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 2024.09.30 02:24:16 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.466 0.239 0.489- 5 1.64 6 1.64 2 0.525 0.488 0.407- 6 1.63 8 1.66 3 0.316 0.355 0.680- 7 1.64 5 1.65 4 0.336 0.602 0.576- 18 0.97 7 1.65 5 0.328 0.228 0.575- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.586 0.341 0.441- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.277 0.512 0.701- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.533 0.654 0.402- 16 1.49 17 1.49 15 1.50 2 1.66 9 0.331 0.103 0.655- 5 1.49 10 0.210 0.230 0.484- 5 1.49 11 0.645 0.279 0.319- 6 1.49 12 0.686 0.354 0.551- 6 1.50 13 0.129 0.528 0.700- 7 1.48 14 0.341 0.558 0.826- 7 1.48 15 0.408 0.736 0.397- 8 1.50 16 0.594 0.685 0.270- 8 1.49 17 0.616 0.703 0.516- 8 1.49 18 0.284 0.676 0.541- 4 0.97 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) 0.466444990 0.238952620 0.489143370 0.525138990 0.488232400 0.406613920 0.316311540 0.354716160 0.680406730 0.336247280 0.602396650 0.576038070 0.327669880 0.228141740 0.575406220 0.585902020 0.340927320 0.440911700 0.276517490 0.512107530 0.701030700 0.532710090 0.654472690 0.401879380 0.331168530 0.102771270 0.655124760 0.209705050 0.230150500 0.483906110 0.644868940 0.279351730 0.318801380 0.686146970 0.353878580 0.551118350 0.129143390 0.527887800 0.700469670 0.340597060 0.557657110 0.826381290 0.407511250 0.736122320 0.396923380 0.594234240 0.685347840 0.269658670 0.615872440 0.702951060 0.516104480 0.283895930 0.676452600 0.541139850 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.46644499 0.23895262 0.48914337 0.52513899 0.48823240 0.40661392 0.31631154 0.35471616 0.68040673 0.33624728 0.60239665 0.57603807 0.32766988 0.22814174 0.57540622 0.58590202 0.34092732 0.44091170 0.27651749 0.51210753 0.70103070 0.53271009 0.65447269 0.40187938 0.33116853 0.10277127 0.65512476 0.20970505 0.23015050 0.48390611 0.64486894 0.27935173 0.31880138 0.68614697 0.35387858 0.55111835 0.12914339 0.52788780 0.70046967 0.34059706 0.55765711 0.82638129 0.40751125 0.73612232 0.39692338 0.59423424 0.68534784 0.26965867 0.61587244 0.70295106 0.51610448 0.28389593 0.67645260 0.54113985 position of ions in cartesian coordinates (Angst): 4.66444990 2.38952620 4.89143370 5.25138990 4.88232400 4.06613920 3.16311540 3.54716160 6.80406730 3.36247280 6.02396650 5.76038070 3.27669880 2.28141740 5.75406220 5.85902020 3.40927320 4.40911700 2.76517490 5.12107530 7.01030700 5.32710090 6.54472690 4.01879380 3.31168530 1.02771270 6.55124760 2.09705050 2.30150500 4.83906110 6.44868940 2.79351730 3.18801380 6.86146970 3.53878580 5.51118350 1.29143390 5.27887800 7.00469670 3.40597060 5.57657110 8.26381290 4.07511250 7.36122320 3.96923380 5.94234240 6.85347840 2.69658670 6.15872440 7.02951060 5.16104480 2.83895930 6.76452600 5.41139850 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3696775E+03 (-0.1431319E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2823.15678136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15145782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00030556 eigenvalues EBANDS = -270.01500552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.67748711 eV energy without entropy = 369.67779268 energy(sigma->0) = 369.67758897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3650351E+03 (-0.3518588E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2823.15678136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15145782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00245602 eigenvalues EBANDS = -635.05282404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.64243018 eV energy without entropy = 4.63997416 energy(sigma->0) = 4.64161150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1000760E+03 (-0.9974315E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2823.15678136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15145782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02451156 eigenvalues EBANDS = -735.15085350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43354375 eV energy without entropy = -95.45805531 energy(sigma->0) = -95.44171427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4482325E+01 (-0.4471009E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2823.15678136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15145782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03571422 eigenvalues EBANDS = -739.64438100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.91586858 eV energy without entropy = -99.95158280 energy(sigma->0) = -99.92777332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8742471E-01 (-0.8738489E-01) number of electron 49.9999913 magnetization augmentation part 2.6720934 magnetization Broyden mixing: rms(total) = 0.22215E+01 rms(broyden)= 0.22205E+01 rms(prec ) = 0.27303E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2823.15678136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15145782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03495458 eigenvalues EBANDS = -739.73104606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.00329329 eV energy without entropy = -100.03824787 energy(sigma->0) = -100.01494481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8545910E+01 (-0.3012150E+01) number of electron 49.9999926 magnetization augmentation part 2.1173457 magnetization Broyden mixing: rms(total) = 0.11596E+01 rms(broyden)= 0.11592E+01 rms(prec ) = 0.12963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 1.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2925.83770961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.81000033 PAW double counting = 3104.27675444 -3042.68412643 entropy T*S EENTRO = 0.02641905 eigenvalues EBANDS = -633.65717605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.45738334 eV energy without entropy = -91.48380239 energy(sigma->0) = -91.46618969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8560508E+00 (-0.1762932E+00) number of electron 49.9999928 magnetization augmentation part 2.0302963 magnetization Broyden mixing: rms(total) = 0.47939E+00 rms(broyden)= 0.47932E+00 rms(prec ) = 0.58836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.1307 1.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2953.00144756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92640520 PAW double counting = 4728.05161282 -4666.58322894 entropy T*S EENTRO = 0.02653044 eigenvalues EBANDS = -607.62965947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60133258 eV energy without entropy = -90.62786302 energy(sigma->0) = -90.61017606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3989202E+00 (-0.5574827E-01) number of electron 49.9999927 magnetization augmentation part 2.0513518 magnetization Broyden mixing: rms(total) = 0.16393E+00 rms(broyden)= 0.16391E+00 rms(prec ) = 0.22905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.1837 1.1077 1.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2968.84855894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18495513 PAW double counting = 5449.69929370 -5388.23942756 entropy T*S EENTRO = 0.02609615 eigenvalues EBANDS = -592.63322583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20241242 eV energy without entropy = -90.22850857 energy(sigma->0) = -90.21111113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9398760E-01 (-0.1313340E-01) number of electron 49.9999927 magnetization augmentation part 2.0550033 magnetization Broyden mixing: rms(total) = 0.43977E-01 rms(broyden)= 0.43954E-01 rms(prec ) = 0.91589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5227 2.3910 1.1108 1.1108 1.4781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2985.02710220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18307227 PAW double counting = 5734.28717950 -5672.87862524 entropy T*S EENTRO = 0.02200769 eigenvalues EBANDS = -577.30341177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10842481 eV energy without entropy = -90.13043250 energy(sigma->0) = -90.11576071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9314718E-02 (-0.5534900E-02) number of electron 49.9999927 magnetization augmentation part 2.0439314 magnetization Broyden mixing: rms(total) = 0.34901E-01 rms(broyden)= 0.34882E-01 rms(prec ) = 0.61183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 2.3034 2.3034 0.9495 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2994.25818035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56210050 PAW double counting = 5769.32666188 -5707.93210378 entropy T*S EENTRO = 0.01706138 eigenvalues EBANDS = -568.42310466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09911009 eV energy without entropy = -90.11617147 energy(sigma->0) = -90.10479722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4151221E-02 (-0.1596754E-02) number of electron 49.9999927 magnetization augmentation part 2.0511412 magnetization Broyden mixing: rms(total) = 0.15967E-01 rms(broyden)= 0.15957E-01 rms(prec ) = 0.36167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 2.6065 2.2739 0.9743 1.1395 1.1486 1.1486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2995.24430783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46807849 PAW double counting = 5693.91687265 -5632.47463332 entropy T*S EENTRO = 0.01544479 eigenvalues EBANDS = -567.39317103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10326131 eV energy without entropy = -90.11870611 energy(sigma->0) = -90.10840958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.6424194E-03 (-0.4384839E-03) number of electron 49.9999927 magnetization augmentation part 2.0504857 magnetization Broyden mixing: rms(total) = 0.13184E-01 rms(broyden)= 0.13180E-01 rms(prec ) = 0.25758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 2.9152 2.5890 0.9319 1.2208 1.2208 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -2998.34651443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58383653 PAW double counting = 5710.41391634 -5648.97134975 entropy T*S EENTRO = 0.01410975 eigenvalues EBANDS = -564.40635711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10390373 eV energy without entropy = -90.11801348 energy(sigma->0) = -90.10860698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 743 total energy-change (2. order) :-0.4120237E-02 (-0.6390274E-03) number of electron 49.9999927 magnetization augmentation part 2.0468269 magnetization Broyden mixing: rms(total) = 0.10512E-01 rms(broyden)= 0.10505E-01 rms(prec ) = 0.17238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6843 3.5427 2.3877 2.3877 1.1431 1.1431 0.9488 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3000.27823753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61191122 PAW double counting = 5707.30074741 -5645.85580070 entropy T*S EENTRO = 0.01289881 eigenvalues EBANDS = -562.50799812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10802397 eV energy without entropy = -90.12092278 energy(sigma->0) = -90.11232357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2589025E-02 (-0.1628979E-03) number of electron 49.9999927 magnetization augmentation part 2.0469733 magnetization Broyden mixing: rms(total) = 0.75123E-02 rms(broyden)= 0.75107E-02 rms(prec ) = 0.11417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 4.1613 2.4621 2.4621 1.1679 1.1679 0.9798 0.8467 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.11393218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63041485 PAW double counting = 5712.09162011 -5650.64336117 entropy T*S EENTRO = 0.01272684 eigenvalues EBANDS = -561.69653638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11061299 eV energy without entropy = -90.12333983 energy(sigma->0) = -90.11485527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2109401E-02 (-0.7911806E-04) number of electron 49.9999927 magnetization augmentation part 2.0477765 magnetization Broyden mixing: rms(total) = 0.30125E-02 rms(broyden)= 0.30092E-02 rms(prec ) = 0.57660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7661 5.0029 2.7735 2.2672 0.9283 1.1634 1.1634 1.1758 1.1758 1.0056 1.0056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.31951354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62636574 PAW double counting = 5708.01115547 -5646.56269057 entropy T*S EENTRO = 0.01274208 eigenvalues EBANDS = -561.48923650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11272240 eV energy without entropy = -90.12546447 energy(sigma->0) = -90.11696976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1876697E-02 (-0.2947206E-04) number of electron 49.9999927 magnetization augmentation part 2.0486310 magnetization Broyden mixing: rms(total) = 0.27827E-02 rms(broyden)= 0.27812E-02 rms(prec ) = 0.43491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8991 6.1446 3.0257 2.4013 2.0562 0.9902 0.9902 1.1658 1.1658 1.1015 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.21585373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60911686 PAW double counting = 5705.23574169 -5643.78492790 entropy T*S EENTRO = 0.01276154 eigenvalues EBANDS = -561.57989250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11459909 eV energy without entropy = -90.12736064 energy(sigma->0) = -90.11885294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1165430E-02 (-0.1031582E-04) number of electron 49.9999927 magnetization augmentation part 2.0486082 magnetization Broyden mixing: rms(total) = 0.21676E-02 rms(broyden)= 0.21676E-02 rms(prec ) = 0.29707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 6.7012 3.1222 2.5470 2.4280 1.0091 1.0091 1.4332 1.1579 1.1579 1.1185 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.31094535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60989579 PAW double counting = 5706.95282276 -5645.50314428 entropy T*S EENTRO = 0.01275036 eigenvalues EBANDS = -561.48559874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11576452 eV energy without entropy = -90.12851488 energy(sigma->0) = -90.12001464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5709547E-03 (-0.2204853E-04) number of electron 49.9999927 magnetization augmentation part 2.0478163 magnetization Broyden mixing: rms(total) = 0.15176E-02 rms(broyden)= 0.15155E-02 rms(prec ) = 0.19811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 7.1177 3.6393 2.6561 2.2961 1.6125 1.0051 1.0051 1.1575 1.1575 1.0933 0.9088 0.9088 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.35642166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61192945 PAW double counting = 5709.36215557 -5647.91377380 entropy T*S EENTRO = 0.01269878 eigenvalues EBANDS = -561.44137876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11633548 eV energy without entropy = -90.12903426 energy(sigma->0) = -90.12056841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6319905E-04 (-0.1787164E-05) number of electron 49.9999927 magnetization augmentation part 2.0478646 magnetization Broyden mixing: rms(total) = 0.14311E-02 rms(broyden)= 0.14310E-02 rms(prec ) = 0.18075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9375 7.4040 3.7450 2.6571 2.1865 1.5689 1.1206 1.1206 1.1765 1.1765 1.0926 0.9177 0.9177 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.33962360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61105179 PAW double counting = 5709.29398613 -5647.84531900 entropy T*S EENTRO = 0.01270639 eigenvalues EBANDS = -561.45765533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11639868 eV energy without entropy = -90.12910507 energy(sigma->0) = -90.12063414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.5488362E-04 (-0.2030194E-05) number of electron 49.9999927 magnetization augmentation part 2.0480594 magnetization Broyden mixing: rms(total) = 0.56428E-03 rms(broyden)= 0.56377E-03 rms(prec ) = 0.75401E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9559 7.6320 4.3548 2.6334 2.2960 1.9453 1.1113 1.1113 1.1582 1.1582 1.1331 0.9125 0.9841 0.9841 0.9622 0.9622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.32797204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61069578 PAW double counting = 5708.83036144 -5647.38147936 entropy T*S EENTRO = 0.01272290 eigenvalues EBANDS = -561.46923721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11645356 eV energy without entropy = -90.12917646 energy(sigma->0) = -90.12069453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.4412744E-04 (-0.9391049E-06) number of electron 49.9999927 magnetization augmentation part 2.0481217 magnetization Broyden mixing: rms(total) = 0.25909E-03 rms(broyden)= 0.25877E-03 rms(prec ) = 0.35766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9587 7.7237 4.6842 2.6526 2.2913 2.2913 1.1066 1.1066 1.0026 1.0026 1.3704 1.1553 1.1553 1.0533 1.0077 0.9119 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.30567242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60960063 PAW double counting = 5708.36678582 -5646.91770788 entropy T*S EENTRO = 0.01272656 eigenvalues EBANDS = -561.49068533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11649769 eV energy without entropy = -90.12922425 energy(sigma->0) = -90.12073987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.2142847E-04 (-0.6398865E-06) number of electron 49.9999927 magnetization augmentation part 2.0481962 magnetization Broyden mixing: rms(total) = 0.28086E-03 rms(broyden)= 0.28067E-03 rms(prec ) = 0.36735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9245 7.7598 4.6721 2.5992 2.5992 2.1912 1.1537 1.1537 1.4464 1.0013 1.0013 1.1364 1.1364 1.1482 0.9667 0.9374 0.9067 0.9067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.29541833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60915714 PAW double counting = 5708.19307166 -5646.74383673 entropy T*S EENTRO = 0.01272621 eigenvalues EBANDS = -561.50067400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11651912 eV energy without entropy = -90.12924532 energy(sigma->0) = -90.12076119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1042396E-04 (-0.2346787E-06) number of electron 49.9999927 magnetization augmentation part 2.0481906 magnetization Broyden mixing: rms(total) = 0.22217E-03 rms(broyden)= 0.22212E-03 rms(prec ) = 0.28451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9112 7.8731 4.8520 2.9347 2.5242 2.1382 1.1316 1.1316 1.5043 1.0183 1.0183 1.1576 1.1576 1.0908 1.0908 1.0934 0.9640 0.8609 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.30063803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60946931 PAW double counting = 5708.19938464 -5646.75027194 entropy T*S EENTRO = 0.01272247 eigenvalues EBANDS = -561.49565093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11652954 eV energy without entropy = -90.12925201 energy(sigma->0) = -90.12077037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2095695E-05 (-0.7624518E-07) number of electron 49.9999927 magnetization augmentation part 2.0481906 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.97330374 -Hartree energ DENC = -3001.30393859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60964868 PAW double counting = 5708.27498441 -5646.82594760 entropy T*S EENTRO = 0.01272060 eigenvalues EBANDS = -561.49245408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11653164 eV energy without entropy = -90.12925224 energy(sigma->0) = -90.12077184 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.5929 2 -79.4116 3 -79.7287 4 -79.8991 5 -93.1228 6 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.217 2 1.231 2.978 0.004 4.213 3 1.235 2.976 0.005 4.216 4 1.245 2.957 0.010 4.212 5 0.671 0.956 0.306 1.933 6 0.669 0.957 0.313 1.940 7 0.676 0.970 0.305 1.951 8 0.681 0.957 0.202 1.839 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.109 User time (sec): 159.233 System time (sec): 0.876 Elapsed time (sec): 160.277 Maximum memory used (kb): 891916. Average memory used (kb): N/A Minor page faults: 162337 Major page faults: 0 Voluntary context switches: 2535