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 01:59:53 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 1.81 2 0.330 0.305 0.545- 12 1.58 10 1.58 8 1.58 7 1.59 3 0.433 0.626 0.517- 9 1.43 11 1.44 1 1.81 4 0.319 0.852 0.392- 1 1.58 5 0.386 0.853 0.646- 1 1.58 6 0.178 0.719 0.561- 1 1.58 7 0.252 0.425 0.615- 2 1.59 8 0.297 0.172 0.624- 2 1.58 9 0.556 0.684 0.474- 3 1.43 10 0.276 0.286 0.398- 2 1.58 11 0.387 0.553 0.401- 3 1.44 12 0.486 0.328 0.547- 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) 0.323725340 0.770136320 0.527257650 0.329783750 0.305347420 0.544700760 0.432955520 0.625581760 0.516901070 0.319057840 0.851857610 0.392241770 0.386272740 0.853057510 0.646101420 0.177971710 0.719393460 0.561171340 0.252464300 0.424568930 0.615302610 0.297300530 0.172394040 0.624262360 0.556184860 0.683623780 0.473968680 0.275663730 0.285559960 0.397538620 0.386908490 0.553490000 0.401267140 0.486114930 0.327740980 0.546557310 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) 0.32372534 0.77013632 0.52725765 0.32978375 0.30534742 0.54470076 0.43295552 0.62558176 0.51690107 0.31905784 0.85185761 0.39224177 0.38627274 0.85305751 0.64610142 0.17797171 0.71939346 0.56117134 0.25246430 0.42456893 0.61530261 0.29730053 0.17239404 0.62426236 0.55618486 0.68362378 0.47396868 0.27566373 0.28555996 0.39753862 0.38690849 0.55349000 0.40126714 0.48611493 0.32774098 0.54655731 position of ions in cartesian coordinates (Angst): 3.23725340 7.70136320 5.27257650 3.29783750 3.05347420 5.44700760 4.32955520 6.25581760 5.16901070 3.19057840 8.51857610 3.92241770 3.86272740 8.53057510 6.46101420 1.77971710 7.19393460 5.61171340 2.52464300 4.24568930 6.15302610 2.97300530 1.72394040 6.24262360 5.56184860 6.83623780 4.73968680 2.75663730 2.85559960 3.97538620 3.86908490 5.53490000 4.01267140 4.86114930 3.27740980 5.46557310 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2271 Maximum index for augmentation-charges 4070 (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) : 0.7985506E+03 (-0.2597227E+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 = 1892.19934054 -Hartree energ DENC = -7384.35316078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66447991 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01426727 eigenvalues EBANDS = -457.75969342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.55056764 eV energy without entropy = 798.56483491 energy(sigma->0) = 798.55532340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6962428E+03 (-0.6788682E+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 = 1892.19934054 -Hartree energ DENC = -7384.35316078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66447991 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00214990 eigenvalues EBANDS = -1154.01887481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.30780342 eV energy without entropy = 102.30565351 energy(sigma->0) = 102.30708678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) :-0.1659521E+03 (-0.1656461E+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 = 1892.19934054 -Hartree energ DENC = -7384.35316078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66447991 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01179823 eigenvalues EBANDS = -1319.98060510 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.64427855 eV energy without entropy = -63.65607678 energy(sigma->0) = -63.64821129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4478355E+01 (-0.4462060E+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 = 1892.19934054 -Hartree energ DENC = -7384.35316078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66447991 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161969 eigenvalues EBANDS = -1324.45878120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.12263319 eV energy without entropy = -68.13425288 energy(sigma->0) = -68.12650642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.5811405E-01 (-0.5794628E-01) number of electron 75.9999730 magnetization augmentation part 12.0618655 magnetization Broyden mixing: rms(total) = 0.19852E+01 rms(broyden)= 0.19808E+01 rms(prec ) = 0.22700E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7384.35316078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66447991 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1324.51687199 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18074724 eV energy without entropy = -68.19234367 energy(sigma->0) = -68.18461272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) : 0.4575913E+01 (-0.1876433E+01) number of electron 75.9999744 magnetization augmentation part 11.2353104 magnetization Broyden mixing: rms(total) = 0.10937E+01 rms(broyden)= 0.10930E+01 rms(prec ) = 0.11436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7483.45553734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26058256 PAW double counting = 6584.08110401 -6598.81610334 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1224.61832068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.60483408 eV energy without entropy = -63.61643047 energy(sigma->0) = -63.60869955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1470657E+00 (-0.9208267E-01) number of electron 75.9999745 magnetization augmentation part 11.2053426 magnetization Broyden mixing: rms(total) = 0.39807E+00 rms(broyden)= 0.39805E+00 rms(prec ) = 0.43061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 1.0632 1.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7495.58688707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13870487 PAW double counting = 8104.91897823 -8118.29945543 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1214.57254970 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45776837 eV energy without entropy = -63.46936478 energy(sigma->0) = -63.46163384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.6294006E-03 (-0.8916585E-02) number of electron 75.9999745 magnetization augmentation part 11.2082425 magnetization Broyden mixing: rms(total) = 0.13563E+00 rms(broyden)= 0.13562E+00 rms(prec ) = 0.15112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.3739 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7502.03473922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58008562 PAW double counting = 8907.39311770 -8919.99251938 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.34652440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45713897 eV energy without entropy = -63.46873537 energy(sigma->0) = -63.46100444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1093644E-01 (-0.1723270E-02) number of electron 75.9999746 magnetization augmentation part 11.2035541 magnetization Broyden mixing: rms(total) = 0.31669E-01 rms(broyden)= 0.31657E-01 rms(prec ) = 0.37524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.4314 1.6557 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7507.40866058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92188876 PAW double counting = 9321.08420477 -9333.30164671 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1204.70730237 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46807541 eV energy without entropy = -63.47967181 energy(sigma->0) = -63.47194088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2018789E-02 (-0.4239552E-03) number of electron 75.9999746 magnetization augmentation part 11.2018483 magnetization Broyden mixing: rms(total) = 0.15192E-01 rms(broyden)= 0.15181E-01 rms(prec ) = 0.19072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.4762 1.8288 0.9780 0.9780 0.9586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7508.78612806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97023919 PAW double counting = 9289.07321186 -9301.26696144 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.40389648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47009420 eV energy without entropy = -63.48169060 energy(sigma->0) = -63.47395967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9295341E-03 (-0.5025868E-04) number of electron 75.9999746 magnetization augmentation part 11.2025736 magnetization Broyden mixing: rms(total) = 0.71291E-02 rms(broyden)= 0.71267E-02 rms(prec ) = 0.10768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.5424 2.1171 1.1590 1.1590 1.0169 0.8115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7509.11404630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97382429 PAW double counting = 9271.89628965 -9284.08325430 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.08727780 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47102374 eV energy without entropy = -63.48262014 energy(sigma->0) = -63.47488920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1282760E-02 (-0.2881545E-04) number of electron 75.9999746 magnetization augmentation part 11.2030973 magnetization Broyden mixing: rms(total) = 0.30582E-02 rms(broyden)= 0.30557E-02 rms(prec ) = 0.60753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5051 2.7550 2.4177 1.5040 0.9914 0.9914 0.9379 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7509.60930119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97939596 PAW double counting = 9250.17067126 -9262.35815615 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.59835710 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47230650 eV energy without entropy = -63.48390290 energy(sigma->0) = -63.47617196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.8578129E-03 (-0.1267323E-04) number of electron 75.9999746 magnetization augmentation part 11.2026952 magnetization Broyden mixing: rms(total) = 0.29033E-02 rms(broyden)= 0.29026E-02 rms(prec ) = 0.43098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 2.8509 2.3694 2.1054 1.1321 1.1321 1.0494 0.9108 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.05155684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98702321 PAW double counting = 9243.82555287 -9256.01612356 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.16150071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47316431 eV energy without entropy = -63.48476071 energy(sigma->0) = -63.47702978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.6232064E-03 (-0.8249272E-05) number of electron 75.9999746 magnetization augmentation part 11.2020805 magnetization Broyden mixing: rms(total) = 0.12043E-02 rms(broyden)= 0.12036E-02 rms(prec ) = 0.22787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 3.2924 2.5224 2.2518 1.4034 0.8926 1.0351 1.0351 0.9651 0.9651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.39844133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99230954 PAW double counting = 9250.88127850 -9263.07197322 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.82040173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47378752 eV energy without entropy = -63.48538392 energy(sigma->0) = -63.47765298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.2587307E-03 (-0.2429967E-05) number of electron 75.9999746 magnetization augmentation part 11.2024488 magnetization Broyden mixing: rms(total) = 0.52629E-03 rms(broyden)= 0.52546E-03 rms(prec ) = 0.12308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 4.2572 2.6938 2.2310 1.7480 1.1524 1.0739 1.0739 0.9435 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.52525376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99008617 PAW double counting = 9251.80969303 -9263.99767156 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.69434085 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47404625 eV energy without entropy = -63.48564265 energy(sigma->0) = -63.47791171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1789490E-03 (-0.1341976E-05) number of electron 75.9999746 magnetization augmentation part 11.2024989 magnetization Broyden mixing: rms(total) = 0.39297E-03 rms(broyden)= 0.39261E-03 rms(prec ) = 0.74888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7766 5.0406 2.7144 2.4057 1.8688 1.2592 1.2592 0.9509 0.9509 1.0814 1.0814 0.9301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.64638665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99048985 PAW double counting = 9252.15434817 -9264.34256346 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.57355382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47422520 eV energy without entropy = -63.48582160 energy(sigma->0) = -63.47809066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1102741E-03 (-0.6406754E-06) number of electron 75.9999746 magnetization augmentation part 11.2024202 magnetization Broyden mixing: rms(total) = 0.23262E-03 rms(broyden)= 0.23250E-03 rms(prec ) = 0.41877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8865 6.1011 2.9767 2.5084 2.1259 1.6486 1.1250 1.1250 0.9313 0.9313 0.9279 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.70941342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99176228 PAW double counting = 9252.30717119 -9264.49585765 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.51143859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47433547 eV energy without entropy = -63.48593187 energy(sigma->0) = -63.47820094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.5646999E-04 (-0.3084682E-06) number of electron 75.9999746 magnetization augmentation part 11.2024256 magnetization Broyden mixing: rms(total) = 0.10129E-03 rms(broyden)= 0.10124E-03 rms(prec ) = 0.20474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9517 6.6802 3.3258 2.6479 2.4036 1.7821 1.2231 1.2231 1.1103 1.1103 0.9349 0.9349 1.0571 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.72830808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99162270 PAW double counting = 9251.81306441 -9264.00171977 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.49249193 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47439194 eV energy without entropy = -63.48598834 energy(sigma->0) = -63.47825741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2949998E-04 (-0.1693190E-06) number of electron 75.9999746 magnetization augmentation part 11.2024548 magnetization Broyden mixing: rms(total) = 0.10731E-03 rms(broyden)= 0.10726E-03 rms(prec ) = 0.13938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 7.1124 3.7101 2.7013 2.3446 1.9244 1.4862 1.1139 1.1139 0.9340 0.9340 1.0994 1.0994 0.9618 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.72952022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99130786 PAW double counting = 9251.50903329 -9263.69750311 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.49117998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47442144 eV energy without entropy = -63.48601784 energy(sigma->0) = -63.47828691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.7237913E-05 (-0.4289911E-07) number of electron 75.9999746 magnetization augmentation part 11.2024548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.19934054 -Hartree energ DENC = -7510.73368983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99142947 PAW double counting = 9251.64684634 -9263.83533415 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.48712123 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47442868 eV energy without entropy = -63.48602508 energy(sigma->0) = -63.47829414 -------------------------------------------------------------------------------------------------------- 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 -96.0482 2 -95.7942 3 -76.7824 4 -86.0671 5 -86.0931 6 -86.0616 7 -85.7091 8 -85.5991 9 -86.3107 10 -85.6441 11 -86.3959 12 -85.6946 E-fermi : -6.2253 XC(G=0): -2.1652 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7001 2.00000 2 -30.7010 2.00000 3 -30.5413 2.00000 4 -30.0885 2.00000 5 -30.0275 2.00000 6 -29.8574 2.00000 7 -29.6951 2.00000 8 -29.6547 2.00000 9 -29.5717 2.00000 10 -20.0293 2.00000 11 -14.5635 2.00000 12 -14.0119 2.00000 13 -13.9101 2.00000 14 -13.0783 2.00000 15 -12.5013 2.00000 16 -12.3410 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150.51267 -3.43984 -1.87418 0.02100 Kinetic 1609.34466 1638.99886 1619.20416 -26.29589 -17.85256 0.57430 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8521261 -9.8923128 -10.3005615 0.6197243 -0.2468239 -0.2122747 in kB -17.3870304 -15.8492393 -16.5033260 0.9929081 -0.3954557 -0.3401017 external PRESSURE = -16.5798653 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 ----------------------------------------------------------------------------------------------- 0.289E+02 -.401E+02 -.192E+02 -.280E+02 0.390E+02 0.187E+02 -.915E+00 0.104E+01 0.444E+00 0.122E-03 -.650E-04 -.779E-04 0.122E+02 0.530E+02 -.233E+02 -.127E+02 -.543E+02 0.234E+02 0.234E+00 0.115E+01 -.831E-01 -.501E-05 0.771E-04 -.180E-03 -.623E+02 0.241E+02 -.188E+03 0.596E+02 -.403E+02 0.223E+03 0.272E+01 0.163E+02 -.343E+02 -.165E-04 0.167E-03 0.284E-03 0.646E+02 -.214E+03 0.343E+03 -.663E+02 0.240E+03 -.387E+03 0.171E+01 -.260E+02 0.436E+02 0.103E-03 0.953E-04 0.106E-03 -.116E+03 -.179E+03 -.331E+03 0.137E+03 0.206E+03 0.369E+03 -.204E+02 -.268E+02 -.385E+02 -.158E-04 -.317E-03 -.298E-03 0.409E+03 -.664E+01 -.106E+03 -.456E+03 -.981E+01 0.117E+03 0.471E+02 0.165E+02 -.108E+02 0.418E-03 0.465E-04 -.772E-04 0.260E+03 -.667E+02 -.270E+03 -.284E+03 0.103E+03 0.292E+03 0.246E+02 -.369E+02 -.223E+02 0.148E-03 -.122E-04 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3.29784 3.05347 5.44701 -0.204605 -0.107983 0.082631 4.32956 6.25582 5.16901 0.034092 0.023806 0.103732 3.19058 8.51858 3.92242 0.072025 0.112280 -0.013043 3.86273 8.53058 6.46101 -0.099169 0.101311 0.000611 1.77972 7.19393 5.61171 0.096516 0.003121 0.071880 2.52464 4.24569 6.15303 0.081897 -0.101862 -0.007810 2.97301 1.72394 6.24262 0.018769 -0.125820 0.117482 5.56185 6.83624 4.73969 0.037776 0.004596 -0.053285 2.75664 2.85560 3.97539 0.061218 0.084948 -0.097442 3.86908 5.53490 4.01267 -0.020777 0.070638 -0.135790 4.86115 3.27741 5.46557 -0.014736 0.005312 -0.011634 ----------------------------------------------------------------------------------- total drift: 0.025194 -0.004670 -0.019909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4744286774 eV energy without entropy= -63.4860250774 energy(sigma->0) = -63.47829414 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.493 2.077 2 0.613 0.957 0.559 2.129 3 1.060 1.843 0.039 2.942 4 1.476 3.746 0.006 5.229 5 1.476 3.746 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.751 0.006 5.232 8 1.474 3.754 0.006 5.233 9 1.494 3.643 0.011 5.148 10 1.474 3.752 0.006 5.232 11 1.494 3.646 0.010 5.150 12 1.475 3.750 0.006 5.231 -------------------------------------------------- tot 15.62 37.28 1.15 54.06 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 174.789 User time (sec): 174.049 System time (sec): 0.740 Elapsed time (sec): 174.942 Maximum memory used (kb): 908512. Average memory used (kb): N/A Minor page faults: 165735 Major page faults: 0 Voluntary context switches: 2145