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 02:59:10 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 0.324 0.770 0.527- 5 1.58 6 1.58 4 1.58 3 1.82 2 0.329 0.303 0.545- 7 1.58 10 1.58 8 1.58 12 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82 4 0.321 0.852 0.392- 1 1.58 5 0.382 0.856 0.646- 1 1.58 6 0.179 0.718 0.563- 1 1.58 7 0.255 0.424 0.615- 2 1.58 8 0.299 0.172 0.629- 2 1.58 9 0.557 0.682 0.475- 3 1.43 10 0.277 0.285 0.397- 2 1.58 11 0.384 0.559 0.398- 3 1.45 12 0.486 0.328 0.544- 2 1.59 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) 0.323827800 0.769579520 0.527296430 0.328778870 0.303165820 0.545178100 0.433172090 0.624574390 0.517065610 0.321207130 0.851599380 0.392283950 0.381538100 0.855726660 0.646245630 0.178895590 0.717742260 0.562714460 0.254508910 0.424313790 0.614595120 0.299093550 0.171921640 0.628540990 0.556972280 0.681670910 0.475179350 0.276797530 0.285072980 0.396876150 0.383919630 0.559475280 0.397504950 0.485692230 0.327909150 0.543789990 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) 0.32382780 0.76957952 0.52729643 0.32877887 0.30316582 0.54517810 0.43317209 0.62457439 0.51706561 0.32120713 0.85159938 0.39228395 0.38153810 0.85572666 0.64624563 0.17889559 0.71774226 0.56271446 0.25450891 0.42431379 0.61459512 0.29909355 0.17192164 0.62854099 0.55697228 0.68167091 0.47517935 0.27679753 0.28507298 0.39687615 0.38391963 0.55947528 0.39750495 0.48569223 0.32790915 0.54378999 position of ions in cartesian coordinates (Angst): 3.23827800 7.69579520 5.27296430 3.28778870 3.03165820 5.45178100 4.33172090 6.24574390 5.17065610 3.21207130 8.51599380 3.92283950 3.81538100 8.55726660 6.46245630 1.78895590 7.17742260 5.62714460 2.54508910 4.24313790 6.14595120 2.99093550 1.71921640 6.28540990 5.56972280 6.81670910 4.75179350 2.76797530 2.85072980 3.96876150 3.83919630 5.59475280 3.97504950 4.85692230 3.27909150 5.43789990 -------------------------------------------------------------------------------------------------------- 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 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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 2265 Maximum index for augmentation-charges 4068 (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) : 0.7981622E+03 (-0.2596859E+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 = 1884.27024857 -Hartree energ DENC = -7377.08819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61575526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01975103 eigenvalues EBANDS = -457.42969759 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.16222768 eV energy without entropy = 798.18197870 energy(sigma->0) = 798.16881135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6959938E+03 (-0.6787650E+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 = 1884.27024857 -Hartree energ DENC = -7377.08819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61575526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00200479 eigenvalues EBANDS = -1153.44527531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.16840577 eV energy without entropy = 102.16640099 energy(sigma->0) = 102.16773751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1657165E+03 (-0.1653920E+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 = 1884.27024857 -Hartree energ DENC = -7377.08819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61575526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01127958 eigenvalues EBANDS = -1319.17107911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.54812324 eV energy without entropy = -63.55940281 energy(sigma->0) = -63.55188309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4587714E+01 (-0.4573053E+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 = 1884.27024857 -Hartree energ DENC = -7377.08819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61575526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159765 eigenvalues EBANDS = -1323.75911090 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13583695 eV energy without entropy = -68.14743460 energy(sigma->0) = -68.13970283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5209662E-01 (-0.5196703E-01) number of electron 75.9999859 magnetization augmentation part 12.0582405 magnetization Broyden mixing: rms(total) = 0.19806E+01 rms(broyden)= 0.19761E+01 rms(prec ) = 0.22660E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7377.08819619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61575526 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1323.81120627 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18793357 eV energy without entropy = -68.19952997 energy(sigma->0) = -68.19179903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4570306E+01 (-0.1878301E+01) number of electron 75.9999866 magnetization augmentation part 11.2302851 magnetization Broyden mixing: rms(total) = 0.10926E+01 rms(broyden)= 0.10918E+01 rms(prec ) = 0.11425E+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 = 1884.27024857 -Hartree energ DENC = -7476.28592805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21041798 PAW double counting = 6578.05360679 -6592.78446161 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1223.82561171 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61762780 eV energy without entropy = -63.62922425 energy(sigma->0) = -63.62149328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.1461475E+00 (-0.9153818E-01) number of electron 75.9999867 magnetization augmentation part 11.2012375 magnetization Broyden mixing: rms(total) = 0.39778E+00 rms(broyden)= 0.39775E+00 rms(prec ) = 0.43049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 1.0607 1.6165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7488.31167602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.07642332 PAW double counting = 8087.89816117 -8101.27028631 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1213.87845129 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47148032 eV energy without entropy = -63.48307676 energy(sigma->0) = -63.47534580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1008876E-02 (-0.8808709E-02) number of electron 75.9999867 magnetization augmentation part 11.2030663 magnetization Broyden mixing: rms(total) = 0.13601E+00 rms(broyden)= 0.13601E+00 rms(prec ) = 0.15164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.3732 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7494.91745020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52244688 PAW double counting = 8885.30524778 -8897.89549107 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1208.49957360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47047145 eV energy without entropy = -63.48206786 energy(sigma->0) = -63.47433692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1076275E-01 (-0.1746755E-02) number of electron 75.9999867 magnetization augmentation part 11.1987722 magnetization Broyden mixing: rms(total) = 0.31853E-01 rms(broyden)= 0.31840E-01 rms(prec ) = 0.37917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 2.4278 1.6727 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7500.35451145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86272240 PAW double counting = 9297.58875159 -9309.78885355 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1203.80369197 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48123420 eV energy without entropy = -63.49283062 energy(sigma->0) = -63.48509967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2162469E-02 (-0.4597366E-03) number of electron 75.9999867 magnetization augmentation part 11.1969638 magnetization Broyden mixing: rms(total) = 0.15067E-01 rms(broyden)= 0.15054E-01 rms(prec ) = 0.19182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4379 2.4751 1.8235 0.9689 0.9689 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7501.81134393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91264018 PAW double counting = 9263.96832276 -9276.14506132 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.42230315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48339667 eV energy without entropy = -63.49499310 energy(sigma->0) = -63.48726214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9260760E-03 (-0.5548248E-04) number of electron 75.9999867 magnetization augmentation part 11.1976466 magnetization Broyden mixing: rms(total) = 0.73584E-02 rms(broyden)= 0.73557E-02 rms(prec ) = 0.11169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.5384 2.0887 1.1608 1.1608 1.0077 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7502.14079479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91633576 PAW double counting = 9248.63878715 -9260.80833714 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.10466252 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48432274 eV energy without entropy = -63.49591917 energy(sigma->0) = -63.48818822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1388610E-02 (-0.3348702E-04) number of electron 75.9999867 magnetization augmentation part 11.1982051 magnetization Broyden mixing: rms(total) = 0.32058E-02 rms(broyden)= 0.32028E-02 rms(prec ) = 0.63538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 2.7424 2.4100 1.4801 0.9981 0.9981 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7502.66399189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92192285 PAW double counting = 9226.78338784 -9238.95300011 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1201.58837883 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48571135 eV energy without entropy = -63.49730778 energy(sigma->0) = -63.48957683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.9055855E-03 (-0.1308025E-04) number of electron 75.9999867 magnetization augmentation part 11.1978323 magnetization Broyden mixing: rms(total) = 0.30471E-02 rms(broyden)= 0.30464E-02 rms(prec ) = 0.45188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 2.8818 2.4098 1.9437 1.1263 1.1263 1.0192 0.9039 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.11951131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92948351 PAW double counting = 9219.79191957 -9231.96463182 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1201.13822568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48661694 eV energy without entropy = -63.49821337 energy(sigma->0) = -63.49048242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.6583704E-03 (-0.9770360E-05) number of electron 75.9999867 magnetization augmentation part 11.1971687 magnetization Broyden mixing: rms(total) = 0.13698E-02 rms(broyden)= 0.13690E-02 rms(prec ) = 0.24783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 3.2795 2.5081 2.1947 1.3642 0.8893 1.0449 1.0449 0.9658 0.9658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.48151388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93518539 PAW double counting = 9226.34380914 -9238.51710884 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.78199591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48727531 eV energy without entropy = -63.49887174 energy(sigma->0) = -63.49114079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.2935985E-03 (-0.2791700E-05) number of electron 75.9999867 magnetization augmentation part 11.1975622 magnetization Broyden mixing: rms(total) = 0.54721E-03 rms(broyden)= 0.54634E-03 rms(prec ) = 0.12919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 4.1127 2.6834 2.2523 1.6518 1.0624 1.0624 1.1349 0.9481 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.62262837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93301702 PAW double counting = 9228.04845076 -9240.21889381 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.64186330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48756891 eV energy without entropy = -63.49916534 energy(sigma->0) = -63.49143438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.1869265E-03 (-0.1178599E-05) number of electron 75.9999867 magnetization augmentation part 11.1975470 magnetization Broyden mixing: rms(total) = 0.44122E-03 rms(broyden)= 0.44088E-03 rms(prec ) = 0.81936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 5.0029 2.7056 2.3548 1.8591 1.2005 1.2005 1.0634 1.0634 0.9586 0.9586 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.74779680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93370008 PAW double counting = 9228.75956418 -9240.93036205 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.51721003 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48775584 eV energy without entropy = -63.49935226 energy(sigma->0) = -63.49162131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1196091E-03 (-0.6588722E-06) number of electron 75.9999867 magnetization augmentation part 11.1975131 magnetization Broyden mixing: rms(total) = 0.25411E-03 rms(broyden)= 0.25398E-03 rms(prec ) = 0.46503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8648 6.0035 2.9542 2.4118 2.2422 1.5388 1.1329 1.1329 0.9309 0.9309 0.9102 1.0944 1.0944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.80933099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93444221 PAW double counting = 9228.68550563 -9240.85647674 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.45636434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48787544 eV energy without entropy = -63.49947187 energy(sigma->0) = -63.49174092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.6491500E-04 (-0.3441027E-06) number of electron 75.9999867 magnetization augmentation part 11.1975283 magnetization Broyden mixing: rms(total) = 0.10924E-03 rms(broyden)= 0.10917E-03 rms(prec ) = 0.22585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9735 6.8023 3.4486 2.6464 2.3677 1.8503 1.3486 1.0900 1.0900 1.1174 1.1174 0.9284 0.9284 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.83115726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93431294 PAW double counting = 9228.12631325 -9240.29728458 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.43447349 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48794036 eV energy without entropy = -63.49953679 energy(sigma->0) = -63.49180584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3471643E-04 (-0.1968591E-06) number of electron 75.9999867 magnetization augmentation part 11.1975350 magnetization Broyden mixing: rms(total) = 0.11305E-03 rms(broyden)= 0.11299E-03 rms(prec ) = 0.14809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9285 6.9249 3.6345 2.6508 2.2204 2.0201 1.3861 1.1296 1.1296 1.0886 1.0886 0.9352 0.9352 0.9104 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.83818493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93423719 PAW double counting = 9227.93675198 -9240.10762307 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.42750503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48797508 eV energy without entropy = -63.49957150 energy(sigma->0) = -63.49184055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5230157E-05 (-0.4173289E-07) number of electron 75.9999867 magnetization augmentation part 11.1975350 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.27024857 -Hartree energ DENC = -7503.84226772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93438525 PAW double counting = 9228.06979657 -9240.24069365 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.42354954 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48798031 eV energy without entropy = -63.49957673 energy(sigma->0) = -63.49184578 -------------------------------------------------------------------------------------------------------- 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 -96.0269 2 -95.8156 3 -76.7784 4 -86.0608 5 -86.0473 6 -86.0402 7 -85.7441 8 -85.7079 9 -86.3162 10 -85.6816 11 -86.3066 12 -85.5631 E-fermi : -6.2498 XC(G=0): -2.1666 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6436 2.00000 2 -30.6798 2.00000 3 -30.5485 2.00000 4 -30.0410 2.00000 5 -30.0221 2.00000 6 -29.8049 2.00000 7 -29.7072 2.00000 8 -29.6693 2.00000 9 -29.5595 2.00000 10 -20.0082 2.00000 11 -14.5181 2.00000 12 -14.0221 2.00000 13 -13.8547 2.00000 14 -13.0351 2.00000 15 -12.4862 2.00000 16 -12.3088 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150.15689 -3.35809 -1.63455 0.02445 Kinetic 1610.11399 1640.66658 1615.89352 -25.68438 -15.85849 0.65135 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8456642 -9.9645789 -10.7095231 0.5448936 0.1072615 -0.0844967 in kB -17.3766774 -15.9650224 -17.1585552 0.8730162 0.1718520 -0.1353786 external PRESSURE = -16.8334183 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 ----------------------------------------------------------------------------------------------- 0.262E+02 -.388E+02 -.184E+02 -.254E+02 0.380E+02 0.184E+02 -.853E+00 0.804E+00 -.885E-02 0.114E-03 -.593E-07 -.718E-04 0.170E+02 0.588E+02 -.225E+02 -.169E+02 -.591E+02 0.226E+02 0.258E+00 0.354E+00 -.166E+00 -.801E-04 -.221E-04 -.916E-04 -.650E+02 0.317E+02 -.192E+03 0.620E+02 -.498E+02 0.225E+03 0.294E+01 0.182E+02 -.337E+02 -.348E-04 0.191E-03 0.489E-03 0.613E+02 -.217E+03 0.343E+03 -.621E+02 0.243E+03 -.386E+03 0.872E+00 -.261E+02 0.435E+02 0.108E-03 0.144E-03 0.213E-05 -.111E+03 -.178E+03 -.329E+03 0.129E+03 0.206E+03 0.368E+03 -.185E+02 -.280E+02 -.385E+02 0.511E-04 -.277E-03 -.249E-03 0.410E+03 -.482E+01 -.109E+03 -.456E+03 -.120E+02 0.120E+03 0.468E+02 0.168E+02 -.116E+02 0.310E-03 0.235E-04 -.311E-04 0.256E+03 -.667E+02 -.268E+03 -.280E+03 0.105E+03 0.290E+03 0.235E+02 -.381E+02 -.221E+02 0.920E-04 0.171E-04 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3.28779 3.03166 5.45178 0.402907 0.035333 -0.057907 4.33172 6.24574 5.17066 -0.050999 0.087814 -0.040086 3.21207 8.51599 3.92284 0.005076 0.038447 0.004767 3.81538 8.55727 6.46246 0.025106 0.076857 0.031276 1.78896 7.17742 5.62714 0.034322 -0.012453 -0.040109 2.54509 4.24314 6.14595 -0.107000 -0.041142 0.068335 2.99094 1.71922 6.28541 -0.046137 -0.087766 -0.021034 5.56972 6.81671 4.75179 0.067941 0.028909 -0.023584 2.76798 2.85073 3.96876 -0.049136 -0.049240 0.055658 3.83920 5.59475 3.97505 0.018124 0.033481 -0.031295 4.85692 3.27909 5.43790 -0.257197 -0.110002 0.030520 ----------------------------------------------------------------------------------- total drift: 0.007170 0.003213 -0.009939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4879803061 eV energy without entropy= -63.4995767328 energy(sigma->0) = -63.49184578 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.946 0.492 2.076 2 0.613 0.955 0.556 2.124 3 1.064 1.834 0.038 2.936 4 1.476 3.746 0.006 5.228 5 1.476 3.747 0.006 5.229 6 1.476 3.746 0.006 5.229 7 1.474 3.753 0.006 5.234 8 1.474 3.752 0.006 5.232 9 1.494 3.643 0.011 5.148 10 1.475 3.750 0.006 5.231 11 1.494 3.643 0.010 5.147 12 1.475 3.748 0.006 5.229 -------------------------------------------------- tot 15.63 37.26 1.15 54.04 total amount of memory used by VASP MPI-rank0 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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): 175.395 User time (sec): 174.536 System time (sec): 0.860 Elapsed time (sec): 175.727 Maximum memory used (kb): 906880. Average memory used (kb): N/A Minor page faults: 162741 Major page faults: 0 Voluntary context switches: 4157