vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:59:52 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 0.303 0.744 0.543- 6 1.59 5 1.59 4 1.59 3 1.73 2 0.295 0.424 0.534- 8 1.58 7 1.59 10 1.59 3 1.73 3 0.363 0.583 0.528- 9 1.45 1 1.73 2 1.73 4 0.319 0.820 0.404- 1 1.59 5 0.386 0.823 0.652- 1 1.59 6 0.150 0.740 0.584- 1 1.59 7 0.160 0.456 0.610- 2 1.59 8 0.377 0.320 0.620- 2 1.58 9 0.500 0.606 0.489- 3 1.45 10 0.254 0.356 0.396- 2 1.59 11 0.507 0.370 0.398- 12 1.43 12 0.611 0.331 0.488- 11 1.43 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) 0.302582810 0.744298410 0.542739230 0.295457650 0.423979850 0.533924570 0.362746750 0.583081560 0.528381150 0.318686740 0.819704160 0.403901650 0.385787880 0.823087230 0.652430110 0.149549770 0.739548160 0.583997450 0.159723930 0.455824570 0.609638550 0.377378400 0.319560090 0.620428460 0.500154100 0.606351910 0.489461800 0.253851010 0.356367870 0.396237870 0.507065660 0.370130510 0.398136230 0.611419040 0.330817480 0.487993670 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) 0.30258281 0.74429841 0.54273923 0.29545765 0.42397985 0.53392457 0.36274675 0.58308156 0.52838115 0.31868674 0.81970416 0.40390165 0.38578788 0.82308723 0.65243011 0.14954977 0.73954816 0.58399745 0.15972393 0.45582457 0.60963855 0.37737840 0.31956009 0.62042846 0.50015410 0.60635191 0.48946180 0.25385101 0.35636787 0.39623787 0.50706566 0.37013051 0.39813623 0.61141904 0.33081748 0.48799367 position of ions in cartesian coordinates (Angst): 3.02582810 7.44298410 5.42739230 2.95457650 4.23979850 5.33924570 3.62746750 5.83081560 5.28381150 3.18686740 8.19704160 4.03901650 3.85787880 8.23087230 6.52430110 1.49549770 7.39548160 5.83997450 1.59723930 4.55824570 6.09638550 3.77378400 3.19560090 6.20428460 5.00154100 6.06351910 4.89461800 2.53851010 3.56367870 3.96237870 5.07065660 3.70130510 3.98136230 6.11419040 3.30817480 4.87993670 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2263 Maximum index for augmentation-charges 4058 (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 : 904 total energy-change (2. order) : 0.8045637E+03 (-0.2580007E+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 = 1814.25379610 -Hartree energ DENC = -7315.98314166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57804737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00228995 eigenvalues EBANDS = -442.09658707 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.56369344 eV energy without entropy = 804.56598339 energy(sigma->0) = 804.56445675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6964744E+03 (-0.6799087E+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 = 1814.25379610 -Hartree energ DENC = -7315.98314166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57804737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00582088 eigenvalues EBANDS = -1138.56749024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.08925933 eV energy without entropy = 108.09508022 energy(sigma->0) = 108.09119963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1678453E+03 (-0.1669979E+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 = 1814.25379610 -Hartree energ DENC = -7315.98314166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57804737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.42001130 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75599137 eV energy without entropy = -59.75744084 energy(sigma->0) = -59.75647453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5089796E+01 (-0.5074394E+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 = 1814.25379610 -Hartree energ DENC = -7315.98314166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57804737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01446672 eigenvalues EBANDS = -1311.52282477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.84578759 eV energy without entropy = -64.86025431 energy(sigma->0) = -64.85060983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.6013814E-01 (-0.6001991E-01) number of electron 76.0000281 magnetization augmentation part 11.8776895 magnetization Broyden mixing: rms(total) = 0.20583E+01 rms(broyden)= 0.20496E+01 rms(prec ) = 0.23476E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7315.98314166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57804737 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01447228 eigenvalues EBANDS = -1311.58296846 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.90592573 eV energy without entropy = -64.92039800 energy(sigma->0) = -64.91074982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5162662E+01 (-0.1781428E+01) number of electron 76.0000277 magnetization augmentation part 11.1991484 magnetization Broyden mixing: rms(total) = 0.10845E+01 rms(broyden)= 0.10837E+01 rms(prec ) = 0.11463E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 1.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7402.04995129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40902151 PAW double counting = 6513.35927454 -6527.45226774 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1224.00723689 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74326339 eV energy without entropy = -59.75485999 energy(sigma->0) = -59.74712892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 878 total energy-change (2. order) : 0.2721914E+00 (-0.1242147E+00) number of electron 76.0000278 magnetization augmentation part 11.1505671 magnetization Broyden mixing: rms(total) = 0.42072E+00 rms(broyden)= 0.42065E+00 rms(prec ) = 0.45521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 1.0977 1.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7416.81565170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48249375 PAW double counting = 8003.01782213 -8016.08313382 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1211.07049855 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47107195 eV energy without entropy = -59.48266830 energy(sigma->0) = -59.47493740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2195165E-01 (-0.1697140E-01) number of electron 76.0000277 magnetization augmentation part 11.1563076 magnetization Broyden mixing: rms(total) = 0.12982E+00 rms(broyden)= 0.12980E+00 rms(prec ) = 0.14672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 2.3183 1.1166 1.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7423.19193777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92588551 PAW double counting = 8797.49641970 -8809.93274561 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1205.74463838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44912030 eV energy without entropy = -59.46071668 energy(sigma->0) = -59.45298576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5303722E-02 (-0.2352562E-02) number of electron 76.0000278 magnetization augmentation part 11.1542195 magnetization Broyden mixing: rms(total) = 0.35174E-01 rms(broyden)= 0.35099E-01 rms(prec ) = 0.42830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 2.3915 1.4221 1.0199 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7427.68744810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20728589 PAW double counting = 9092.25065244 -9104.44804309 entropy T*S EENTRO = 0.01159942 eigenvalues EBANDS = -1201.77477048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45442402 eV energy without entropy = -59.46602345 energy(sigma->0) = -59.45829050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1734651E-02 (-0.5775739E-03) number of electron 76.0000277 magnetization augmentation part 11.1524511 magnetization Broyden mixing: rms(total) = 0.18059E-01 rms(broyden)= 0.18053E-01 rms(prec ) = 0.24039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 2.4020 1.7346 1.0035 1.0035 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7428.84021330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25608807 PAW double counting = 9086.86669724 -9099.03784599 entropy T*S EENTRO = 0.01160386 eigenvalues EBANDS = -1200.69878845 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45615868 eV energy without entropy = -59.46776253 energy(sigma->0) = -59.46002663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1513517E-02 (-0.1344249E-03) number of electron 76.0000277 magnetization augmentation part 11.1533401 magnetization Broyden mixing: rms(total) = 0.69945E-02 rms(broyden)= 0.69848E-02 rms(prec ) = 0.12647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.3899 2.1079 1.1074 0.9974 0.9890 0.9890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7429.44620265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26690135 PAW double counting = 9066.57996232 -9078.74018154 entropy T*S EENTRO = 0.01161011 eigenvalues EBANDS = -1200.11606166 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45767219 eV energy without entropy = -59.46928230 energy(sigma->0) = -59.46154223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1330538E-02 (-0.2572420E-04) number of electron 76.0000277 magnetization augmentation part 11.1530834 magnetization Broyden mixing: rms(total) = 0.30625E-02 rms(broyden)= 0.30603E-02 rms(prec ) = 0.77867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 2.6688 2.4930 1.4323 1.0770 0.9338 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7430.02819864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28178664 PAW double counting = 9057.00511839 -9069.16470953 entropy T*S EENTRO = 0.01161956 eigenvalues EBANDS = -1199.55091904 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45900273 eV energy without entropy = -59.47062229 energy(sigma->0) = -59.46287592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1404744E-02 (-0.1990888E-04) number of electron 76.0000277 magnetization augmentation part 11.1528278 magnetization Broyden mixing: rms(total) = 0.23699E-02 rms(broyden)= 0.23689E-02 rms(prec ) = 0.48794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.8228 2.3937 1.7950 0.9813 0.9813 1.1621 0.9617 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7430.60324318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29268574 PAW double counting = 9050.04146992 -9062.20145559 entropy T*S EENTRO = 0.01163070 eigenvalues EBANDS = -1198.98779496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46040747 eV energy without entropy = -59.47203818 energy(sigma->0) = -59.46428437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.8510145E-03 (-0.1077958E-04) number of electron 76.0000277 magnetization augmentation part 11.1528162 magnetization Broyden mixing: rms(total) = 0.14692E-02 rms(broyden)= 0.14683E-02 rms(prec ) = 0.31464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 3.0402 2.3343 2.3343 1.2562 0.9651 0.9651 1.0747 1.0747 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7430.87929241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29513547 PAW double counting = 9053.47694956 -9065.63608047 entropy T*S EENTRO = 0.01163753 eigenvalues EBANDS = -1198.71590806 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46125849 eV energy without entropy = -59.47289602 energy(sigma->0) = -59.46513766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.6269797E-03 (-0.6457401E-05) number of electron 76.0000277 magnetization augmentation part 11.1528200 magnetization Broyden mixing: rms(total) = 0.75583E-03 rms(broyden)= 0.75383E-03 rms(prec ) = 0.15541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6854 4.3663 2.6472 2.3353 1.6419 0.9563 0.9563 1.0523 1.0334 1.0334 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.15014071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29666496 PAW double counting = 9056.35563897 -9068.51425226 entropy T*S EENTRO = 0.01164493 eigenvalues EBANDS = -1198.44774124 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46188547 eV energy without entropy = -59.47353040 energy(sigma->0) = -59.46576711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1798811E-03 (-0.1656228E-05) number of electron 76.0000277 magnetization augmentation part 11.1528457 magnetization Broyden mixing: rms(total) = 0.49362E-03 rms(broyden)= 0.49341E-03 rms(prec ) = 0.98797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7259 4.9717 2.7345 2.3840 1.8429 0.9554 0.9554 1.1602 1.1602 1.0562 0.9250 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.24607943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29660607 PAW double counting = 9056.20386312 -9068.36253570 entropy T*S EENTRO = 0.01164746 eigenvalues EBANDS = -1198.35186676 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46206535 eV energy without entropy = -59.47371281 energy(sigma->0) = -59.46594784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1645287E-03 (-0.1152993E-05) number of electron 76.0000277 magnetization augmentation part 11.1528267 magnetization Broyden mixing: rms(total) = 0.28854E-03 rms(broyden)= 0.28818E-03 rms(prec ) = 0.55715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 5.8913 2.8099 2.3456 2.3456 1.5274 0.9479 0.9479 1.1853 1.0240 1.0240 0.8522 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.28542623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29654941 PAW double counting = 9056.21928519 -9068.37823880 entropy T*S EENTRO = 0.01164758 eigenvalues EBANDS = -1198.31234691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46222988 eV energy without entropy = -59.47387746 energy(sigma->0) = -59.46611241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.8522971E-04 (-0.5410941E-06) number of electron 76.0000277 magnetization augmentation part 11.1528261 magnetization Broyden mixing: rms(total) = 0.17054E-03 rms(broyden)= 0.17046E-03 rms(prec ) = 0.30364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 6.8025 3.0838 2.8144 2.5003 1.7429 1.2271 1.2271 0.9540 0.9540 1.1141 1.0146 0.8655 0.8655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.30077939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29649944 PAW double counting = 9055.78002609 -9067.93914410 entropy T*S EENTRO = 0.01164751 eigenvalues EBANDS = -1198.29686455 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46231511 eV energy without entropy = -59.47396262 energy(sigma->0) = -59.46619761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4361463E-04 (-0.3109101E-06) number of electron 76.0000277 magnetization augmentation part 11.1528310 magnetization Broyden mixing: rms(total) = 0.11435E-03 rms(broyden)= 0.11427E-03 rms(prec ) = 0.15792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9325 7.1311 3.6303 2.6008 2.2988 1.9674 1.2892 1.2892 0.9556 0.9556 1.0945 1.0945 1.0247 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.30559133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29640434 PAW double counting = 9055.64547553 -9067.80453575 entropy T*S EENTRO = 0.01164739 eigenvalues EBANDS = -1198.29205878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46235872 eV energy without entropy = -59.47400611 energy(sigma->0) = -59.46624118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1035990E-04 (-0.7977829E-07) number of electron 76.0000277 magnetization augmentation part 11.1528255 magnetization Broyden mixing: rms(total) = 0.51198E-04 rms(broyden)= 0.51156E-04 rms(prec ) = 0.89403E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 7.6444 4.2314 2.7944 2.4334 2.0348 1.7604 1.5503 0.9540 0.9540 1.2271 1.1024 1.1024 0.9474 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.30710890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29641722 PAW double counting = 9055.92420243 -9068.08321574 entropy T*S EENTRO = 0.01164735 eigenvalues EBANDS = -1198.29061132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46236908 eV energy without entropy = -59.47401643 energy(sigma->0) = -59.46625153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1084852E-04 (-0.8232484E-07) number of electron 76.0000277 magnetization augmentation part 11.1528212 magnetization Broyden mixing: rms(total) = 0.37844E-04 rms(broyden)= 0.37809E-04 rms(prec ) = 0.50652E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 7.9981 4.6564 2.8652 2.4969 2.3123 1.7044 1.2680 1.2680 0.9550 0.9550 1.1093 1.0433 0.9828 0.9828 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.30811248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29640001 PAW double counting = 9055.89992151 -9068.05891819 entropy T*S EENTRO = 0.01164734 eigenvalues EBANDS = -1198.28961800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46237993 eV energy without entropy = -59.47402727 energy(sigma->0) = -59.46626238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5950651E-06 (-0.1460201E-07) number of electron 76.0000277 magnetization augmentation part 11.1528212 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1814.25379610 -Hartree energ DENC = -7431.30794893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29637635 PAW double counting = 9055.90214167 -9068.06111005 entropy T*S EENTRO = 0.01164736 eigenvalues EBANDS = -1198.28978681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46238053 eV energy without entropy = -59.47402789 energy(sigma->0) = -59.46626298 -------------------------------------------------------------------------------------------------------- average 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-2.110 0.077 0.003 0.754 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 1005.41933 2052.04188 -1243.21237 -364.49318 123.30741 -318.33680 Hartree 2696.48210 3925.12166 809.70434 -286.26095 123.94120 -301.41830 E(xc) -407.53035 -408.42961 -408.34904 -0.04854 -0.03627 -0.10629 Local -4749.01719 -7102.82122 -665.62544 641.12446 -258.83981 637.18909 n-local -301.16636 -307.89586 -309.70374 -1.30684 -1.73259 3.64370 augment 144.53372 156.77615 150.74297 1.86977 2.33400 -4.51226 Kinetic 1581.47287 1653.95903 1635.34595 8.20163 11.26746 -16.95154 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7272432 -11.1693384 -11.0186944 -0.9136432 0.2414076 -0.4923983 in kB -15.5847685 -17.8952608 -17.6539024 -1.4638184 0.3867778 -0.7889094 external PRESSURE = -17.0446439 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 ----------------------------------------------------------------------------------------------- 0.292E+02 -.585E+02 -.133E+02 -.291E+02 0.570E+02 0.132E+02 -.106E+00 0.162E+01 0.116E+00 -.505E-04 -.166E-04 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-0.214977 0.006087 0.073475 3.77378 3.19560 6.20428 -0.036369 0.058163 0.055681 5.00154 6.06352 4.89462 -0.073551 -0.181550 0.047116 2.53851 3.56368 3.96238 0.081549 0.073143 -0.095283 5.07066 3.70131 3.98136 0.421498 -0.352664 -0.112782 6.11419 3.30817 4.87994 0.023699 0.074591 -0.224102 ----------------------------------------------------------------------------------- total drift: 0.018164 0.022252 -0.013063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4623805256 eV energy without entropy= -59.4740278860 energy(sigma->0) = -59.46626298 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.953 0.507 2.086 2 0.623 0.951 0.507 2.080 3 0.977 2.095 0.020 3.092 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.752 0.006 5.233 8 1.475 3.751 0.006 5.232 9 1.492 3.639 0.010 5.141 10 1.475 3.748 0.006 5.229 11 1.510 3.543 0.010 5.063 12 1.512 3.529 0.010 5.051 -------------------------------------------------- tot 15.59 37.21 1.10 53.89 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 180.934 User time (sec): 179.946 System time (sec): 0.988 Elapsed time (sec): 181.091 Maximum memory used (kb): 910008. Average memory used (kb): N/A Minor page faults: 167905 Major page faults: 0 Voluntary context switches: 2455