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 04:08:43 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 0.323 0.771 0.528- 5 1.58 6 1.58 4 1.58 3 1.82 2 0.330 0.301 0.545- 8 1.58 12 1.58 10 1.58 7 1.58 3 0.433 0.626 0.516- 9 1.42 11 1.45 1 1.82 4 0.322 0.852 0.393- 1 1.58 5 0.378 0.860 0.647- 1 1.58 6 0.179 0.716 0.563- 1 1.58 7 0.254 0.422 0.614- 2 1.58 8 0.302 0.172 0.631- 2 1.58 9 0.558 0.680 0.477- 3 1.42 10 0.275 0.281 0.398- 2 1.58 11 0.383 0.566 0.394- 3 1.45 12 0.487 0.326 0.540- 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) 0.323151490 0.771149520 0.528377800 0.330407630 0.301336700 0.545471670 0.432613820 0.626247070 0.515643030 0.322388940 0.852425410 0.392985640 0.377876210 0.859626990 0.647135030 0.179243930 0.715921680 0.562686930 0.254028720 0.421827380 0.614337860 0.301796460 0.171565930 0.631340240 0.558133360 0.680410170 0.476911480 0.275476880 0.281048530 0.398363680 0.382556350 0.565548430 0.393674970 0.486729910 0.325643940 0.540342400 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) 0.32315149 0.77114952 0.52837780 0.33040763 0.30133670 0.54547167 0.43261382 0.62624707 0.51564303 0.32238894 0.85242541 0.39298564 0.37787621 0.85962699 0.64713503 0.17924393 0.71592168 0.56268693 0.25402872 0.42182738 0.61433786 0.30179646 0.17156593 0.63134024 0.55813336 0.68041017 0.47691148 0.27547688 0.28104853 0.39836368 0.38255635 0.56554843 0.39367497 0.48672991 0.32564394 0.54034240 position of ions in cartesian coordinates (Angst): 3.23151490 7.71149520 5.28377800 3.30407630 3.01336700 5.45471670 4.32613820 6.26247070 5.15643030 3.22388940 8.52425410 3.92985640 3.77876210 8.59626990 6.47135030 1.79243930 7.15921680 5.62686930 2.54028720 4.21827380 6.14337860 3.01796460 1.71565930 6.31340240 5.58133360 6.80410170 4.76911480 2.75476880 2.81048530 3.98363680 3.82556350 5.65548430 3.93674970 4.86729910 3.25643940 5.40342400 -------------------------------------------------------------------------------------------------------- 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 2280 Maximum index for augmentation-charges 4059 (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 : 912 total energy-change (2. order) : 0.7976557E+03 (-0.2597150E+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 = 1859.96802408 -Hartree energ DENC = -7352.76187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59719472 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01071053 eigenvalues EBANDS = -457.95083505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.65566416 eV energy without entropy = 797.66637469 energy(sigma->0) = 797.65923434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6956158E+03 (-0.6786846E+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 = 1859.96802408 -Hartree energ DENC = -7352.76187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59719472 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00201501 eigenvalues EBANDS = -1153.57938080 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.03984395 eV energy without entropy = 102.03782894 energy(sigma->0) = 102.03917228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1655157E+03 (-0.1651600E+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 = 1859.96802408 -Hartree energ DENC = -7352.76187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59719472 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01201530 eigenvalues EBANDS = -1319.10505232 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47582728 eV energy without entropy = -63.48784258 energy(sigma->0) = -63.47983238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4661235E+01 (-0.4644267E+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 = 1859.96802408 -Hartree energ DENC = -7352.76187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59719472 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162209 eigenvalues EBANDS = -1323.76589386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13706203 eV energy without entropy = -68.14868412 energy(sigma->0) = -68.14093606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5993978E-01 (-0.5978367E-01) number of electron 75.9999981 magnetization augmentation part 12.0593239 magnetization Broyden mixing: rms(total) = 0.19817E+01 rms(broyden)= 0.19771E+01 rms(prec ) = 0.22669E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7352.76187771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59719472 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1323.82580794 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19700181 eV energy without entropy = -68.20859820 energy(sigma->0) = -68.20086728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4570110E+01 (-0.1879135E+01) number of electron 75.9999979 magnetization augmentation part 11.2314118 magnetization Broyden mixing: rms(total) = 0.10940E+01 rms(broyden)= 0.10933E+01 rms(prec ) = 0.11440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7452.12779960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19597657 PAW double counting = 6579.63476117 -6594.36610014 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1223.67585449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62689216 eV energy without entropy = -63.63848862 energy(sigma->0) = -63.63075765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) : 0.1481237E+00 (-0.9069777E-01) number of electron 75.9999979 magnetization augmentation part 11.2013764 magnetization Broyden mixing: rms(total) = 0.39752E+00 rms(broyden)= 0.39749E+00 rms(prec ) = 0.43031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 1.0617 1.6159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7464.19748316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06276661 PAW double counting = 8093.27032219 -8106.64474950 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1213.68174895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47876848 eV energy without entropy = -63.49036494 energy(sigma->0) = -63.48263397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1774047E-02 (-0.8894830E-02) number of electron 75.9999980 magnetization augmentation part 11.2045793 magnetization Broyden mixing: rms(total) = 0.13563E+00 rms(broyden)= 0.13562E+00 rms(prec ) = 0.15143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 2.3762 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7470.77845895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50576854 PAW double counting = 8891.46274336 -8904.04843253 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1208.33073915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47699443 eV energy without entropy = -63.48859088 energy(sigma->0) = -63.48085991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1053496E-01 (-0.1747626E-02) number of electron 75.9999980 magnetization augmentation part 11.1993752 magnetization Broyden mixing: rms(total) = 0.31834E-01 rms(broyden)= 0.31822E-01 rms(prec ) = 0.37985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.4358 1.6640 1.0112 1.0112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7476.33901432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85297146 PAW double counting = 9305.28699488 -9317.48831821 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1203.51228751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48752939 eV energy without entropy = -63.49912584 energy(sigma->0) = -63.49139487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2120275E-02 (-0.4161761E-03) number of electron 75.9999980 magnetization augmentation part 11.1978515 magnetization Broyden mixing: rms(total) = 0.15169E-01 rms(broyden)= 0.15158E-01 rms(prec ) = 0.19378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.4815 1.8347 0.9699 0.9699 0.9525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7477.76811421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90065953 PAW double counting = 9271.81085154 -9283.98683289 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1202.15833794 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48964966 eV energy without entropy = -63.50124612 energy(sigma->0) = -63.49351515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9723805E-03 (-0.4869164E-04) number of electron 75.9999980 magnetization augmentation part 11.1984935 magnetization Broyden mixing: rms(total) = 0.72627E-02 rms(broyden)= 0.72603E-02 rms(prec ) = 0.11235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.5516 2.1314 1.1657 1.1657 1.0210 0.8060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7478.12661046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90477189 PAW double counting = 9254.73370495 -9266.90306175 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1201.81155099 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49062204 eV energy without entropy = -63.50221850 energy(sigma->0) = -63.49448753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1451451E-02 (-0.3342206E-04) number of electron 75.9999980 magnetization augmentation part 11.1990766 magnetization Broyden mixing: rms(total) = 0.34444E-02 rms(broyden)= 0.34416E-02 rms(prec ) = 0.64822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.7559 2.4205 1.5080 0.9906 0.9906 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7478.67963922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91021299 PAW double counting = 9231.29229780 -9243.46215846 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1201.26491092 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49207350 eV energy without entropy = -63.50366995 energy(sigma->0) = -63.49593898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.8844232E-03 (-0.1348321E-04) number of electron 75.9999980 magnetization augmentation part 11.1986597 magnetization Broyden mixing: rms(total) = 0.31164E-02 rms(broyden)= 0.31156E-02 rms(prec ) = 0.46010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 2.8967 2.4174 1.9836 1.1313 1.1313 1.0384 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.12870708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91776086 PAW double counting = 9225.87701909 -9238.04993027 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.82122483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49295792 eV energy without entropy = -63.50455437 energy(sigma->0) = -63.49682340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.6822340E-03 (-0.9322575E-05) number of electron 75.9999980 magnetization augmentation part 11.1980029 magnetization Broyden mixing: rms(total) = 0.13496E-02 rms(broyden)= 0.13488E-02 rms(prec ) = 0.24775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5923 3.3163 2.5307 2.2330 1.3843 1.0355 1.0355 0.8761 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.49619718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92346935 PAW double counting = 9233.04777652 -9245.22094365 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.45986951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49364015 eV energy without entropy = -63.50523660 energy(sigma->0) = -63.49750564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 702 total energy-change (2. order) :-0.2835170E-03 (-0.2512249E-05) number of electron 75.9999980 magnetization augmentation part 11.1983154 magnetization Broyden mixing: rms(total) = 0.60472E-03 rms(broyden)= 0.60396E-03 rms(prec ) = 0.13530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 4.3383 2.6862 2.2105 1.7689 1.0748 1.0748 1.1235 0.9449 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.62872234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92139836 PAW double counting = 9234.56170487 -9246.73218542 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.32824346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49392367 eV energy without entropy = -63.50552012 energy(sigma->0) = -63.49778915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2142639E-03 (-0.1718102E-05) number of electron 75.9999980 magnetization augmentation part 11.1984293 magnetization Broyden mixing: rms(total) = 0.42632E-03 rms(broyden)= 0.42583E-03 rms(prec ) = 0.79799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 5.1325 2.7463 2.4327 1.8317 1.2602 1.2602 1.0821 1.0821 0.9465 0.9465 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.75287729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92134268 PAW double counting = 9234.83174970 -9247.00207640 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.20440093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49413793 eV energy without entropy = -63.50573439 energy(sigma->0) = -63.49800342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1250211E-03 (-0.6895326E-06) number of electron 75.9999980 magnetization augmentation part 11.1983431 magnetization Broyden mixing: rms(total) = 0.25662E-03 rms(broyden)= 0.25651E-03 rms(prec ) = 0.44289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 6.1388 2.9339 2.5473 2.0945 1.6461 1.1014 1.1014 1.1757 0.9235 0.9235 0.9984 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.81447760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92266784 PAW double counting = 9235.04128568 -9247.21216837 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.14369482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49426295 eV energy without entropy = -63.50585941 energy(sigma->0) = -63.49812844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.5621021E-04 (-0.3088223E-06) number of electron 75.9999980 magnetization augmentation part 11.1983398 magnetization Broyden mixing: rms(total) = 0.12942E-03 rms(broyden)= 0.12938E-03 rms(prec ) = 0.23948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 6.5510 3.1892 2.6337 2.3689 1.6364 1.2876 1.2876 1.0708 1.0708 0.9378 0.9378 0.9493 1.0149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.83346325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92260341 PAW double counting = 9234.44815606 -9246.61907837 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.12466133 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49431916 eV energy without entropy = -63.50591562 energy(sigma->0) = -63.49818465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.3263050E-04 (-0.1932814E-06) number of electron 75.9999980 magnetization augmentation part 11.1983814 magnetization Broyden mixing: rms(total) = 0.12332E-03 rms(broyden)= 0.12324E-03 rms(prec ) = 0.15960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9561 7.0988 3.7728 2.6903 2.3686 1.9354 1.4403 1.1062 1.1062 0.9299 0.9299 1.0756 1.0756 0.9478 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.83260578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92213577 PAW double counting = 9234.08454321 -9246.25525025 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.12529906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49435179 eV energy without entropy = -63.50594825 energy(sigma->0) = -63.49821728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.8418671E-05 (-0.5128140E-07) number of electron 75.9999980 magnetization augmentation part 11.1983814 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1859.96802408 -Hartree energ DENC = -7479.83674878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92223499 PAW double counting = 9234.21838774 -9246.38910739 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.12125109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49436021 eV energy without entropy = -63.50595667 energy(sigma->0) = -63.49822570 -------------------------------------------------------------------------------------------------------- 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 -96.0340 2 -95.8053 3 -76.7550 4 -86.0446 5 -86.0746 6 -86.0580 7 -85.7075 8 -85.6811 9 -86.3301 10 -85.6465 11 -86.2578 12 -85.6479 E-fermi : -6.2118 XC(G=0): -2.1682 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6326 2.00000 2 -30.6875 2.00000 3 -30.5422 2.00000 4 -30.0517 2.00000 5 -30.0298 2.00000 6 -29.7845 2.00000 7 -29.6765 2.00000 8 -29.6416 2.00000 9 -29.6168 2.00000 10 -19.9830 2.00000 11 -14.5217 2.00000 12 -14.0136 2.00000 13 -13.8378 2.00000 14 -13.0270 2.00000 15 -12.4765 2.00000 16 -12.3237 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150.08739 -3.27273 -1.62606 -0.02588 Kinetic 1608.43313 1643.02265 1615.16136 -25.01091 -16.05758 0.30825 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7448070 -10.1094302 -10.8437153 0.6017269 -0.1501381 0.0710693 in kB -17.2150862 -16.1970999 -17.3735548 0.9640731 -0.2405478 0.1138655 external PRESSURE = -16.9285803 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 ----------------------------------------------------------------------------------------------- 0.251E+02 -.380E+02 -.234E+02 -.241E+02 0.372E+02 0.231E+02 -.903E+00 0.760E+00 0.282E+00 0.144E-03 -.137E-03 0.195E-04 0.128E+02 0.524E+02 -.217E+02 -.129E+02 -.529E+02 0.218E+02 0.172E+00 0.594E+00 -.161E+00 -.250E-03 0.342E-04 -.171E-03 -.607E+02 0.370E+02 -.190E+03 0.567E+02 -.560E+02 0.223E+03 0.394E+01 0.190E+02 -.329E+02 -.137E-03 0.124E-03 0.207E-03 0.587E+02 -.218E+03 0.342E+03 -.589E+02 0.243E+03 -.386E+03 0.999E-01 -.258E+02 0.437E+02 0.833E-04 0.221E-04 0.325E-03 -.105E+03 -.172E+03 -.328E+03 0.122E+03 0.201E+03 0.366E+03 -.174E+02 -.289E+02 -.383E+02 -.304E-04 -.349E-03 -.411E-03 0.408E+03 0.684E+00 -.109E+03 -.455E+03 -.187E+02 0.120E+03 0.465E+02 0.181E+02 -.112E+02 0.472E-03 0.116E-03 -.108E-03 0.252E+03 -.705E+02 -.262E+03 -.277E+03 0.108E+03 0.284E+03 0.244E+02 -.376E+02 -.218E+02 0.933E-04 -.262E-05 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3.30408 3.01337 5.45472 0.013522 0.030419 -0.083018 4.32614 6.26247 5.15643 -0.090902 -0.001866 0.043368 3.22389 8.52425 3.92986 -0.064586 0.098334 -0.014435 3.77876 8.59627 6.47135 0.044047 -0.009099 0.024020 1.79244 7.15922 5.62687 0.024116 0.032801 -0.038856 2.54029 4.21827 6.14338 0.044028 -0.046002 0.011476 3.01796 1.71566 6.31340 -0.017634 -0.139465 -0.010913 5.58133 6.80410 4.76911 0.072587 0.086154 -0.037091 2.75477 2.81049 3.98364 -0.000010 -0.044041 0.072289 3.82556 5.65548 3.93675 0.036494 0.042546 0.026247 4.86730 3.25644 5.40342 -0.102747 -0.011635 0.058551 ----------------------------------------------------------------------------------- total drift: 0.000899 -0.004379 -0.000762 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4943602136 eV energy without entropy= -63.5059566655 energy(sigma->0) = -63.49822570 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.945 0.492 2.075 2 0.613 0.956 0.557 2.126 3 1.062 1.837 0.038 2.937 4 1.476 3.747 0.006 5.229 5 1.476 3.746 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.752 0.006 5.232 8 1.474 3.752 0.006 5.232 9 1.494 3.645 0.011 5.149 10 1.475 3.750 0.006 5.231 11 1.494 3.642 0.010 5.146 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 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): 175.239 User time (sec): 174.335 System time (sec): 0.904 Elapsed time (sec): 175.607 Maximum memory used (kb): 904972. Average memory used (kb): N/A Minor page faults: 171018 Major page faults: 0 Voluntary context switches: 4301