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 00:55:28 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 0.322 0.769 0.525- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.326 0.305 0.544- 7 1.56 10 1.57 8 1.58 12 1.60 3 0.433 0.625 0.518- 11 1.43 9 1.43 1 1.82 4 0.318 0.857 0.393- 1 1.58 5 0.388 0.850 0.644- 1 1.58 6 0.177 0.723 0.563- 1 1.58 7 0.252 0.423 0.614- 2 1.56 8 0.298 0.172 0.625- 2 1.58 9 0.555 0.685 0.472- 3 1.43 10 0.277 0.291 0.396- 2 1.57 11 0.393 0.546 0.406- 3 1.43 12 0.485 0.327 0.547- 2 1.60 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) 0.322416220 0.769484990 0.525041230 0.326348790 0.304547370 0.544372970 0.432950870 0.625194350 0.517659210 0.318411120 0.856591680 0.392925850 0.388038540 0.850441340 0.643645640 0.176920580 0.722561460 0.563342230 0.252268400 0.423000530 0.614473040 0.298237610 0.172025620 0.624991980 0.554867980 0.685195020 0.471768330 0.276767140 0.290674320 0.396043180 0.392664410 0.545535600 0.405619490 0.484512080 0.327499500 0.547387590 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) 0.32241622 0.76948499 0.52504123 0.32634879 0.30454737 0.54437297 0.43295087 0.62519435 0.51765921 0.31841112 0.85659168 0.39292585 0.38803854 0.85044134 0.64364564 0.17692058 0.72256146 0.56334223 0.25226840 0.42300053 0.61447304 0.29823761 0.17202562 0.62499198 0.55486798 0.68519502 0.47176833 0.27676714 0.29067432 0.39604318 0.39266441 0.54553560 0.40561949 0.48451208 0.32749950 0.54738759 position of ions in cartesian coordinates (Angst): 3.22416220 7.69484990 5.25041230 3.26348790 3.04547370 5.44372970 4.32950870 6.25194350 5.17659210 3.18411120 8.56591680 3.92925850 3.88038540 8.50441340 6.43645640 1.76920580 7.22561460 5.63342230 2.52268400 4.23000530 6.14473040 2.98237610 1.72025620 6.24991980 5.54867980 6.85195020 4.71768330 2.76767140 2.90674320 3.96043180 3.92664410 5.45535600 4.05619490 4.84512080 3.27499500 5.47387590 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 4061 (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) : 0.7994142E+03 (-0.2597585E+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 = 1908.65975041 -Hartree energ DENC = -7399.65981931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71404737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00026334 eigenvalues EBANDS = -458.11333686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.41424692 eV energy without entropy = 799.41451026 energy(sigma->0) = 799.41433470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6985468E+03 (-0.6813085E+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 = 1908.65975041 -Hartree energ DENC = -7399.65981931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71404737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00147524 eigenvalues EBANDS = -1156.66184729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.86747507 eV energy without entropy = 100.86599983 energy(sigma->0) = 100.86698332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1644979E+03 (-0.1641756E+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 = 1908.65975041 -Hartree energ DENC = -7399.65981931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71404737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01293293 eigenvalues EBANDS = -1321.17120849 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.63042843 eV energy without entropy = -63.64336136 energy(sigma->0) = -63.63473941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4471743E+01 (-0.4454545E+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 = 1908.65975041 -Hartree energ DENC = -7399.65981931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71404737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159756 eigenvalues EBANDS = -1325.64161636 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.10217167 eV energy without entropy = -68.11376923 energy(sigma->0) = -68.10603752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.5334301E-01 (-0.5319426E-01) number of electron 75.9999667 magnetization augmentation part 12.0665972 magnetization Broyden mixing: rms(total) = 0.19981E+01 rms(broyden)= 0.19939E+01 rms(prec ) = 0.22822E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7399.65981931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71404737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1325.69495829 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.15551468 eV energy without entropy = -68.16711117 energy(sigma->0) = -68.15938017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.4594594E+01 (-0.1877385E+01) number of electron 75.9999688 magnetization augmentation part 11.2407747 magnetization Broyden mixing: rms(total) = 0.11009E+01 rms(broyden)= 0.11002E+01 rms(prec ) = 0.11508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7499.15044338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32440596 PAW double counting = 6600.77986232 -6615.53619344 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1225.38240255 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.56092046 eV energy without entropy = -63.57251690 energy(sigma->0) = -63.56478594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.1490949E+00 (-0.9366124E-01) number of electron 75.9999687 magnetization augmentation part 11.2087020 magnetization Broyden mixing: rms(total) = 0.39885E+00 rms(broyden)= 0.39882E+00 rms(prec ) = 0.43133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 1.0652 1.6226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7511.63280839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21904114 PAW double counting = 8153.94277815 -8167.35492653 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1214.98976053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.41182553 eV energy without entropy = -63.42342197 energy(sigma->0) = -63.41569101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.1699387E-02 (-0.8960889E-02) number of electron 75.9999687 magnetization augmentation part 11.2124849 magnetization Broyden mixing: rms(total) = 0.13547E+00 rms(broyden)= 0.13546E+00 rms(prec ) = 0.15125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 2.3731 1.0889 1.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7518.10941629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.65746639 PAW double counting = 8971.30234879 -8983.93269349 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1209.73168217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.41012614 eV energy without entropy = -63.42172258 energy(sigma->0) = -63.41399162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1018953E-01 (-0.1788747E-02) number of electron 75.9999687 magnetization augmentation part 11.2074840 magnetization Broyden mixing: rms(total) = 0.31641E-01 rms(broyden)= 0.31629E-01 rms(prec ) = 0.38157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 2.4292 1.6375 1.0112 1.0112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7523.56285141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00138977 PAW double counting = 9392.86378933 -9405.11681779 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1205.00967620 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42031567 eV energy without entropy = -63.43191211 energy(sigma->0) = -63.42418115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1986328E-02 (-0.4439883E-03) number of electron 75.9999687 magnetization augmentation part 11.2058416 magnetization Broyden mixing: rms(total) = 0.15135E-01 rms(broyden)= 0.15123E-01 rms(prec ) = 0.19705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 2.4749 1.8165 0.9781 0.9781 0.9612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7524.95462715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04988509 PAW double counting = 9361.44436428 -9373.67239113 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1203.69338372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42230200 eV energy without entropy = -63.43389844 energy(sigma->0) = -63.42616748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.9934471E-03 (-0.5638216E-04) number of electron 75.9999687 magnetization augmentation part 11.2065817 magnetization Broyden mixing: rms(total) = 0.71613E-02 rms(broyden)= 0.71589E-02 rms(prec ) = 0.11544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.5354 2.1097 1.1401 1.1401 1.0125 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7525.31466251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05452855 PAW double counting = 9344.54632918 -9356.76675638 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.34658492 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42329544 eV energy without entropy = -63.43489189 energy(sigma->0) = -63.42716092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.1364024E-02 (-0.3016782E-04) number of electron 75.9999687 magnetization augmentation part 11.2069382 magnetization Broyden mixing: rms(total) = 0.30473E-02 rms(broyden)= 0.30447E-02 rms(prec ) = 0.66845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.7083 2.4076 1.4557 1.0005 1.0005 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7525.83334503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06086194 PAW double counting = 9322.79161460 -9335.01253949 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.83510212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42465947 eV energy without entropy = -63.43625591 energy(sigma->0) = -63.42852495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.9726140E-03 (-0.1442387E-04) number of electron 75.9999687 magnetization augmentation part 11.2066671 magnetization Broyden mixing: rms(total) = 0.30112E-02 rms(broyden)= 0.30104E-02 rms(prec ) = 0.47457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.9037 2.4046 1.9684 1.1259 1.1259 1.0127 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.27177106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06741340 PAW double counting = 9316.03630628 -9328.25967966 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.40175168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42563208 eV energy without entropy = -63.43722852 energy(sigma->0) = -63.42949756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.7500720E-03 (-0.1193898E-04) number of electron 75.9999687 magnetization augmentation part 11.2060401 magnetization Broyden mixing: rms(total) = 0.13842E-02 rms(broyden)= 0.13833E-02 rms(prec ) = 0.25827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 3.3845 2.5103 2.1412 1.3643 0.9167 1.0718 1.0718 0.9993 0.9993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.63560561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07287841 PAW double counting = 9322.28605233 -9334.51006676 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.04349116 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42638215 eV energy without entropy = -63.43797860 energy(sigma->0) = -63.43024763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.3558314E-03 (-0.4008351E-05) number of electron 75.9999687 magnetization augmentation part 11.2065313 magnetization Broyden mixing: rms(total) = 0.58811E-03 rms(broyden)= 0.58692E-03 rms(prec ) = 0.13387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 4.2142 2.6666 2.2593 1.6341 1.1859 1.0718 1.0718 0.9473 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.77096303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07006305 PAW double counting = 9323.85364825 -9336.07462527 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.90871162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42673798 eV energy without entropy = -63.43833443 energy(sigma->0) = -63.43060347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.1924948E-03 (-0.1183161E-05) number of electron 75.9999687 magnetization augmentation part 11.2063825 magnetization Broyden mixing: rms(total) = 0.45170E-03 rms(broyden)= 0.45151E-03 rms(prec ) = 0.85143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7860 5.2238 2.6701 2.3478 1.9325 1.2170 1.2170 1.1031 1.1031 0.9277 0.9520 0.9520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.88901858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07157512 PAW double counting = 9325.18843292 -9337.41047912 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.79129146 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42693048 eV energy without entropy = -63.43852692 energy(sigma->0) = -63.43079596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1344242E-03 (-0.9639304E-06) number of electron 75.9999687 magnetization augmentation part 11.2063340 magnetization Broyden mixing: rms(total) = 0.32933E-03 rms(broyden)= 0.32914E-03 rms(prec ) = 0.53406E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 6.1100 2.9061 2.3330 2.3330 1.5142 1.1397 1.1397 0.9433 0.9433 0.9128 1.0862 1.0862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.93825947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07195420 PAW double counting = 9325.08713804 -9337.30921927 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.74252904 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42706490 eV energy without entropy = -63.43866135 energy(sigma->0) = -63.43093038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.6759245E-04 (-0.3948488E-06) number of electron 75.9999687 magnetization augmentation part 11.2063894 magnetization Broyden mixing: rms(total) = 0.12108E-03 rms(broyden)= 0.12093E-03 rms(prec ) = 0.24787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9538 6.7806 3.2972 2.5454 2.3488 1.8524 1.1145 1.1145 0.9373 0.9373 1.2302 1.2302 0.9238 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.94599035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07133856 PAW double counting = 9324.47690874 -9336.69878432 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.73445577 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42713250 eV energy without entropy = -63.43872894 energy(sigma->0) = -63.43099798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3439263E-04 (-0.2203596E-06) number of electron 75.9999687 magnetization augmentation part 11.2063846 magnetization Broyden mixing: rms(total) = 0.13456E-03 rms(broyden)= 0.13450E-03 rms(prec ) = 0.18032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9397 7.0519 3.6204 2.5977 2.2962 1.8470 1.1624 1.1624 1.1782 1.1782 1.2100 0.9395 0.9395 1.0550 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.95490951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07144608 PAW double counting = 9324.33655704 -9336.55846554 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.72564560 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42716689 eV energy without entropy = -63.43876333 energy(sigma->0) = -63.43103237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8826478E-05 (-0.6299959E-07) number of electron 75.9999687 magnetization augmentation part 11.2063846 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1908.65975041 -Hartree energ DENC = -7526.95865650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07160892 PAW double counting = 9324.40687042 -9336.62878562 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.72206358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42717571 eV energy without entropy = -63.43877216 energy(sigma->0) = -63.43104120 -------------------------------------------------------------------------------------------------------- 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 -96.0502 2 -95.7457 3 -76.8113 4 -86.0824 5 -85.9737 6 -86.1398 7 -85.8515 8 -85.6919 9 -86.2559 10 -85.7487 11 -86.4136 12 -85.3921 E-fermi : -6.2306 XC(G=0): -2.1616 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7000 2.00000 2 -30.7083 2.00000 3 -30.6258 2.00000 4 -30.0845 2.00000 5 -30.0041 2.00000 6 -29.8351 2.00000 7 -29.8169 2.00000 8 -29.7219 2.00000 9 -29.4020 2.00000 10 -20.0262 2.00000 11 -14.5782 2.00000 12 -14.0250 2.00000 13 -13.8835 2.00000 14 -13.0993 2.00000 15 -12.5005 2.00000 16 -12.3125 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150.30754 152.95939 150.62919 -3.31051 -1.76783 0.38410 Kinetic 1612.52334 1635.36764 1620.74673 -25.19158 -16.45384 3.30604 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9801519 -8.8687884 -9.6968185 0.4690631 0.5721311 -0.1901891 in kB -17.5921505 -14.2093716 -15.5360227 0.7515222 0.9166555 -0.3047166 external PRESSURE = -15.7791816 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 ----------------------------------------------------------------------------------------------- 0.335E+02 -.317E+02 -.541E+01 -.325E+02 0.312E+02 0.579E+01 -.779E+00 0.646E+00 -.343E+00 0.850E-04 0.195E-05 -.343E-04 0.188E+02 0.631E+02 -.222E+02 -.187E+02 -.634E+02 0.226E+02 0.128E+01 0.772E-01 -.362E+00 0.125E-03 0.590E-05 -.543E-04 -.564E+02 0.135E+02 -.189E+03 0.541E+02 -.277E+02 0.224E+03 0.235E+01 0.143E+02 -.352E+02 0.129E-03 0.338E-03 0.270E-03 0.653E+02 -.208E+03 0.340E+03 -.665E+02 0.236E+03 -.382E+03 0.121E+01 -.280E+02 0.421E+02 0.834E-04 -.494E-04 0.141E-03 -.122E+03 -.180E+03 -.332E+03 0.143E+03 0.206E+03 0.371E+03 -.213E+02 -.261E+02 -.382E+02 -.100E-03 -.373E-03 -.339E-03 0.406E+03 -.622E+01 -.108E+03 -.453E+03 -.896E+01 0.120E+03 0.474E+02 0.151E+02 -.127E+02 0.471E-03 0.589E-04 -.584E-04 0.267E+03 -.729E+02 -.274E+03 -.291E+03 0.112E+03 0.297E+03 0.241E+02 -.383E+02 -.231E+02 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0.173037 0.035575 3.26349 3.04547 5.44373 1.306144 -0.216081 -0.003157 4.32951 6.25194 5.17659 0.118420 0.090472 -0.107153 3.18411 8.56592 3.92926 0.013404 -0.106843 0.025182 3.88039 8.50441 6.43646 -0.076957 0.140298 0.057209 1.76921 7.22561 5.63342 -0.051495 -0.121309 -0.039324 2.52268 4.23001 6.14473 -0.455359 0.493656 0.409854 2.98238 1.72026 6.24992 -0.204771 -0.321879 0.069608 5.54868 6.85195 4.71768 -0.018610 0.003055 0.059478 2.76767 2.90674 3.96043 -0.197458 -0.174174 -0.353109 3.92664 5.45536 4.05619 -0.154664 0.172345 -0.154835 4.84512 3.27500 5.47388 -0.514175 -0.132577 0.000673 ----------------------------------------------------------------------------------- total drift: 0.022296 0.009564 -0.002243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4271757147 eV energy without entropy= -63.4387721584 energy(sigma->0) = -63.43104120 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.945 0.491 2.074 2 0.616 0.969 0.572 2.157 3 1.060 1.840 0.039 2.938 4 1.476 3.744 0.006 5.226 5 1.476 3.748 0.006 5.230 6 1.476 3.747 0.006 5.229 7 1.474 3.762 0.006 5.242 8 1.474 3.755 0.006 5.235 9 1.494 3.642 0.010 5.146 10 1.474 3.756 0.006 5.237 11 1.494 3.648 0.010 5.152 12 1.474 3.746 0.006 5.226 -------------------------------------------------- tot 15.63 37.30 1.17 54.09 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 173.894 User time (sec): 173.114 System time (sec): 0.780 Elapsed time (sec): 174.071 Maximum memory used (kb): 910200. Average memory used (kb): N/A Minor page faults: 166765 Major page faults: 0 Voluntary context switches: 2576