vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:09:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.324 0.770 0.527- 5 1.58 4 1.58 6 1.58 3 1.82 2 0.329 0.303 0.545- 12 1.58 10 1.58 8 1.58 7 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.44 1 1.82 4 0.322 0.852 0.392- 1 1.58 5 0.381 0.856 0.646- 1 1.58 6 0.179 0.717 0.563- 1 1.58 7 0.254 0.424 0.615- 2 1.59 8 0.299 0.172 0.629- 2 1.58 9 0.557 0.681 0.475- 3 1.43 10 0.277 0.285 0.397- 2 1.58 11 0.384 0.560 0.397- 3 1.44 12 0.485 0.328 0.543- 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) 0.323879120 0.769798800 0.527427690 0.329420920 0.302822090 0.545173400 0.433086330 0.624534830 0.516712590 0.321537210 0.851636480 0.392364890 0.380887800 0.856263220 0.646276340 0.178859860 0.717453920 0.562925590 0.254310280 0.424203750 0.614680580 0.299308040 0.171884430 0.629085330 0.557062290 0.681379280 0.475315560 0.276798410 0.284876650 0.396863140 0.383792910 0.560291600 0.397105830 0.485460540 0.327606730 0.543339790 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) 0.32387912 0.76979880 0.52742769 0.32942092 0.30282209 0.54517340 0.43308633 0.62453483 0.51671259 0.32153721 0.85163648 0.39236489 0.38088780 0.85626322 0.64627634 0.17885986 0.71745392 0.56292559 0.25431028 0.42420375 0.61468058 0.29930804 0.17188443 0.62908533 0.55706229 0.68137928 0.47531556 0.27679841 0.28487665 0.39686314 0.38379291 0.56029160 0.39710583 0.48546054 0.32760673 0.54333979 position of ions in cartesian coordinates (Angst): 3.23879120 7.69798800 5.27427690 3.29420920 3.02822090 5.45173400 4.33086330 6.24534830 5.16712590 3.21537210 8.51636480 3.92364890 3.80887800 8.56263220 6.46276340 1.78859860 7.17453920 5.62925590 2.54310280 4.24203750 6.14680580 2.99308040 1.71884430 6.29085330 5.57062290 6.81379280 4.75315560 2.76798410 2.84876650 3.96863140 3.83792910 5.60291600 3.97105830 4.85460540 3.27606730 5.43339790 -------------------------------------------------------------------------------------------------------- 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 2267 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7981045E+03 (-0.2596939E+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 = 1882.52372752 -Hartree energ DENC = -7375.31916361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62131967 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01917933 eigenvalues EBANDS = -457.51604096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.10453194 eV energy without entropy = 798.12371127 energy(sigma->0) = 798.11092505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6965544E+03 (-0.6795691E+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 = 1882.52372752 -Hartree energ DENC = -7375.31916361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62131967 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00216353 eigenvalues EBANDS = -1154.09179526 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.55012050 eV energy without entropy = 101.54795697 energy(sigma->0) = 101.54939933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1651281E+03 (-0.1648063E+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 = 1882.52372752 -Hartree energ DENC = -7375.31916361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62131967 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01124764 eigenvalues EBANDS = -1319.22899338 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.57799351 eV energy without entropy = -63.58924115 energy(sigma->0) = -63.58174272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4556344E+01 (-0.4541312E+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 = 1882.52372752 -Hartree energ DENC = -7375.31916361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62131967 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161947 eigenvalues EBANDS = -1323.78570882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13433711 eV energy without entropy = -68.14595658 energy(sigma->0) = -68.13821027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.5621199E-01 (-0.5604480E-01) number of electron 75.9999872 magnetization augmentation part 12.0591212 magnetization Broyden mixing: rms(total) = 0.19798E+01 rms(broyden)= 0.19753E+01 rms(prec ) = 0.22654E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7375.31916361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62131967 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1323.84189771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19054910 eV energy without entropy = -68.20214548 energy(sigma->0) = -68.19441456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4571569E+01 (-0.1878427E+01) number of electron 75.9999879 magnetization augmentation part 11.2308272 magnetization Broyden mixing: rms(total) = 0.10915E+01 rms(broyden)= 0.10907E+01 rms(prec ) = 0.11414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7474.54287287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21716154 PAW double counting = 6577.17232496 -6591.90344559 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1223.82997554 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61897975 eV energy without entropy = -63.63057620 energy(sigma->0) = -63.62284523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 955 total energy-change (2. order) : 0.1458743E+00 (-0.9177784E-01) number of electron 75.9999879 magnetization augmentation part 11.2014280 magnetization Broyden mixing: rms(total) = 0.39797E+00 rms(broyden)= 0.39795E+00 rms(prec ) = 0.43066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 1.0621 1.6157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7486.57708544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08378732 PAW double counting = 8084.05427625 -8097.42466219 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1213.87724911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47310543 eV energy without entropy = -63.48470187 energy(sigma->0) = -63.47697091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1069477E-02 (-0.8919761E-02) number of electron 75.9999879 magnetization augmentation part 11.2040669 magnetization Broyden mixing: rms(total) = 0.13593E+00 rms(broyden)= 0.13592E+00 rms(prec ) = 0.15155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 2.3719 1.0870 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7493.12919293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52651598 PAW double counting = 8880.53225255 -8893.11852030 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1208.55091898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47203595 eV energy without entropy = -63.48363237 energy(sigma->0) = -63.47590142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1076030E-01 (-0.1720618E-02) number of electron 75.9999879 magnetization augmentation part 11.1994691 magnetization Broyden mixing: rms(total) = 0.31579E-01 rms(broyden)= 0.31567E-01 rms(prec ) = 0.37576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.4339 1.6663 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7498.59653553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86908825 PAW double counting = 9292.24004683 -9304.44102702 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1203.82219651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48279625 eV energy without entropy = -63.49439268 energy(sigma->0) = -63.48666173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2162670E-02 (-0.4154516E-03) number of electron 75.9999879 magnetization augmentation part 11.1975536 magnetization Broyden mixing: rms(total) = 0.15002E-01 rms(broyden)= 0.14991E-01 rms(prec ) = 0.18975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.4792 1.8372 0.9849 0.9849 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7500.07970596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92078807 PAW double counting = 9260.59641996 -9272.77304636 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.41724237 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48495892 eV energy without entropy = -63.49655536 energy(sigma->0) = -63.48882440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9879470E-03 (-0.5091830E-04) number of electron 75.9999879 magnetization augmentation part 11.1983833 magnetization Broyden mixing: rms(total) = 0.69817E-02 rms(broyden)= 0.69791E-02 rms(prec ) = 0.10741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.5455 2.1299 1.1639 1.1639 1.0162 0.8047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7500.41331347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92342399 PAW double counting = 9243.17784018 -9255.34742330 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.09430200 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48594687 eV energy without entropy = -63.49754330 energy(sigma->0) = -63.48981235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.1371519E-02 (-0.2989230E-04) number of electron 75.9999879 magnetization augmentation part 11.1989542 magnetization Broyden mixing: rms(total) = 0.32184E-02 rms(broyden)= 0.32159E-02 rms(prec ) = 0.61870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 2.7617 2.4118 1.5000 0.9902 0.9902 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7500.93825351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92893183 PAW double counting = 9221.13899078 -9233.30914365 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1201.57567157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48731839 eV energy without entropy = -63.49891482 energy(sigma->0) = -63.49118387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8806885E-03 (-0.1283607E-04) number of electron 75.9999879 magnetization augmentation part 11.1984675 magnetization Broyden mixing: rms(total) = 0.29668E-02 rms(broyden)= 0.29660E-02 rms(prec ) = 0.43849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 2.8655 2.4017 2.0504 1.1293 1.1293 1.0417 0.9014 0.9014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7501.39491721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93703010 PAW double counting = 9215.58694938 -9227.76037375 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1201.12471533 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48819908 eV energy without entropy = -63.49979551 energy(sigma->0) = -63.49206456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.6505011E-03 (-0.8223220E-05) number of electron 75.9999879 magnetization augmentation part 11.1978576 magnetization Broyden mixing: rms(total) = 0.12427E-02 rms(broyden)= 0.12420E-02 rms(prec ) = 0.23316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 3.2963 2.5351 2.2551 1.4035 0.8873 1.0317 1.0317 0.9653 0.9653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7501.75193357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94237283 PAW double counting = 9222.52910620 -9234.70269898 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.77352380 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48884958 eV energy without entropy = -63.50044601 energy(sigma->0) = -63.49271506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2712982E-03 (-0.2426098E-05) number of electron 75.9999879 magnetization augmentation part 11.1981885 magnetization Broyden mixing: rms(total) = 0.55315E-03 rms(broyden)= 0.55240E-03 rms(prec ) = 0.12633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7098 4.2933 2.6959 2.2147 1.7847 1.1356 1.0693 1.0693 0.9458 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7501.88749472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94030278 PAW double counting = 9223.76394910 -9235.93482703 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.63887875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48912088 eV energy without entropy = -63.50071731 energy(sigma->0) = -63.49298636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1971501E-03 (-0.1444726E-05) number of electron 75.9999879 magnetization augmentation part 11.1982748 magnetization Broyden mixing: rms(total) = 0.39068E-03 rms(broyden)= 0.39027E-03 rms(prec ) = 0.75140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 5.1544 2.7401 2.4264 1.8532 1.2718 1.2718 1.0815 1.0815 0.9516 0.9516 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7502.01041123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94043314 PAW double counting = 9223.95688891 -9236.12780518 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.51625140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48931803 eV energy without entropy = -63.50091446 energy(sigma->0) = -63.49318351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1163751E-03 (-0.6527949E-06) number of electron 75.9999879 magnetization augmentation part 11.1981917 magnetization Broyden mixing: rms(total) = 0.23364E-03 rms(broyden)= 0.23352E-03 rms(prec ) = 0.41281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8821 6.0679 2.9630 2.5042 2.1435 1.6350 1.1207 1.1207 0.9336 0.9336 0.9279 1.1646 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7502.07532107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94177914 PAW double counting = 9224.16954144 -9236.34097343 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.45228821 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48943440 eV energy without entropy = -63.50103084 energy(sigma->0) = -63.49329988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.5304033E-04 (-0.2863003E-06) number of electron 75.9999879 magnetization augmentation part 11.1981963 magnetization Broyden mixing: rms(total) = 0.10150E-03 rms(broyden)= 0.10144E-03 rms(prec ) = 0.20542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9507 6.6649 3.3261 2.6699 2.3985 1.7212 1.2662 1.2662 1.0972 1.0972 0.9379 0.9379 1.0385 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7502.09273952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94160828 PAW double counting = 9223.61363460 -9235.78503181 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.43478673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48948744 eV energy without entropy = -63.50108388 energy(sigma->0) = -63.49335292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2891131E-04 (-0.1626592E-06) number of electron 75.9999879 magnetization augmentation part 11.1982229 magnetization Broyden mixing: rms(total) = 0.10287E-03 rms(broyden)= 0.10282E-03 rms(prec ) = 0.13504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9535 7.0466 3.7209 2.6923 2.3347 1.9396 1.4692 1.1123 1.1123 0.9360 0.9360 1.0861 1.0861 0.9721 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7502.09464179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94131495 PAW double counting = 9223.34686988 -9235.51807633 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.43281081 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48951635 eV energy without entropy = -63.50111279 energy(sigma->0) = -63.49338183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.6667507E-05 (-0.3940655E-07) number of electron 75.9999879 magnetization augmentation part 11.1982229 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1882.52372752 -Hartree energ DENC = -7502.09873243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94143424 PAW double counting = 9223.48330955 -9235.65454071 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1200.42882140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48952302 eV energy without entropy = -63.50111946 energy(sigma->0) = -63.49338850 -------------------------------------------------------------------------------------------------------- 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 -96.0256 2 -95.8181 3 -76.7728 4 -86.0643 5 -86.0607 6 -86.0154 7 -85.6893 8 -85.7028 9 -86.3104 10 -85.6661 11 -86.3186 12 -85.6410 E-fermi : -6.2335 XC(G=0): -2.1672 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6664 2.00000 2 -30.6775 2.00000 3 -30.5416 2.00000 4 -30.0511 2.00000 5 -30.0056 2.00000 6 -29.8154 2.00000 7 -29.6587 2.00000 8 -29.6551 2.00000 9 -29.6296 2.00000 10 -19.9950 2.00000 11 -14.5200 2.00000 12 -14.0204 2.00000 13 -13.8647 2.00000 14 -13.0366 2.00000 15 -12.4878 2.00000 16 -12.3052 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150.14606 -3.35596 -1.62067 0.02145 Kinetic 1609.95748 1641.04366 1615.77909 -25.64558 -15.77148 0.63950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5767112 -10.1675703 -10.7462626 0.7348568 0.0893780 0.0617502 in kB -16.9457670 -16.2902506 -17.2174184 1.1773709 0.1431994 0.0989348 external PRESSURE = -16.8178120 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 ----------------------------------------------------------------------------------------------- 0.263E+02 -.383E+02 -.189E+02 -.255E+02 0.376E+02 0.189E+02 -.977E+00 0.679E+00 0.328E-02 0.160E-03 -.173E-04 -.614E-04 0.177E+02 0.584E+02 -.226E+02 -.175E+02 -.587E+02 0.227E+02 -.291E+00 0.429E+00 -.881E-01 -.162E-04 -.893E-04 -.193E-03 -.648E+02 0.320E+02 -.192E+03 0.617E+02 -.501E+02 0.226E+03 0.300E+01 0.182E+02 -.337E+02 0.152E-04 0.172E-03 0.267E-03 0.609E+02 -.217E+03 0.343E+03 -.616E+02 0.243E+03 -.386E+03 0.765E+00 -.261E+02 0.436E+02 0.112E-03 0.129E-03 0.121E-03 -.110E+03 -.177E+03 -.329E+03 0.128E+03 0.206E+03 0.368E+03 -.183E+02 -.282E+02 -.386E+02 0.278E-04 -.248E-03 -.304E-03 0.409E+03 -.444E+01 -.109E+03 -.456E+03 -.125E+02 0.120E+03 0.466E+02 0.169E+02 -.116E+02 0.386E-03 0.987E-04 -.930E-04 0.256E+03 -.662E+02 -.267E+03 -.279E+03 0.104E+03 0.288E+03 0.236E+02 -.377E+02 -.219E+02 0.144E-03 -.111E-03 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3.29421 3.02822 5.45173 -0.051355 0.122925 -0.004645 4.33086 6.24535 5.16713 -0.073738 0.130560 0.048534 3.21537 8.51636 3.92365 -0.006446 0.052249 -0.011966 3.80888 8.56263 6.46276 0.059437 0.097160 0.071474 1.78860 7.17454 5.62926 0.115473 0.024899 -0.068994 2.54310 4.24204 6.14681 0.010278 -0.185112 -0.019679 2.99308 1.71884 6.29085 -0.020873 -0.064034 -0.056000 5.57062 6.81379 4.75316 0.103136 0.046474 -0.036891 2.76798 2.84877 3.96863 -0.016298 -0.055734 0.116473 3.83793 5.60292 3.97106 -0.001604 -0.009365 -0.094207 4.85461 3.27607 5.43340 0.016824 -0.065421 0.034331 ----------------------------------------------------------------------------------- total drift: 0.000964 0.005322 -0.008153 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4895230217 eV energy without entropy= -63.5011194553 energy(sigma->0) = -63.49338850 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.491 2.075 2 0.613 0.955 0.555 2.123 3 1.063 1.836 0.039 2.938 4 1.476 3.746 0.006 5.228 5 1.476 3.748 0.006 5.230 6 1.476 3.745 0.006 5.227 7 1.474 3.751 0.006 5.231 8 1.474 3.751 0.006 5.231 9 1.494 3.644 0.011 5.149 10 1.475 3.749 0.006 5.230 11 1.494 3.645 0.010 5.149 12 1.475 3.751 0.006 5.232 -------------------------------------------------- tot 15.63 37.27 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): 175.438 User time (sec): 174.590 System time (sec): 0.848 Elapsed time (sec): 175.616 Maximum memory used (kb): 905516. Average memory used (kb): N/A Minor page faults: 166310 Major page faults: 0 Voluntary context switches: 2488