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 03:23:48 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 0.301 0.745 0.539- 6 1.58 5 1.58 4 1.58 3 1.78 2 0.312 0.414 0.526- 8 1.59 10 1.61 7 1.62 3 1.81 11 1.97 3 0.376 0.584 0.524- 9 1.41 1 1.78 2 1.81 4 0.317 0.820 0.401- 1 1.58 5 0.382 0.821 0.652- 1 1.58 6 0.148 0.738 0.577- 1 1.58 7 0.180 0.468 0.601- 2 1.62 8 0.371 0.311 0.632- 2 1.59 9 0.513 0.609 0.506- 3 1.41 10 0.245 0.355 0.393- 2 1.61 11 0.471 0.380 0.413- 12 1.63 2 1.97 12 0.609 0.328 0.484- 11 1.63 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) 0.301228960 0.745019040 0.539005160 0.312448320 0.413959590 0.526041260 0.375761940 0.583865830 0.524215450 0.317147160 0.820400980 0.400650150 0.381996690 0.820846310 0.651884320 0.148331380 0.738473740 0.577253520 0.179813360 0.467875070 0.601373570 0.370909790 0.310506710 0.631689750 0.512772350 0.609323050 0.505505480 0.244627150 0.354846890 0.392855760 0.470609020 0.379585670 0.413127300 0.608757640 0.328048900 0.483669030 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) 0.30122896 0.74501904 0.53900516 0.31244832 0.41395959 0.52604126 0.37576194 0.58386583 0.52421545 0.31714716 0.82040098 0.40065015 0.38199669 0.82084631 0.65188432 0.14833138 0.73847374 0.57725352 0.17981336 0.46787507 0.60137357 0.37090979 0.31050671 0.63168975 0.51277235 0.60932305 0.50550548 0.24462715 0.35484689 0.39285576 0.47060902 0.37958567 0.41312730 0.60875764 0.32804890 0.48366903 position of ions in cartesian coordinates (Angst): 3.01228960 7.45019040 5.39005160 3.12448320 4.13959590 5.26041260 3.75761940 5.83865830 5.24215450 3.17147160 8.20400980 4.00650150 3.81996690 8.20846310 6.51884320 1.48331380 7.38473740 5.77253520 1.79813360 4.67875070 6.01373570 3.70909790 3.10506710 6.31689750 5.12772350 6.09323050 5.05505480 2.44627150 3.54846890 3.92855760 4.70609020 3.79585670 4.13127300 6.08757640 3.28048900 4.83669030 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7930126E+03 (-0.2590625E+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 = 1884.14831566 -Hartree energ DENC = -7388.73579076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41679556 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00788571 eigenvalues EBANDS = -450.63843666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.01263816 eV energy without entropy = 793.00475245 energy(sigma->0) = 793.01000959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6915058E+03 (-0.6724393E+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 = 1884.14831566 -Hartree energ DENC = -7388.73579076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41679556 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00153882 eigenvalues EBANDS = -1142.13785745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.50687048 eV energy without entropy = 101.50533166 energy(sigma->0) = 101.50635754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1608768E+03 (-0.1604003E+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 = 1884.14831566 -Hartree energ DENC = -7388.73579076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41679556 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01288197 eigenvalues EBANDS = -1303.02604939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36997831 eV energy without entropy = -59.38286028 energy(sigma->0) = -59.37427230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4600858E+01 (-0.4564835E+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 = 1884.14831566 -Hartree energ DENC = -7388.73579076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41679556 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162701 eigenvalues EBANDS = -1307.62565251 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.97083639 eV energy without entropy = -63.98246339 energy(sigma->0) = -63.97471205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.8337689E-01 (-0.8323745E-01) number of electron 76.0000413 magnetization augmentation part 11.8336437 magnetization Broyden mixing: rms(total) = 0.20164E+01 rms(broyden)= 0.20069E+01 rms(prec ) = 0.23207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7388.73579076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41679556 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1307.70899877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.05421328 eV energy without entropy = -64.06580965 energy(sigma->0) = -64.05807874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2129831E+01 (-0.5043195E+01) number of electron 76.0000464 magnetization augmentation part 11.5048222 magnetization Broyden mixing: rms(total) = 0.17624E+01 rms(broyden)= 0.17541E+01 rms(prec ) = 0.24368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5916 0.5916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7471.90579079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04075707 PAW double counting = 6443.14525455 -6457.13216239 entropy T*S EENTRO = 0.01159708 eigenvalues EBANDS = -1225.96485687 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92438191 eV energy without entropy = -61.93597900 energy(sigma->0) = -61.92824761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1051 total energy-change (2. order) : 0.1362562E+01 (-0.6053256E+01) number of electron 76.0000377 magnetization augmentation part 11.0607972 magnetization Broyden mixing: rms(total) = 0.11186E+01 rms(broyden)= 0.11064E+01 rms(prec ) = 0.13184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8442 1.3723 0.3162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7487.65479411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13618834 PAW double counting = 6925.06096468 -6939.19652284 entropy T*S EENTRO = 0.02335053 eigenvalues EBANDS = -1209.81182634 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.56182028 eV energy without entropy = -60.58517082 energy(sigma->0) = -60.56960380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7322144E+00 (-0.1156851E+00) number of electron 76.0000384 magnetization augmentation part 11.0635878 magnetization Broyden mixing: rms(total) = 0.70130E+00 rms(broyden)= 0.70053E+00 rms(prec ) = 0.89570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 0.3713 0.8859 1.7691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7492.94735239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56420578 PAW double counting = 8005.96041635 -8019.03835410 entropy T*S EENTRO = 0.02099556 eigenvalues EBANDS = -1205.27033658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82960592 eV energy without entropy = -59.85060148 energy(sigma->0) = -59.83660444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.6084702E+00 (-0.9497962E-01) number of electron 76.0000386 magnetization augmentation part 11.0835664 magnetization Broyden mixing: rms(total) = 0.45052E+00 rms(broyden)= 0.45030E+00 rms(prec ) = 0.61451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9849 1.9683 0.9691 0.3509 0.6514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7495.08338069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81464790 PAW double counting = 8595.37041339 -8607.77452120 entropy T*S EENTRO = 0.01184184 eigenvalues EBANDS = -1203.44095640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22113571 eV energy without entropy = -59.23297755 energy(sigma->0) = -59.22508299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.9342184E-01 (-0.2232751E+00) number of electron 76.0000422 magnetization augmentation part 11.2356334 magnetization Broyden mixing: rms(total) = 0.58898E+00 rms(broyden)= 0.58065E+00 rms(prec ) = 0.83388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9609 1.9443 1.2451 0.3326 0.6413 0.6413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7496.06618257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85343037 PAW double counting = 8759.91870111 -8772.11610474 entropy T*S EENTRO = -0.02506305 eigenvalues EBANDS = -1202.57331443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12771387 eV energy without entropy = -59.10265082 energy(sigma->0) = -59.11935952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1271293E+00 (-0.5027635E+00) number of electron 76.0000386 magnetization augmentation part 11.0856851 magnetization Broyden mixing: rms(total) = 0.37845E+00 rms(broyden)= 0.37044E+00 rms(prec ) = 0.53234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 2.2634 1.5724 0.9720 0.3192 0.5225 0.5225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7496.63424428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89099259 PAW double counting = 8775.31799105 -8787.46442402 entropy T*S EENTRO = 0.01165404 eigenvalues EBANDS = -1202.25763200 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25484318 eV energy without entropy = -59.26649722 energy(sigma->0) = -59.25872786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.1244553E+00 (-0.1687722E-01) number of electron 76.0000387 magnetization augmentation part 11.0962766 magnetization Broyden mixing: rms(total) = 0.29877E+00 rms(broyden)= 0.29852E+00 rms(prec ) = 0.43169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.4808 1.7946 1.0583 0.6962 0.5761 0.5761 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7497.23981622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91787600 PAW double counting = 8798.22027375 -8810.28677660 entropy T*S EENTRO = 0.04919307 eigenvalues EBANDS = -1201.67195735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13038789 eV energy without entropy = -59.17958096 energy(sigma->0) = -59.14678558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1155887E-01 (-0.1225883E+00) number of electron 76.0000422 magnetization augmentation part 11.2387975 magnetization Broyden mixing: rms(total) = 0.55181E+00 rms(broyden)= 0.54468E+00 rms(prec ) = 0.78718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0179 2.3499 1.9557 1.0740 0.8329 0.6165 0.4936 0.4936 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7497.75027426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94237452 PAW double counting = 8788.89985736 -8800.94165472 entropy T*S EENTRO = -0.02955855 eigenvalues EBANDS = -1201.14351056 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.14194676 eV energy without entropy = -59.11238821 energy(sigma->0) = -59.13209391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) : 0.6027708E-01 (-0.1280229E+00) number of electron 76.0000390 magnetization augmentation part 11.1061979 magnetization Broyden mixing: rms(total) = 0.22339E+00 rms(broyden)= 0.21369E+00 rms(prec ) = 0.31121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 2.5399 2.0889 1.1933 0.9167 0.6613 0.5079 0.5079 0.3321 0.4290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.32923447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99121106 PAW double counting = 8787.57075398 -8799.62050998 entropy T*S EENTRO = 0.03821334 eigenvalues EBANDS = -1200.61292307 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08166968 eV energy without entropy = -59.11988302 energy(sigma->0) = -59.09440746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 779 total energy-change (2. order) :-0.2648928E-01 (-0.6366215E-02) number of electron 76.0000397 magnetization augmentation part 11.1351348 magnetization Broyden mixing: rms(total) = 0.45602E-01 rms(broyden)= 0.45262E-01 rms(prec ) = 0.65880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 2.4790 2.2150 1.2934 1.2934 0.9604 0.5867 0.5867 0.3293 0.4543 0.4543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.48605551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97051685 PAW double counting = 8781.39765848 -8793.43590493 entropy T*S EENTRO = 0.01172296 eigenvalues EBANDS = -1200.44691626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10815896 eV energy without entropy = -59.11988192 energy(sigma->0) = -59.11206661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4425914E-02 (-0.8743685E-04) number of electron 76.0000398 magnetization augmentation part 11.1372483 magnetization Broyden mixing: rms(total) = 0.33832E-01 rms(broyden)= 0.33760E-01 rms(prec ) = 0.49288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.8122 2.4595 1.9306 1.0830 1.0172 1.0172 0.3296 0.5731 0.5731 0.4668 0.4668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.50985346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96464219 PAW double counting = 8779.00849508 -8791.03955598 entropy T*S EENTRO = 0.00995223 eigenvalues EBANDS = -1200.42708438 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11258488 eV energy without entropy = -59.12253711 energy(sigma->0) = -59.11590229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.2416258E-02 (-0.4875823E-03) number of electron 76.0000400 magnetization augmentation part 11.1462640 magnetization Broyden mixing: rms(total) = 0.18665E-01 rms(broyden)= 0.17643E-01 rms(prec ) = 0.25945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 2.8821 2.5831 2.0834 1.1257 1.1257 0.9759 0.9759 0.3296 0.5793 0.5793 0.4651 0.4651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.63080737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96320921 PAW double counting = 8778.00713361 -8790.03210280 entropy T*S EENTRO = 0.00275439 eigenvalues EBANDS = -1200.30600763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11500113 eV energy without entropy = -59.11775553 energy(sigma->0) = -59.11591926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1382495E-02 (-0.2351738E-04) number of electron 76.0000400 magnetization augmentation part 11.1475989 magnetization Broyden mixing: rms(total) = 0.25712E-01 rms(broyden)= 0.25630E-01 rms(prec ) = 0.37312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1754 2.9290 2.6032 2.1441 1.2985 1.2985 0.9308 0.8368 0.8368 0.3296 0.4654 0.4654 0.5708 0.5708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.65978185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96209317 PAW double counting = 8778.54682153 -8790.57267619 entropy T*S EENTRO = 0.00181418 eigenvalues EBANDS = -1200.27547391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11638363 eV energy without entropy = -59.11819781 energy(sigma->0) = -59.11698835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) : 0.3452047E-04 (-0.5503615E-04) number of electron 76.0000399 magnetization augmentation part 11.1446256 magnetization Broyden mixing: rms(total) = 0.89346E-02 rms(broyden)= 0.88218E-02 rms(prec ) = 0.12965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 3.6383 2.5449 2.2373 2.0017 1.1256 1.1256 0.9630 0.9630 0.8621 0.3296 0.4653 0.4653 0.5755 0.5755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.72129854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96282645 PAW double counting = 8779.47980970 -8791.50922671 entropy T*S EENTRO = 0.00400013 eigenvalues EBANDS = -1200.21327958 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11634911 eV energy without entropy = -59.12034924 energy(sigma->0) = -59.11768248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3798455E-03 (-0.4420711E-05) number of electron 76.0000399 magnetization augmentation part 11.1439806 magnetization Broyden mixing: rms(total) = 0.48356E-02 rms(broyden)= 0.47810E-02 rms(prec ) = 0.70975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 4.5492 2.5785 2.5785 1.9963 1.1218 1.1218 1.0086 1.0086 0.9411 0.9411 0.3296 0.4653 0.4653 0.5751 0.5751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.73283107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96224656 PAW double counting = 8779.60322484 -8791.63324342 entropy T*S EENTRO = 0.00454563 eigenvalues EBANDS = -1200.20149093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11672895 eV energy without entropy = -59.12127458 energy(sigma->0) = -59.11824416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.1555719E-03 (-0.9326318E-06) number of electron 76.0000399 magnetization augmentation part 11.1437437 magnetization Broyden mixing: rms(total) = 0.36322E-02 rms(broyden)= 0.36210E-02 rms(prec ) = 0.53285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 5.2979 2.7456 2.5849 1.8274 1.5158 1.1250 1.1250 1.0553 1.0553 0.8940 0.8940 0.3296 0.4653 0.4653 0.5751 0.5751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.74024648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96214923 PAW double counting = 8779.79285594 -8791.82298099 entropy T*S EENTRO = 0.00471789 eigenvalues EBANDS = -1200.19419957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11688453 eV energy without entropy = -59.12160242 energy(sigma->0) = -59.11845716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.6845159E-04 (-0.1189937E-05) number of electron 76.0000399 magnetization augmentation part 11.1433547 magnetization Broyden mixing: rms(total) = 0.15580E-02 rms(broyden)= 0.15295E-02 rms(prec ) = 0.22411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 6.3630 2.9305 2.5165 2.5165 1.5673 1.5673 1.0358 1.0358 1.0108 1.0108 0.9503 0.9503 0.3296 0.4653 0.4653 0.5751 0.5751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.74361028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96211489 PAW double counting = 8779.82713894 -8791.85685093 entropy T*S EENTRO = 0.00498691 eigenvalues EBANDS = -1200.19155195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11695298 eV energy without entropy = -59.12193989 energy(sigma->0) = -59.11861528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.4670535E-04 (-0.2704921E-05) number of electron 76.0000399 magnetization augmentation part 11.1427300 magnetization Broyden mixing: rms(total) = 0.21921E-02 rms(broyden)= 0.21424E-02 rms(prec ) = 0.31037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5519 6.8774 3.1688 2.4285 2.4285 1.7204 1.7204 1.1043 1.1043 0.3296 0.4653 0.4653 0.5751 0.5751 1.1549 0.9754 0.9754 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.74407384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96201755 PAW double counting = 8779.55762722 -8791.58695186 entropy T*S EENTRO = 0.00545567 eigenvalues EBANDS = -1200.19189386 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11699968 eV energy without entropy = -59.12245535 energy(sigma->0) = -59.11881824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9276033E-05 (-0.5574727E-06) number of electron 76.0000399 magnetization augmentation part 11.1427300 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1884.14831566 -Hartree energ DENC = -7498.74323555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96194631 PAW double counting = 8779.49905766 -8791.52842520 entropy T*S EENTRO = 0.00524993 eigenvalues EBANDS = -1200.19242156 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11700896 eV energy without entropy = -59.12225889 energy(sigma->0) = -59.11875894 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2533 2 -95.9552 3 -76.3217 4 -86.0973 5 -86.0923 6 -86.1456 7 -85.1537 8 -85.5284 9 -87.2240 10 -85.6101 11 -87.1088 12 -85.8114 E-fermi : -7.0525 XC(G=0): -2.1773 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7996 2.00000 2 -31.0065 2.00000 3 -30.7634 2.00000 4 -30.1029 2.00000 5 -30.0646 2.00000 6 -30.0188 2.00000 7 -29.5650 2.00000 8 -29.1184 2.00000 9 -27.4776 2.00000 10 -21.1222 2.00000 11 -15.1586 2.00000 12 -14.5832 2.00000 13 -13.6887 2.00000 14 -13.2271 2.00000 15 -12.9618 2.00000 16 -12.5244 2.00000 17 -12.3451 2.00000 18 -12.1611 2.00000 19 -11.9994 2.00000 20 -11.7757 2.00000 21 -11.2239 2.00000 22 -11.0703 2.00000 23 -10.9943 2.00000 24 -10.9770 2.00000 25 -10.7739 2.00000 26 -10.5760 2.00000 27 -10.4496 2.00000 28 -10.3691 2.00000 29 -10.2699 2.00000 30 -9.9522 2.00000 31 -9.9374 2.00000 32 -9.8950 2.00000 33 -9.4027 2.00000 34 -9.1708 2.00000 35 -9.1277 2.00000 36 -8.6847 2.00000 37 -8.5309 2.00000 38 -7.1984 1.93957 39 -6.9034 0.05068 40 -2.2086 -0.00000 41 -0.8138 0.00000 42 0.6786 0.00000 43 0.9162 0.00000 44 1.2292 0.00000 45 1.3862 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- total drift: 0.011787 0.010692 -0.028389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1170089581 eV energy without entropy= -59.1222588891 energy(sigma->0) = -59.11875894 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.945 0.499 2.068 2 0.601 0.899 0.481 1.980 3 0.998 2.020 0.023 3.041 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.477 3.745 0.006 5.228 7 1.474 3.750 0.006 5.230 8 1.475 3.747 0.006 5.229 9 1.495 3.633 0.012 5.140 10 1.477 3.738 0.006 5.221 11 1.505 3.576 0.005 5.086 12 1.511 3.520 0.003 5.034 -------------------------------------------------- tot 15.59 37.06 1.06 53.71 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 190.479 User time (sec): 189.567 System time (sec): 0.912 Elapsed time (sec): 190.555 Maximum memory used (kb): 905688. Average memory used (kb): N/A Minor page faults: 187171 Major page faults: 0 Voluntary context switches: 3467