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 2024.09.29 21:49:06 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 0.471 0.214 0.495- 5 1.63 6 1.64 2 0.558 0.451 0.402- 6 1.64 8 1.64 3 0.329 0.357 0.674- 7 1.64 5 1.65 4 0.368 0.585 0.538- 7 1.64 8 1.65 5 0.336 0.217 0.587- 9 1.48 10 1.49 1 1.63 3 1.65 6 0.603 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.296 0.517 0.668- 14 1.49 13 1.49 3 1.64 4 1.64 8 0.507 0.599 0.451- 17 1.49 16 1.49 2 1.64 4 1.65 9 0.342 0.105 0.684- 5 1.48 10 0.218 0.208 0.497- 5 1.49 11 0.659 0.229 0.326- 6 1.48 12 0.703 0.308 0.555- 6 1.49 13 0.149 0.535 0.661- 7 1.49 14 0.346 0.573 0.796- 7 1.49 15 0.323 0.881 0.413- 18 0.76 16 0.485 0.675 0.324- 8 1.49 17 0.610 0.666 0.535- 8 1.49 18 0.307 0.854 0.482- 15 0.76 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) 0.471369010 0.214419570 0.494897160 0.558342420 0.450767560 0.401504010 0.328604380 0.356726760 0.674427630 0.367865920 0.585342270 0.537641270 0.336234580 0.216919510 0.586828230 0.602824250 0.299206780 0.444462180 0.296216830 0.517058920 0.668462680 0.507070620 0.599160100 0.450527520 0.342110780 0.104665130 0.683731070 0.218035990 0.207921390 0.496794020 0.658539660 0.228936890 0.326141300 0.702800420 0.307586400 0.554712760 0.148889380 0.534878640 0.661038940 0.346465880 0.573488570 0.796313990 0.322978320 0.880540200 0.412629810 0.485079920 0.674747650 0.323834100 0.609929170 0.665663990 0.535475220 0.306728640 0.854487600 0.481636100 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) 0.47136901 0.21441957 0.49489716 0.55834242 0.45076756 0.40150401 0.32860438 0.35672676 0.67442763 0.36786592 0.58534227 0.53764127 0.33623458 0.21691951 0.58682823 0.60282425 0.29920678 0.44446218 0.29621683 0.51705892 0.66846268 0.50707062 0.59916010 0.45052752 0.34211078 0.10466513 0.68373107 0.21803599 0.20792139 0.49679402 0.65853966 0.22893689 0.32614130 0.70280042 0.30758640 0.55471276 0.14888938 0.53487864 0.66103894 0.34646588 0.57348857 0.79631399 0.32297832 0.88054020 0.41262981 0.48507992 0.67474765 0.32383410 0.60992917 0.66566399 0.53547522 0.30672864 0.85448760 0.48163610 position of ions in cartesian coordinates (Angst): 4.71369010 2.14419570 4.94897160 5.58342420 4.50767560 4.01504010 3.28604380 3.56726760 6.74427630 3.67865920 5.85342270 5.37641270 3.36234580 2.16919510 5.86828230 6.02824250 2.99206780 4.44462180 2.96216830 5.17058920 6.68462680 5.07070620 5.99160100 4.50527520 3.42110780 1.04665130 6.83731070 2.18035990 2.07921390 4.96794020 6.58539660 2.28936890 3.26141300 7.02800420 3.07586400 5.54712760 1.48889380 5.34878640 6.61038940 3.46465880 5.73488570 7.96313990 3.22978320 8.80540200 4.12629810 4.85079920 6.74747650 3.23834100 6.09929170 6.65663990 5.35475220 3.06728640 8.54487600 4.81636100 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 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 : 624 total energy-change (2. order) : 0.3749578E+03 (-0.1428389E+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 = 1083.71029465 -Hartree energ DENC = -2874.46393515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10913985 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01737538 eigenvalues EBANDS = -267.13986731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.95782541 eV energy without entropy = 374.94045003 energy(sigma->0) = 374.95203361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3728790E+03 (-0.3603541E+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 = 1083.71029465 -Hartree energ DENC = -2874.46393515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10913985 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00469811 eigenvalues EBANDS = -640.00615037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.07886508 eV energy without entropy = 2.07416697 energy(sigma->0) = 2.07729904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9886109E+02 (-0.9853486E+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 = 1083.71029465 -Hartree energ DENC = -2874.46393515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10913985 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01456344 eigenvalues EBANDS = -738.87710848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.78222771 eV energy without entropy = -96.79679115 energy(sigma->0) = -96.78708219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4443723E+01 (-0.4434279E+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 = 1083.71029465 -Hartree energ DENC = -2874.46393515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10913985 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01873861 eigenvalues EBANDS = -743.32500652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22595057 eV energy without entropy = -101.24468918 energy(sigma->0) = -101.23219678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8754345E-01 (-0.8750201E-01) number of electron 49.9999943 magnetization augmentation part 2.7019278 magnetization Broyden mixing: rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01 rms(prec ) = 0.27775E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -2874.46393515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10913985 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01841980 eigenvalues EBANDS = -743.41223116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31349402 eV energy without entropy = -101.33191382 energy(sigma->0) = -101.31963396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8674665E+01 (-0.3084763E+01) number of electron 49.9999949 magnetization augmentation part 2.1342250 magnetization Broyden mixing: rms(total) = 0.11936E+01 rms(broyden)= 0.11932E+01 rms(prec ) = 0.13257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 1.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -2976.48584285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94309200 PAW double counting = 3164.79450695 -3103.19021892 entropy T*S EENTRO = 0.01733959 eigenvalues EBANDS = -638.06315144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63882882 eV energy without entropy = -92.65616842 energy(sigma->0) = -92.64460869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8710457E+00 (-0.1718419E+00) number of electron 49.9999949 magnetization augmentation part 2.0473818 magnetization Broyden mixing: rms(total) = 0.47926E+00 rms(broyden)= 0.47920E+00 rms(prec ) = 0.58293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1127 1.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3003.07322326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13367114 PAW double counting = 4897.47014183 -4835.99608705 entropy T*S EENTRO = 0.01559667 eigenvalues EBANDS = -612.66332828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76778312 eV energy without entropy = -91.78337978 energy(sigma->0) = -91.77298201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3742466E+00 (-0.5398198E-01) number of electron 49.9999950 magnetization augmentation part 2.0661632 magnetization Broyden mixing: rms(total) = 0.16411E+00 rms(broyden)= 0.16410E+00 rms(prec ) = 0.22313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.1963 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3018.70488671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43157133 PAW double counting = 5669.15651895 -5607.69447196 entropy T*S EENTRO = 0.01452920 eigenvalues EBANDS = -597.94224312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39353647 eV energy without entropy = -91.40806567 energy(sigma->0) = -91.39837953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8231081E-01 (-0.1308176E-01) number of electron 49.9999950 magnetization augmentation part 2.0687295 magnetization Broyden mixing: rms(total) = 0.42340E-01 rms(broyden)= 0.42318E-01 rms(prec ) = 0.85637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 2.4320 1.0982 1.0982 1.6703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3034.51691365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43454187 PAW double counting = 5974.48024278 -5913.07119153 entropy T*S EENTRO = 0.01453562 eigenvalues EBANDS = -582.99788659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31122566 eV energy without entropy = -91.32576128 energy(sigma->0) = -91.31607086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8714703E-02 (-0.4395980E-02) number of electron 49.9999950 magnetization augmentation part 2.0581751 magnetization Broyden mixing: rms(total) = 0.30065E-01 rms(broyden)= 0.30054E-01 rms(prec ) = 0.53307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 2.5112 2.5112 0.9555 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3044.34717342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81940265 PAW double counting = 5988.58802276 -5927.19419335 entropy T*S EENTRO = 0.01480104 eigenvalues EBANDS = -573.52881648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30251095 eV energy without entropy = -91.31731199 energy(sigma->0) = -91.30744463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4659331E-02 (-0.1358514E-02) number of electron 49.9999950 magnetization augmentation part 2.0658117 magnetization Broyden mixing: rms(total) = 0.15402E-01 rms(broyden)= 0.15394E-01 rms(prec ) = 0.30212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6616 2.7923 1.9625 1.9625 0.9445 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3045.75537380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72605291 PAW double counting = 5903.15428269 -5841.71157133 entropy T*S EENTRO = 0.01472846 eigenvalues EBANDS = -572.08073506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30717028 eV energy without entropy = -91.32189874 energy(sigma->0) = -91.31207977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2853372E-02 (-0.2697841E-03) number of electron 49.9999950 magnetization augmentation part 2.0655836 magnetization Broyden mixing: rms(total) = 0.10733E-01 rms(broyden)= 0.10733E-01 rms(prec ) = 0.19051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8043 3.7153 2.5210 2.1016 1.1577 1.1577 0.9481 1.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3048.72290448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82982669 PAW double counting = 5925.01767918 -5863.57435134 entropy T*S EENTRO = 0.01471400 eigenvalues EBANDS = -569.22043354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31002366 eV energy without entropy = -91.32473766 energy(sigma->0) = -91.31492832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3936458E-02 (-0.1913301E-03) number of electron 49.9999950 magnetization augmentation part 2.0625852 magnetization Broyden mixing: rms(total) = 0.46710E-02 rms(broyden)= 0.46663E-02 rms(prec ) = 0.89043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8420 4.1761 2.4687 2.2428 1.5140 0.9530 1.0663 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.51251416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85380163 PAW double counting = 5927.59213728 -5866.15041489 entropy T*S EENTRO = 0.01473034 eigenvalues EBANDS = -567.45714615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31396012 eV energy without entropy = -91.32869045 energy(sigma->0) = -91.31887023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3474651E-02 (-0.7239474E-04) number of electron 49.9999950 magnetization augmentation part 2.0636192 magnetization Broyden mixing: rms(total) = 0.29407E-02 rms(broyden)= 0.29388E-02 rms(prec ) = 0.51390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9392 5.5709 2.6596 2.4160 1.6139 1.0937 1.0937 0.9090 1.0480 1.0480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.85748073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84545546 PAW double counting = 5928.47914543 -5867.03584610 entropy T*S EENTRO = 0.01471307 eigenvalues EBANDS = -567.10886775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31743477 eV energy without entropy = -91.33214784 energy(sigma->0) = -91.32233912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1195763E-02 (-0.1849011E-04) number of electron 49.9999950 magnetization augmentation part 2.0628215 magnetization Broyden mixing: rms(total) = 0.27380E-02 rms(broyden)= 0.27373E-02 rms(prec ) = 0.40939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9138 5.8687 2.6919 2.3117 1.8382 0.9539 0.9539 1.1224 1.1224 1.1373 1.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3051.13316080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85436689 PAW double counting = 5932.18249259 -5870.74204910 entropy T*S EENTRO = 0.01471630 eigenvalues EBANDS = -566.84044225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31863053 eV energy without entropy = -91.33334682 energy(sigma->0) = -91.32353596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1111206E-02 (-0.2307660E-04) number of electron 49.9999950 magnetization augmentation part 2.0633506 magnetization Broyden mixing: rms(total) = 0.15445E-02 rms(broyden)= 0.15427E-02 rms(prec ) = 0.24080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 6.8740 3.2069 2.5160 1.9990 1.3202 1.1549 1.1549 0.9553 0.9553 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3051.01299215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84333106 PAW double counting = 5926.83228853 -5865.38969357 entropy T*S EENTRO = 0.01470757 eigenvalues EBANDS = -566.95282902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31974173 eV energy without entropy = -91.33444930 energy(sigma->0) = -91.32464426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4737537E-03 (-0.4319236E-05) number of electron 49.9999950 magnetization augmentation part 2.0633822 magnetization Broyden mixing: rms(total) = 0.13794E-02 rms(broyden)= 0.13793E-02 rms(prec ) = 0.18293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9464 6.9824 3.2479 2.4486 2.2097 1.4660 1.1305 1.1305 0.9629 0.9629 0.8902 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3051.00260039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84215593 PAW double counting = 5927.23084245 -5865.78838757 entropy T*S EENTRO = 0.01470277 eigenvalues EBANDS = -566.96237451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32021549 eV energy without entropy = -91.33491826 energy(sigma->0) = -91.32511641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1734630E-03 (-0.4290098E-05) number of electron 49.9999950 magnetization augmentation part 2.0635539 magnetization Broyden mixing: rms(total) = 0.10856E-02 rms(broyden)= 0.10849E-02 rms(prec ) = 0.13960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0191 7.2064 3.9080 2.4541 2.4541 1.7086 1.1782 1.1782 1.1383 1.1383 0.9420 0.9420 0.9997 0.9997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.95526405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83961080 PAW double counting = 5926.23395613 -5864.79100238 entropy T*S EENTRO = 0.01470227 eigenvalues EBANDS = -567.00783756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32038895 eV energy without entropy = -91.33509122 energy(sigma->0) = -91.32528971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1430513E-03 (-0.2080886E-05) number of electron 49.9999950 magnetization augmentation part 2.0632980 magnetization Broyden mixing: rms(total) = 0.26544E-03 rms(broyden)= 0.26486E-03 rms(prec ) = 0.38861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0139 7.5789 4.3087 2.6968 2.3669 1.8906 0.9963 0.9963 1.1741 1.1741 1.1014 1.1014 0.9464 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.98061817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84163524 PAW double counting = 5927.38805869 -5865.94573298 entropy T*S EENTRO = 0.01470516 eigenvalues EBANDS = -566.98402579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32053200 eV energy without entropy = -91.33523717 energy(sigma->0) = -91.32543372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2915596E-04 (-0.5910422E-06) number of electron 49.9999950 magnetization augmentation part 2.0632056 magnetization Broyden mixing: rms(total) = 0.19047E-03 rms(broyden)= 0.19027E-03 rms(prec ) = 0.27521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0250 7.6984 4.6151 2.6310 2.6310 1.8933 0.9822 0.9822 1.2878 1.2878 1.1545 1.1545 1.2624 0.9299 0.9299 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.98615058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84215547 PAW double counting = 5927.56346130 -5866.12114807 entropy T*S EENTRO = 0.01470474 eigenvalues EBANDS = -566.97902986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32056116 eV energy without entropy = -91.33526590 energy(sigma->0) = -91.32546274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.2507473E-04 (-0.3107086E-06) number of electron 49.9999950 magnetization augmentation part 2.0632130 magnetization Broyden mixing: rms(total) = 0.90520E-04 rms(broyden)= 0.90416E-04 rms(prec ) = 0.13624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 7.9432 4.8496 2.9250 2.6406 2.1683 1.8451 0.9980 0.9980 1.1796 1.1796 1.1120 1.1120 0.9527 0.9527 0.9251 0.9251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.97471559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84164921 PAW double counting = 5927.21321194 -5865.77082368 entropy T*S EENTRO = 0.01470388 eigenvalues EBANDS = -566.99005783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32058623 eV energy without entropy = -91.33529011 energy(sigma->0) = -91.32548753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.6894303E-05 (-0.1208454E-06) number of electron 49.9999950 magnetization augmentation part 2.0632130 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1083.71029465 -Hartree energ DENC = -3050.97735699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84179306 PAW double counting = 5927.29613112 -5865.85376761 entropy T*S EENTRO = 0.01470379 eigenvalues EBANDS = -566.98754233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32059313 eV energy without entropy = -91.33529692 energy(sigma->0) = -91.32549439 -------------------------------------------------------------------------------------------------------- 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 -79.6831 2 -79.7226 3 -79.6721 4 -79.8246 5 -93.1168 6 -93.1235 7 -93.1237 8 -93.2110 9 -39.6771 10 -39.6652 11 -39.6937 12 -39.6311 13 -39.6520 14 -39.6449 15 -40.3922 16 -39.6706 17 -39.7195 18 -40.4017 E-fermi : -5.7293 XC(G=0): -2.5976 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3555 2.00000 2 -23.8472 2.00000 3 -23.7835 2.00000 4 -23.2523 2.00000 5 -14.2994 2.00000 6 -13.0738 2.00000 7 -13.0345 2.00000 8 -11.0581 2.00000 9 -10.3161 2.00000 10 -9.6881 2.00000 11 -9.4179 2.00000 12 -9.2164 2.00000 13 -9.1587 2.00000 14 -9.0102 2.00000 15 -8.8072 2.00000 16 -8.4761 2.00000 17 -8.1481 2.00000 18 -7.7145 2.00000 19 -7.5927 2.00000 20 -7.1567 2.00000 21 -6.9263 2.00000 22 -6.8441 2.00000 23 -6.2338 2.00210 24 -6.1771 2.00687 25 -5.8911 1.98455 26 0.1911 0.00000 27 0.3894 0.00000 28 0.4971 0.00000 29 0.5954 0.00000 30 0.7374 0.00000 31 1.2947 0.00000 32 1.4333 0.00000 33 1.4989 0.00000 34 1.5286 0.00000 35 1.7602 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3559 2.00000 2 -23.8477 2.00000 3 -23.7840 2.00000 4 -23.2528 2.00000 5 -14.2996 2.00000 6 -13.0743 2.00000 7 -13.0348 2.00000 8 -11.0586 2.00000 9 -10.3145 2.00000 10 -9.6901 2.00000 11 -9.4176 2.00000 12 -9.2179 2.00000 13 -9.1593 2.00000 14 -9.0107 2.00000 15 -8.8070 2.00000 16 -8.4768 2.00000 17 -8.1486 2.00000 18 -7.7153 2.00000 19 -7.5937 2.00000 20 -7.1580 2.00000 21 -6.9273 2.00000 22 -6.8451 2.00000 23 -6.2334 2.00211 24 -6.1736 2.00734 25 -5.8990 2.00289 26 0.3225 0.00000 27 0.3331 0.00000 28 0.5747 0.00000 29 0.6750 0.00000 30 0.7210 0.00000 31 0.9238 0.00000 32 1.4602 0.00000 33 1.4782 0.00000 34 1.6690 0.00000 35 1.7411 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3205931272 eV energy without entropy= -91.3352969172 energy(sigma->0) = -91.32549439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.979 0.005 4.219 2 1.236 2.977 0.005 4.218 3 1.237 2.973 0.005 4.215 4 1.235 2.974 0.005 4.214 5 0.673 0.958 0.307 1.937 6 0.672 0.960 0.309 1.940 7 0.673 0.963 0.311 1.947 8 0.671 0.951 0.302 1.925 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.151 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 155.876 User time (sec): 155.076 System time (sec): 0.800 Elapsed time (sec): 156.070 Maximum memory used (kb): 893264. Average memory used (kb): N/A Minor page faults: 154585 Major page faults: 0 Voluntary context switches: 3086