vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:48:00 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 0.309 0.763 0.537- 6 1.57 4 1.58 5 1.59 3 1.89 2 0.346 0.334 0.519- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.09 3 0.424 0.613 0.540- 9 1.38 11 1.61 1 1.89 4 0.319 0.831 0.394- 1 1.58 5 0.373 0.852 0.651- 1 1.59 6 0.160 0.730 0.573- 1 1.57 7 0.241 0.446 0.577- 2 1.64 8 0.342 0.236 0.645- 2 1.59 9 0.541 0.672 0.494- 3 1.38 10 0.259 0.272 0.400- 2 1.60 11 0.402 0.509 0.420- 3 1.61 2 2.09 12 0.508 0.314 0.496- 2 1.65 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) 0.308892840 0.762696220 0.536753590 0.345852810 0.334487540 0.519316650 0.424279340 0.612995480 0.540415980 0.319160530 0.831369610 0.394452410 0.372895560 0.852120260 0.651219560 0.160028410 0.729688640 0.572895670 0.241164680 0.446478500 0.577033220 0.342240790 0.236271370 0.644565740 0.540743590 0.671975160 0.494193780 0.259430930 0.271609190 0.400410790 0.401856330 0.509361420 0.419908060 0.507857950 0.313698380 0.496105310 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) 0.30889284 0.76269622 0.53675359 0.34585281 0.33448754 0.51931665 0.42427934 0.61299548 0.54041598 0.31916053 0.83136961 0.39445241 0.37289556 0.85212026 0.65121956 0.16002841 0.72968864 0.57289567 0.24116468 0.44647850 0.57703322 0.34224079 0.23627137 0.64456574 0.54074359 0.67197516 0.49419378 0.25943093 0.27160919 0.40041079 0.40185633 0.50936142 0.41990806 0.50785795 0.31369838 0.49610531 position of ions in cartesian coordinates (Angst): 3.08892840 7.62696220 5.36753590 3.45852810 3.34487540 5.19316650 4.24279340 6.12995480 5.40415980 3.19160530 8.31369610 3.94452410 3.72895560 8.52120260 6.51219560 1.60028410 7.29688640 5.72895670 2.41164680 4.46478500 5.77033220 3.42240790 2.36271370 6.44565740 5.40743590 6.71975160 4.94193780 2.59430930 2.71609190 4.00410790 4.01856330 5.09361420 4.19908060 5.07857950 3.13698380 4.96105310 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2274 Maximum index for augmentation-charges 4057 (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 : 920 total energy-change (2. order) : 0.7900058E+03 (-0.2598816E+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 = 1989.53561364 -Hartree energ DENC = -7489.28028761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54658989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02034420 eigenvalues EBANDS = -458.63036540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.00576339 eV energy without entropy = 789.98541918 energy(sigma->0) = 789.99898198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6894214E+03 (-0.6726810E+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 = 1989.53561364 -Hartree energ DENC = -7489.28028761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54658989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00288135 eigenvalues EBANDS = -1148.03430640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.58435953 eV energy without entropy = 100.58147818 energy(sigma->0) = 100.58339908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1632575E+03 (-0.1627977E+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 = 1989.53561364 -Hartree energ DENC = -7489.28028761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54658989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01246195 eigenvalues EBANDS = -1311.30141814 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.67317161 eV energy without entropy = -62.68563356 energy(sigma->0) = -62.67732560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4681584E+01 (-0.4657879E+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 = 1989.53561364 -Hartree energ DENC = -7489.28028761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54658989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159698 eigenvalues EBANDS = -1315.98213716 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.35475560 eV energy without entropy = -67.36635258 energy(sigma->0) = -67.35862126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5415703E-01 (-0.5405170E-01) number of electron 76.0000289 magnetization augmentation part 12.0555158 magnetization Broyden mixing: rms(total) = 0.19216E+01 rms(broyden)= 0.19176E+01 rms(prec ) = 0.22394E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7489.28028761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.54658989 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1316.03629371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.40891263 eV energy without entropy = -67.42050914 energy(sigma->0) = -67.41277813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4994017E+01 (-0.1949988E+01) number of electron 76.0000268 magnetization augmentation part 11.1968708 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.11006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2116 1.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7586.80517953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12332091 PAW double counting = 6467.83052170 -6482.56587289 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1217.27740012 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41489586 eV energy without entropy = -62.42649251 energy(sigma->0) = -62.41876141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1981654E+00 (-0.1326922E+00) number of electron 76.0000272 magnetization augmentation part 11.1808914 magnetization Broyden mixing: rms(total) = 0.40445E+00 rms(broyden)= 0.40439E+00 rms(prec ) = 0.44980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 1.0620 1.5212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7595.28977574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81818314 PAW double counting = 7742.54830997 -7755.83822263 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1210.73493927 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21673051 eV energy without entropy = -62.22832710 energy(sigma->0) = -62.22059604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4876111E-01 (-0.1321669E-01) number of electron 76.0000270 magnetization augmentation part 11.1767226 magnetization Broyden mixing: rms(total) = 0.15541E+00 rms(broyden)= 0.15538E+00 rms(prec ) = 0.18351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4447 2.2383 0.9685 1.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7600.69995348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22606507 PAW double counting = 8401.71674614 -8414.23197620 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1206.45856493 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16796939 eV energy without entropy = -62.17956597 energy(sigma->0) = -62.17183492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1091740E-01 (-0.3491264E-02) number of electron 76.0000271 magnetization augmentation part 11.1768488 magnetization Broyden mixing: rms(total) = 0.36910E-01 rms(broyden)= 0.36871E-01 rms(prec ) = 0.61704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4152 2.3948 1.3095 0.8705 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7604.36246659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50764917 PAW double counting = 8759.15423152 -8771.23828867 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1203.49789144 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15705200 eV energy without entropy = -62.16864858 energy(sigma->0) = -62.16091753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3257595E-02 (-0.1132542E-02) number of electron 76.0000271 magnetization augmentation part 11.1715802 magnetization Broyden mixing: rms(total) = 0.22780E-01 rms(broyden)= 0.22766E-01 rms(prec ) = 0.40728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.4532 1.8310 0.9671 0.9671 0.8759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7605.83263800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59587331 PAW double counting = 8783.00932943 -8795.04202777 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.16404540 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15379440 eV energy without entropy = -62.16539099 energy(sigma->0) = -62.15765993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.4269169E-03 (-0.2765302E-03) number of electron 76.0000271 magnetization augmentation part 11.1729719 magnetization Broyden mixing: rms(total) = 0.93940E-02 rms(broyden)= 0.93767E-02 rms(prec ) = 0.24830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.5537 2.0980 0.9078 1.1028 1.0491 1.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.11093765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60127361 PAW double counting = 8745.24223478 -8757.25986993 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.90578232 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15336749 eV energy without entropy = -62.16496408 energy(sigma->0) = -62.15723302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1457138E-02 (-0.1668610E-03) number of electron 76.0000271 magnetization augmentation part 11.1728454 magnetization Broyden mixing: rms(total) = 0.69948E-02 rms(broyden)= 0.69898E-02 rms(prec ) = 0.16096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 2.8639 2.3252 1.5101 0.9516 0.9516 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.29413127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60596459 PAW double counting = 8726.32067061 -8738.34385560 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.72318699 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15482462 eV energy without entropy = -62.16642122 energy(sigma->0) = -62.15869016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.2361779E-02 (-0.9721523E-04) number of electron 76.0000271 magnetization augmentation part 11.1728487 magnetization Broyden mixing: rms(total) = 0.67648E-02 rms(broyden)= 0.67528E-02 rms(prec ) = 0.10528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6074 3.6386 2.4526 1.8512 1.0811 1.0811 0.9528 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.25458879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59819639 PAW double counting = 8720.79187373 -8732.82058310 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.75179867 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15718640 eV energy without entropy = -62.16878300 energy(sigma->0) = -62.16105194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1909242E-02 (-0.5784631E-04) number of electron 76.0000271 magnetization augmentation part 11.1722572 magnetization Broyden mixing: rms(total) = 0.38199E-02 rms(broyden)= 0.38179E-02 rms(prec ) = 0.62638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 3.9552 2.4608 2.0769 1.0805 1.0805 0.9600 0.9114 0.9114 0.6781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.23222428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59546439 PAW double counting = 8728.53957930 -8740.57120004 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.77042905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15909565 eV energy without entropy = -62.17069225 energy(sigma->0) = -62.16296118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1131284E-02 (-0.1144063E-04) number of electron 76.0000271 magnetization augmentation part 11.1724597 magnetization Broyden mixing: rms(total) = 0.17356E-02 rms(broyden)= 0.17347E-02 rms(prec ) = 0.37526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 4.8278 2.5859 2.2611 1.1942 1.1942 1.0687 1.0687 0.9225 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.17083602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59133235 PAW double counting = 8737.01995984 -8749.04937646 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.83102067 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16022693 eV energy without entropy = -62.17182353 energy(sigma->0) = -62.16409246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7642361E-03 (-0.4849511E-05) number of electron 76.0000271 magnetization augmentation part 11.1725322 magnetization Broyden mixing: rms(total) = 0.12284E-02 rms(broyden)= 0.12278E-02 rms(prec ) = 0.23708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8482 6.0886 2.9316 2.3378 2.1222 1.0803 1.0803 0.9283 0.9985 0.9985 0.8822 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.14704407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58900254 PAW double counting = 8739.78357435 -8751.81318652 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.85305149 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16099117 eV energy without entropy = -62.17258777 energy(sigma->0) = -62.16485670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.5598262E-03 (-0.4213376E-05) number of electron 76.0000271 magnetization augmentation part 11.1726616 magnetization Broyden mixing: rms(total) = 0.83341E-03 rms(broyden)= 0.83316E-03 rms(prec ) = 0.12096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 6.7989 3.1513 2.4570 2.1902 1.2041 1.1827 1.1827 0.9120 0.9789 0.9789 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.13350959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58781055 PAW double counting = 8740.10384682 -8752.13336450 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86604831 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16155099 eV energy without entropy = -62.17314759 energy(sigma->0) = -62.16541653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1725396E-03 (-0.9001232E-06) number of electron 76.0000271 magnetization augmentation part 11.1725308 magnetization Broyden mixing: rms(total) = 0.41678E-03 rms(broyden)= 0.41661E-03 rms(prec ) = 0.60292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9284 7.1107 3.5254 2.5538 2.0471 1.9819 1.1686 1.0359 1.0359 0.9223 0.9619 0.9619 0.8820 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.14335023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58886971 PAW double counting = 8738.83583871 -8750.86620301 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.85659273 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16172353 eV energy without entropy = -62.17332013 energy(sigma->0) = -62.16558907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.6387090E-04 (-0.3361052E-06) number of electron 76.0000271 magnetization augmentation part 11.1725426 magnetization Broyden mixing: rms(total) = 0.18173E-03 rms(broyden)= 0.18167E-03 rms(prec ) = 0.28614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 7.8306 4.1425 2.6485 2.3654 1.9458 1.1530 1.1530 1.1599 1.1599 0.9162 0.9711 0.9711 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.13714934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58871486 PAW double counting = 8738.23335694 -8750.26357326 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86285063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16178740 eV energy without entropy = -62.17338400 energy(sigma->0) = -62.16565294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3172554E-04 (-0.1995292E-06) number of electron 76.0000271 magnetization augmentation part 11.1725800 magnetization Broyden mixing: rms(total) = 0.13850E-03 rms(broyden)= 0.13836E-03 rms(prec ) = 0.18565E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0316 8.0812 4.4397 2.8641 2.4858 1.9521 1.6956 1.1255 1.1255 1.1137 1.0195 0.9078 0.8865 0.8865 0.9451 0.9451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.13263606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58848679 PAW double counting = 8737.87143390 -8749.90149911 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86731867 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16181913 eV energy without entropy = -62.17341573 energy(sigma->0) = -62.16568466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1275073E-04 (-0.5560968E-07) number of electron 76.0000271 magnetization augmentation part 11.1725686 magnetization Broyden mixing: rms(total) = 0.49911E-04 rms(broyden)= 0.49852E-04 rms(prec ) = 0.72526E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0421 8.1817 4.7356 3.0232 2.4686 2.3275 1.7972 1.1364 1.1364 1.1894 0.8885 0.8885 0.9143 1.0369 1.0369 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.13309905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58856596 PAW double counting = 8737.88898916 -8749.91910341 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86689857 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16183188 eV energy without entropy = -62.17342848 energy(sigma->0) = -62.16569741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.7192929E-05 (-0.3003177E-07) number of electron 76.0000271 magnetization augmentation part 11.1725686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1989.53561364 -Hartree energ DENC = -7606.13241513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58858204 PAW double counting = 8738.01390043 -8750.04397835 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86764208 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16183907 eV energy without entropy = -62.17343567 energy(sigma->0) = -62.16570461 -------------------------------------------------------------------------------------------------------- average 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0.157 -0.002 0.732 ------------------------ 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 -100.23591 3293.42570 -1203.65898 131.68063 52.07670 -264.96925 Hartree 1754.89382 5010.93406 840.29916 54.00449 33.48002 -194.58644 E(xc) -407.96498 -408.05035 -408.40894 0.31678 -0.05712 -0.27009 Local -2732.48942 -9403.13349 -727.43591 -163.06367 -71.15925 450.74524 n-local -304.03985 -309.91180 -304.73231 1.40851 4.92597 -0.74519 augment 149.92971 152.71767 150.95343 -2.49861 -2.13704 1.04101 Kinetic 1606.81470 1631.88120 1621.66417 -19.45512 -20.04875 8.19861 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0132936 -12.0583656 -11.2407499 2.3930033 -2.9194773 -0.5861187 in kB -20.8496039 -19.3196401 -18.0096747 3.8340157 -4.6775203 -0.9390661 external PRESSURE = -19.3929729 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 ----------------------------------------------------------------------------------------------- 0.344E+02 -.323E+02 -.157E+02 -.354E+02 0.340E+02 0.152E+02 0.135E+01 -.160E+01 0.115E+00 -.136E-04 0.118E-03 0.454E-04 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1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.631 0.924 0.477 2.031 2 0.595 0.886 0.494 1.975 3 1.085 1.769 0.032 2.887 4 1.477 3.741 0.006 5.224 5 1.478 3.737 0.006 5.221 6 1.478 3.744 0.007 5.229 7 1.474 3.748 0.005 5.227 8 1.473 3.760 0.006 5.239 9 1.496 3.644 0.013 5.153 10 1.474 3.747 0.006 5.227 11 1.496 3.629 0.005 5.131 12 1.476 3.733 0.005 5.213 -------------------------------------------------- tot 15.63 37.06 1.06 53.76 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 184.281 User time (sec): 183.465 System time (sec): 0.816 Elapsed time (sec): 184.469 Maximum memory used (kb): 910016. Average memory used (kb): N/A Minor page faults: 175248 Major page faults: 0 Voluntary context switches: 3343