+03 (-0.6734805E+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 = 1961.82862887 -Hartree energ DENC = -7455.77513253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68573931 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00379472 eigenvalues EBANDS = -1153.88314182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.67375720 eV energy without entropy = 100.66996248 energy(sigma->0) = 100.67249230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.1637842E+03 (-0.1634249E+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 = 1961.82862887 -Hartree energ DENC = -7455.77513253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68573931 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01021229 eigenvalues EBANDS = -1317.67371060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.11039401 eV energy without entropy = -63.12060630 energy(sigma->0) = -63.11379810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4848344E+01 (-0.4832069E+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 = 1961.82862887 -Hartree energ DENC = -7455.77513253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68573931 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159807 eigenvalues EBANDS = -1322.52344047 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.95873811 eV energy without entropy = -67.97033617 energy(sigma->0) = -67.96260413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5760405E-01 (-0.5742418E-01) number of electron 75.9999911 magnetization augmentation part 12.0614365 magnetization Broyden mixing: rms(total) = 0.19687E+01 rms(broyden)= 0.19642E+01 rms(prec ) = 0.22584E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7455.77513253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.68573931 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1322.58104286 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.01634215 eV energy without entropy = -68.02793856 energy(sigma->0) = -68.02020762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) : 0.4626383E+01 (-0.1887815E+01) number of electron 75.9999914 magnetization augmentation part 11.2281434 magnetization Broyden mixing: rms(total) = 0.10825E+01 rms(broyden)= 0.10817E+01 rms(prec ) = 0.11331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7554.61176247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27882892 PAW double counting = 6556.60919661 -6571.34372634 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1222.89522482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.38995905 eV energy without entropy = -63.40155545 energy(sigma->0) = -63.39382452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) : 0.1481624E+00 (-0.9605836E-01) number of electron 75.9999916 magnetization augmentation part 11.2000738 magnetization Broyden mixing: rms(total) = 0.39724E+00 rms(broyden)= 0.39720E+00 rms(prec ) = 0.43062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 1.0615 1.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7566.08781711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11821460 PAW double counting = 8020.66923395 -8034.03481267 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1213.47934446 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24179665 eV energy without entropy = -63.25339305 energy(sigma->0) = -63.24566212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3182665E-02 (-0.8788942E-02) number of electron 75.9999916 magnetization augmentation part 11.2016285 magnetization Broyden mixing: rms(total) = 0.13797E+00 rms(broyden)= 0.13797E+00 rms(prec ) = 0.15408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 2.3825 1.0860 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7572.35792813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.55376123 PAW double counting = 8791.82985406 -8804.40910058 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.42792961 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.23861398 eV energy without entropy = -63.25021038 energy(sigma->0) = -63.24247945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1026297E-01 (-0.1924484E-02) number of electron 75.9999916 magnetization augmentation part 11.1972032 magnetization Broyden mixing: rms(total) = 0.32335E-01 rms(broyden)= 0.32323E-01 rms(prec ) = 0.38854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.4164 1.6168 1.0082 1.0082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7577.58249615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89414259 PAW double counting = 9200.64725143 -9212.82440792 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.95609595 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24887696 eV energy without entropy = -63.26047335 energy(sigma->0) = -63.25274242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1749168E-02 (-0.4897771E-03) number of electron 75.9999916 magnetization augmentation part 11.1954673 magnetization Broyden mixing: rms(total) = 0.15964E-01 rms(broyden)= 0.15951E-01 rms(prec ) = 0.20522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.4723 1.8308 0.9575 0.9575 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7578.81171070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93866071 PAW double counting = 9164.35104514 -9176.50868687 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.79266345 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25062612 eV energy without entropy = -63.26222252 energy(sigma->0) = -63.25449159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9173911E-03 (-0.6072177E-04) number of electron 75.9999916 magnetization augmentation part 11.1961206 magnetization Broyden mixing: rms(total) = 0.75266E-02 rms(broyden)= 0.75239E-02 rms(prec ) = 0.11835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.5322 2.0615 1.1249 1.1249 0.8540 0.9962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7579.13335434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94474848 PAW double counting = 9147.81220743 -9159.96120923 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.48666491 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25154351 eV energy without entropy = -63.26313991 energy(sigma->0) = -63.25540898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1241354E-02 (-0.3284507E-04) number of electron 75.9999916 magnetization augmentation part 11.1965498 magnetization Broyden mixing: rms(total) = 0.30157E-02 rms(broyden)= 0.30125E-02 rms(prec ) = 0.67711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 2.7401 2.3944 1.4930 1.0080 1.0080 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7579.53121709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94997875 PAW double counting = 9127.63358187 -9139.78299366 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.09486379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25278487 eV energy without entropy = -63.26438127 energy(sigma->0) = -63.25665033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.9579884E-03 (-0.1382979E-04) number of electron 75.9999916 magnetization augmentation part 11.1963893 magnetization Broyden mixing: rms(total) = 0.33019E-02 rms(broyden)= 0.33012E-02 rms(prec ) = 0.49656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5462 2.9193 2.4292 1.9152 1.1467 1.1467 1.0054 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7579.88331453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95547791 PAW double counting = 9119.09296461 -9131.24522606 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.74637385 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25374286 eV energy without entropy = -63.26533926 energy(sigma->0) = -63.25760832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.7651234E-03 (-0.1771546E-04) number of electron 75.9999916 magnetization augmentation part 11.1955766 magnetization Broyden mixing: rms(total) = 0.16608E-02 rms(broyden)= 0.16595E-02 rms(prec ) = 0.27990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 3.3372 2.4531 2.2790 1.3442 1.0410 1.0410 0.8703 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.17126716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96077050 PAW double counting = 9125.49623413 -9137.65002730 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.46294721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25450798 eV energy without entropy = -63.26610438 energy(sigma->0) = -63.25837345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.3038639E-03 (-0.3688662E-05) number of electron 75.9999916 magnetization augmentation part 11.1960398 magnetization Broyden mixing: rms(total) = 0.68410E-03 rms(broyden)= 0.68295E-03 rms(prec ) = 0.14700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 3.9745 2.6523 2.1911 1.3426 1.3426 1.0772 1.0772 0.9542 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.23850998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95794164 PAW double counting = 9127.85432673 -9140.00494194 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.39635736 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25481184 eV energy without entropy = -63.26640824 energy(sigma->0) = -63.25867731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1929824E-03 (-0.1527650E-05) number of electron 75.9999916 magnetization augmentation part 11.1960312 magnetization Broyden mixing: rms(total) = 0.44498E-03 rms(broyden)= 0.44441E-03 rms(prec ) = 0.90865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7395 4.9015 2.6739 2.3541 1.8409 1.2094 1.2094 1.0673 1.0673 0.9183 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.31463853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95795165 PAW double counting = 9128.13890348 -9140.29020727 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.31974320 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25500483 eV energy without entropy = -63.26660123 energy(sigma->0) = -63.25887029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1240621E-03 (-0.7420722E-06) number of electron 75.9999916 magnetization augmentation part 11.1960624 magnetization Broyden mixing: rms(total) = 0.31024E-03 rms(broyden)= 0.31016E-03 rms(prec ) = 0.56547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 6.0234 2.9824 2.4930 2.0869 1.5038 1.1049 1.1049 1.1151 1.1151 0.9250 0.9250 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.34393016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95790963 PAW double counting = 9128.67607803 -9140.82691379 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.29100164 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25512889 eV energy without entropy = -63.26672529 energy(sigma->0) = -63.25899436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.8921953E-04 (-0.6305054E-06) number of electron 75.9999916 magnetization augmentation part 11.1960152 magnetization Broyden mixing: rms(total) = 0.18601E-03 rms(broyden)= 0.18589E-03 rms(prec ) = 0.30421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8983 6.5686 3.0456 2.5731 2.3802 1.6684 1.2597 1.2597 1.0705 0.9225 1.0242 1.0242 0.9405 0.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.36899481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95834911 PAW double counting = 9128.26353495 -9140.41485832 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.26597810 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25521811 eV energy without entropy = -63.26681451 energy(sigma->0) = -63.25908357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3343732E-04 (-0.2189924E-06) number of electron 75.9999916 magnetization augmentation part 11.1960308 magnetization Broyden mixing: rms(total) = 0.12324E-03 rms(broyden)= 0.12314E-03 rms(prec ) = 0.17529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9382 7.1059 3.5330 2.6654 2.3625 1.9034 1.4315 1.1449 1.1449 1.0855 1.0855 0.9310 0.9310 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.36910527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95817277 PAW double counting = 9127.79478425 -9139.94613838 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.26569397 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25525155 eV energy without entropy = -63.26684795 energy(sigma->0) = -63.25911701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.1389042E-04 (-0.1003952E-06) number of electron 75.9999916 magnetization augmentation part 11.1960331 magnetization Broyden mixing: rms(total) = 0.11135E-03 rms(broyden)= 0.11132E-03 rms(prec ) = 0.14354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8926 7.1059 3.7292 2.6635 2.3485 1.9298 1.2431 1.2431 1.0686 0.9161 0.9481 0.9481 1.0322 1.0322 1.0902 1.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.36996777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95811710 PAW double counting = 9127.89185027 -9140.04311976 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.26487432 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25526544 eV energy without entropy = -63.26686184 energy(sigma->0) = -63.25913090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4631306E-05 (-0.3261884E-07) number of electron 75.9999916 magnetization augmentation part 11.1960331 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1961.82862887 -Hartree energ DENC = -7580.37152410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95820108 PAW double counting = 9127.91202335 -9140.06332056 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.26337889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25527007 eV energy without entropy = -63.26686647 energy(sigma->0) = -63.25913553 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1241 2 -95.8312 3 -76.9024 4 -86.0916 5 -86.0569 6 -86.1467 7 -85.6431 8 -85.4747 9 -86.4041 10 -85.6503 11 -86.4352 12 -85.6170 E-fermi : -6.3352 XC(G=0): -2.1569 alpha+bet : -1.1474 k-point 1 : 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Ewald -345.67932 3321.65365 -1014.15043 182.77384 16.62831 -190.04913 Hartree 1555.31614 5051.01420 974.04067 88.00925 -16.74001 -158.03391 E(xc) -408.61032 -408.80080 -408.75545 0.36257 0.10532 -0.03533 Local -2286.89227 -9480.90312 -1043.13633 -246.87153 16.20451 346.47171 n-local -303.03120 -309.96209 -304.36225 1.93788 3.48679 -1.02318 augment 149.79949 153.92711 150.03327 -2.89099 -1.93505 0.28987 Kinetic 1608.09622 1643.43132 1614.96391 -21.48629 -18.42687 2.54961 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9226355 -9.5611005 -11.2879756 1.8347300 -0.6770026 0.1696224 in kB -17.4999989 -15.3185784 -18.0853387 2.9395629 -1.0846782 0.2717651 external PRESSURE = -16.9679720 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.813E+00 0.101E+02 -.136E+01 -.114E-12 0.853E-13 0.782E-13 0.806E+00 -.101E+02 0.137E+01 0.963E-03 0.142E-03 -.112E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15386 7.62463 5.30681 0.234978 0.057461 -0.036188 3.38641 3.15430 5.36482 -0.244021 -0.119825 0.283800 4.25268 6.14934 5.23503 -0.007563 0.259409 -0.059986 3.18530 8.41230 3.93652 -0.016638 0.016699 0.003960 3.75451 8.48886 6.48460 0.065218 0.030131 -0.004688 1.67522 7.22201 5.67601 0.010791 -0.189932 -0.089130 2.56591 4.38176 5.97468 0.153070 -0.331708 -0.057992 3.23320 2.03090 6.47806 -0.066982 -0.203983 -0.249891 5.50517 6.72511 4.88314 0.061965 0.123170 -0.015463 2.72094 2.74930 3.98228 0.031312 -0.086537 0.224076 3.86559 5.46663 4.01448 -0.081668 0.336982 -0.148589 4.94523 3.32239 5.13628 -0.140461 0.108133 0.150093 ----------------------------------------------------------------------------------- total drift: -0.005951 0.007219 0.009125 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2552700669 eV energy without entropy= -63.2668664669 energy(sigma->0) = -63.25913553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.940 0.487 2.063 2 0.610 0.942 0.542 2.095 3 1.065 1.828 0.038 2.931 4 1.476 3.745 0.006 5.228 5 1.476 3.747 0.006 5.229 6 1.476 3.746 0.006 5.229 7 1.475 3.751 0.006 5.232 8 1.474 3.751 0.006 5.231 9 1.494 3.644 0.011 5.149 10 1.475 3.748 0.006 5.229 11 1.494 3.646 0.010 5.149 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.63 37.24 1.13 53.99 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 180.382 User time (sec): 179.522 System time (sec): 0.860 Elapsed time (sec): 180.521 Maximum memory used (kb): 911692. Average memory used (kb): N/A Minor page faults: 165013 Major page faults: 0 Voluntary context switches: 3046