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 01:30:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.323 0.770 0.526- 5 1.58 4 1.58 6 1.58 3 1.82 2 0.328 0.305 0.545- 7 1.58 10 1.58 8 1.58 12 1.61 3 0.433 0.626 0.518- 9 1.43 11 1.45 1 1.82 4 0.318 0.854 0.392- 1 1.58 5 0.388 0.851 0.645- 1 1.58 6 0.177 0.721 0.562- 1 1.58 7 0.252 0.424 0.615- 2 1.58 8 0.297 0.172 0.624- 2 1.58 9 0.555 0.684 0.473- 3 1.43 10 0.276 0.288 0.397- 2 1.58 11 0.390 0.549 0.403- 3 1.45 12 0.487 0.328 0.547- 2 1.61 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) 0.322921180 0.770231250 0.526358780 0.327560990 0.305155500 0.544613540 0.433171430 0.626088180 0.517786720 0.318493900 0.853841610 0.392356660 0.388109320 0.851387530 0.645119850 0.177067890 0.720743680 0.561762600 0.252077320 0.424250240 0.615153230 0.297390560 0.171975620 0.624087050 0.555363170 0.684399230 0.472807810 0.275642550 0.287549970 0.396558540 0.389791840 0.549153940 0.403308150 0.486813580 0.327975020 0.547357800 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) 0.32292118 0.77023125 0.52635878 0.32756099 0.30515550 0.54461354 0.43317143 0.62608818 0.51778672 0.31849390 0.85384161 0.39235666 0.38810932 0.85138753 0.64511985 0.17706789 0.72074368 0.56176260 0.25207732 0.42425024 0.61515323 0.29739056 0.17197562 0.62408705 0.55536317 0.68439923 0.47280781 0.27564255 0.28754997 0.39655854 0.38979184 0.54915394 0.40330815 0.48681358 0.32797502 0.54735780 position of ions in cartesian coordinates (Angst): 3.22921180 7.70231250 5.26358780 3.27560990 3.05155500 5.44613540 4.33171430 6.26088180 5.17786720 3.18493900 8.53841610 3.92356660 3.88109320 8.51387530 6.45119850 1.77067890 7.20743680 5.61762600 2.52077320 4.24250240 6.15153230 2.97390560 1.71975620 6.24087050 5.55363170 6.84399230 4.72807810 2.75642550 2.87549970 3.96558540 3.89791840 5.49153940 4.03308150 4.86813580 3.27975020 5.47357800 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2274 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) : 0.7979998E+03 (-0.2596407E+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 = 1885.25191598 -Hartree energ DENC = -7378.63248500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60616495 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00851114 eigenvalues EBANDS = -457.03111539 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.99983806 eV energy without entropy = 798.00834920 energy(sigma->0) = 798.00267510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6960120E+03 (-0.6785283E+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 = 1885.25191598 -Hartree energ DENC = -7378.63248500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60616495 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00194473 eigenvalues EBANDS = -1153.05353024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.98787907 eV energy without entropy = 101.98593434 energy(sigma->0) = 101.98723083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1655445E+03 (-0.1652104E+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 = 1885.25191598 -Hartree energ DENC = -7378.63248500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60616495 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01464156 eigenvalues EBANDS = -1318.61074540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.55663926 eV energy without entropy = -63.57128082 energy(sigma->0) = -63.56151978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4551395E+01 (-0.4532412E+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 = 1885.25191598 -Hartree energ DENC = -7378.63248500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60616495 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159798 eigenvalues EBANDS = -1323.15909712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.10803456 eV energy without entropy = -68.11963254 energy(sigma->0) = -68.11190056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5447162E-01 (-0.5432043E-01) number of electron 75.9999831 magnetization augmentation part 12.0590901 magnetization Broyden mixing: rms(total) = 0.19762E+01 rms(broyden)= 0.19719E+01 rms(prec ) = 0.22627E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7378.63248500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60616495 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1323.21356721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.16250618 eV energy without entropy = -68.17410263 energy(sigma->0) = -68.16637166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.4579386E+01 (-0.1878095E+01) number of electron 75.9999845 magnetization augmentation part 11.2304643 magnetization Broyden mixing: rms(total) = 0.10895E+01 rms(broyden)= 0.10888E+01 rms(prec ) = 0.11397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2720 1.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7477.62147564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19539839 PAW double counting = 6570.84287751 -6585.56846708 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1223.42746939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.58312002 eV energy without entropy = -63.59471643 energy(sigma->0) = -63.58698549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 947 total energy-change (2. order) : 0.1488947E+00 (-0.9117032E-01) number of electron 75.9999845 magnetization augmentation part 11.2022168 magnetization Broyden mixing: rms(total) = 0.39773E+00 rms(broyden)= 0.39770E+00 rms(prec ) = 0.43066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 1.0592 1.6177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7489.36069896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04968223 PAW double counting = 8066.67067253 -8080.04015459 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1213.74974270 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.43422532 eV energy without entropy = -63.44582173 energy(sigma->0) = -63.43809079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1146340E-02 (-0.9056071E-02) number of electron 75.9999845 magnetization augmentation part 11.2038667 magnetization Broyden mixing: rms(total) = 0.13536E+00 rms(broyden)= 0.13535E+00 rms(prec ) = 0.15115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.3647 1.0861 1.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7495.89440041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49663919 PAW double counting = 8859.82775676 -8872.41289266 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1208.44619803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.43307898 eV energy without entropy = -63.44467538 energy(sigma->0) = -63.43694445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1077189E-01 (-0.1787612E-02) number of electron 75.9999845 magnetization augmentation part 11.1992294 magnetization Broyden mixing: rms(total) = 0.32259E-01 rms(broyden)= 0.32247E-01 rms(prec ) = 0.38508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 2.4326 1.6556 1.0088 1.0088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7501.18484507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83273810 PAW double counting = 9263.47847584 -9275.67607697 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.89015895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44385087 eV energy without entropy = -63.45544728 energy(sigma->0) = -63.44771634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2029613E-02 (-0.4501202E-03) number of electron 75.9999845 magnetization augmentation part 11.1976054 magnetization Broyden mixing: rms(total) = 0.15262E-01 rms(broyden)= 0.15250E-01 rms(prec ) = 0.19563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 2.4725 1.8272 0.9692 0.9692 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7502.57481242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88205580 PAW double counting = 9232.27619980 -9244.44600868 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.57933117 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44588048 eV energy without entropy = -63.45747690 energy(sigma->0) = -63.44974595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.9304423E-03 (-0.5677094E-04) number of electron 75.9999845 magnetization augmentation part 11.1982988 magnetization Broyden mixing: rms(total) = 0.72356E-02 rms(broyden)= 0.72330E-02 rms(prec ) = 0.11357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.5322 2.0928 1.1442 1.1442 1.0051 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7502.90042788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88571259 PAW double counting = 9214.99841166 -9227.16158448 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.26493899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44681093 eV energy without entropy = -63.45840734 energy(sigma->0) = -63.45067640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1306153E-02 (-0.3128565E-04) number of electron 75.9999845 magnetization augmentation part 11.1987077 magnetization Broyden mixing: rms(total) = 0.30069E-02 rms(broyden)= 0.30039E-02 rms(prec ) = 0.64716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 2.7335 2.4161 1.4632 0.9905 0.9905 0.9451 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7503.39937447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89191255 PAW double counting = 9193.77607503 -9205.93957739 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.77316897 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44811708 eV energy without entropy = -63.45971349 energy(sigma->0) = -63.45198255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.9207601E-03 (-0.1449402E-04) number of electron 75.9999845 magnetization augmentation part 11.1983784 magnetization Broyden mixing: rms(total) = 0.30435E-02 rms(broyden)= 0.30427E-02 rms(prec ) = 0.46330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 2.8916 2.4027 1.9032 1.1163 1.1163 1.0096 0.9166 0.9166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7503.83756552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89900053 PAW double counting = 9186.50605881 -9198.67218529 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.34036254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44903784 eV energy without entropy = -63.46063425 energy(sigma->0) = -63.45290331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 801 total energy-change (2. order) :-0.6437837E-03 (-0.9323879E-05) number of electron 75.9999845 magnetization augmentation part 11.1978123 magnetization Broyden mixing: rms(total) = 0.13313E-02 rms(broyden)= 0.13306E-02 rms(prec ) = 0.25357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5919 3.3375 2.5042 2.1437 1.3446 0.9041 1.0567 1.0567 0.9897 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.15414874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90370721 PAW double counting = 9192.56748979 -9204.73386170 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.02888435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44968162 eV energy without entropy = -63.46127803 energy(sigma->0) = -63.45354709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 750 total energy-change (2. order) :-0.3373439E-03 (-0.3249586E-05) number of electron 75.9999845 magnetization augmentation part 11.1981926 magnetization Broyden mixing: rms(total) = 0.54511E-03 rms(broyden)= 0.54417E-03 rms(prec ) = 0.13241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6843 4.1400 2.6821 2.2706 1.6449 1.1479 1.0599 1.0599 0.9408 0.9484 0.9484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.29900998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90157982 PAW double counting = 9194.51278665 -9206.67646618 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.88492544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45001897 eV energy without entropy = -63.46161538 energy(sigma->0) = -63.45388444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1946721E-03 (-0.1191517E-05) number of electron 75.9999845 magnetization augmentation part 11.1981309 magnetization Broyden mixing: rms(total) = 0.46733E-03 rms(broyden)= 0.46710E-03 rms(prec ) = 0.85035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 5.0029 2.6878 2.3274 1.8481 1.1960 1.1960 0.9594 0.9594 1.0634 1.0634 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.41441178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90250368 PAW double counting = 9195.71623597 -9207.88049405 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.77006363 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45021364 eV energy without entropy = -63.46181005 energy(sigma->0) = -63.45407911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1226838E-03 (-0.7695945E-06) number of electron 75.9999845 magnetization augmentation part 11.1980876 magnetization Broyden mixing: rms(total) = 0.29287E-03 rms(broyden)= 0.29272E-03 rms(prec ) = 0.51371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 6.0673 2.9820 2.4053 2.1853 1.5381 1.1312 1.1312 0.9386 0.9386 0.9159 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.46812510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90315106 PAW double counting = 9195.49794703 -9207.66247188 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.71685361 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45033632 eV energy without entropy = -63.46193273 energy(sigma->0) = -63.45420179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.7410789E-04 (-0.4396840E-06) number of electron 75.9999845 magnetization augmentation part 11.1981129 magnetization Broyden mixing: rms(total) = 0.11788E-03 rms(broyden)= 0.11778E-03 rms(prec ) = 0.23810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9622 6.8258 3.3862 2.6173 2.4009 1.7513 1.2695 1.0833 1.0833 1.1435 1.1435 0.9261 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.48461671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90284542 PAW double counting = 9195.03227693 -9207.19674089 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.70019136 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45041043 eV energy without entropy = -63.46200684 energy(sigma->0) = -63.45427590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.3556629E-04 (-0.2285898E-06) number of electron 75.9999845 magnetization augmentation part 11.1981324 magnetization Broyden mixing: rms(total) = 0.14179E-03 rms(broyden)= 0.14174E-03 rms(prec ) = 0.17866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9350 7.0473 3.6797 2.6554 2.3017 1.9430 1.3639 1.1003 1.1003 1.0944 1.0944 0.9416 0.9416 0.9374 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.48864426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90268812 PAW double counting = 9194.68634028 -9206.85067947 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.69616684 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45044600 eV energy without entropy = -63.46204241 energy(sigma->0) = -63.45431147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6307969E-05 (-0.5336187E-07) number of electron 75.9999845 magnetization augmentation part 11.1981324 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1885.25191598 -Hartree energ DENC = -7504.49258391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90286225 PAW double counting = 9194.83674312 -9207.00112020 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.69236975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45045230 eV energy without entropy = -63.46204871 energy(sigma->0) = -63.45431777 -------------------------------------------------------------------------------------------------------- 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 -96.0683 2 -95.8240 3 -76.7835 4 -86.0928 5 -86.0644 6 -86.1067 7 -85.8082 8 -85.6746 9 -86.3168 10 -85.6981 11 -86.3224 12 -85.4336 E-fermi : -6.2282 XC(G=0): -2.1651 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6500 2.00000 2 -30.7102 2.00000 3 -30.5459 2.00000 4 -30.0786 2.00000 5 -30.0573 2.00000 6 -29.8061 2.00000 7 -29.7593 2.00000 8 -29.6603 2.00000 9 -29.4060 2.00000 10 -20.0221 2.00000 11 -14.5648 2.00000 12 -14.0172 2.00000 13 -13.8621 2.00000 14 -13.0840 2.00000 15 -12.4923 2.00000 16 -12.3439 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150.54386 -3.38294 -1.84856 0.19213 Kinetic 1610.10619 1636.74075 1619.37439 -25.89439 -17.41269 1.85239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.1555019 -9.6370088 -10.4781268 0.3273298 -0.0948004 -0.3446396 in kB -19.4752696 -15.4401971 -16.7878172 0.5244404 -0.1518871 -0.5521737 external PRESSURE = -17.2344280 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 ----------------------------------------------------------------------------------------------- 0.327E+02 -.374E+02 -.138E+02 -.316E+02 0.365E+02 0.136E+02 -.106E+01 0.932E+00 0.231E+00 0.551E-04 -.794E-04 -.117E-03 0.122E+02 0.560E+02 -.226E+02 -.127E+02 -.570E+02 0.229E+02 0.165E+01 0.928E+00 -.325E+00 -.564E-04 0.285E-04 -.688E-04 -.572E+02 0.204E+02 -.188E+03 0.544E+02 -.359E+02 0.222E+03 0.284E+01 0.154E+02 -.346E+02 -.170E-03 0.288E-03 0.508E-03 0.653E+02 -.211E+03 0.342E+03 -.668E+02 0.238E+03 -.385E+03 0.150E+01 -.267E+02 0.432E+02 0.758E-04 0.580E-04 0.675E-04 -.120E+03 -.179E+03 -.331E+03 0.141E+03 0.206E+03 0.370E+03 -.213E+02 -.261E+02 -.384E+02 -.106E-03 -.471E-03 -.439E-03 0.407E+03 -.682E+01 -.106E+03 -.454E+03 -.919E+01 0.117E+03 0.472E+02 0.160E+02 -.114E+02 0.521E-03 0.425E-04 -.512E-04 0.261E+03 -.682E+02 -.271E+03 -.286E+03 0.106E+03 0.294E+03 0.243E+02 -.377E+02 -.227E+02 0.239E-03 -.756E-05 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3.27561 3.05155 5.44614 1.096085 -0.047730 -0.052548 4.33171 6.26088 5.17787 0.006638 -0.109387 -0.167874 3.18494 8.53842 3.92357 0.044922 0.042187 0.015006 3.88109 8.51388 6.45120 -0.145722 0.135620 0.009560 1.77068 7.20744 5.61763 0.112721 -0.008396 0.029810 2.52077 4.24250 6.15153 -0.137182 0.107516 0.152462 2.97391 1.71976 6.24087 -0.081024 -0.189642 0.105056 5.55363 6.84399 4.72808 0.051438 0.033358 0.010598 2.75643 2.87550 3.96559 -0.008462 0.007071 -0.085072 3.89792 5.49154 4.03308 -0.062522 0.237310 0.030868 4.86814 3.27975 5.47358 -0.916581 -0.154784 -0.017963 ----------------------------------------------------------------------------------- total drift: 0.030988 0.007269 -0.020570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4504523041 eV energy without entropy= -63.4620487140 energy(sigma->0) = -63.45431777 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.944 0.491 2.073 2 0.612 0.950 0.551 2.113 3 1.060 1.839 0.038 2.938 4 1.476 3.745 0.006 5.228 5 1.476 3.747 0.006 5.229 6 1.476 3.745 0.006 5.227 7 1.474 3.755 0.006 5.235 8 1.474 3.754 0.006 5.234 9 1.494 3.643 0.011 5.148 10 1.475 3.752 0.006 5.232 11 1.494 3.644 0.010 5.147 12 1.475 3.740 0.006 5.220 -------------------------------------------------- tot 15.62 37.26 1.14 54.03 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 174.774 User time (sec): 173.754 System time (sec): 1.020 Elapsed time (sec): 174.956 Maximum memory used (kb): 909676. Average memory used (kb): N/A Minor page faults: 150649 Major page faults: 0 Voluntary context switches: 3953