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 22:28:37 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 0.216 0.488- 5 1.64 6 1.64 2 0.554 0.457 0.401- 6 1.64 8 1.65 3 0.332 0.356 0.673- 7 1.63 5 1.65 4 0.365 0.589 0.542- 7 1.65 8 1.67 5 0.334 0.221 0.578- 9 1.47 10 1.49 1 1.64 3 1.65 6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.516 0.674- 13 1.49 14 1.49 3 1.63 4 1.65 8 0.504 0.605 0.452- 16 1.48 17 1.51 2 1.65 4 1.67 9 0.334 0.106 0.670- 5 1.47 10 0.217 0.223 0.487- 5 1.49 11 0.662 0.240 0.326- 6 1.48 12 0.698 0.320 0.555- 6 1.49 13 0.149 0.536 0.670- 7 1.49 14 0.350 0.573 0.801- 7 1.49 15 0.333 0.835 0.415- 18 0.75 16 0.482 0.680 0.327- 8 1.48 17 0.606 0.673 0.540- 8 1.51 18 0.320 0.822 0.488- 15 0.75 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) 0.470714260 0.216349710 0.487868780 0.554237800 0.456848520 0.400692920 0.332405410 0.356126860 0.672674830 0.364771020 0.588650100 0.542397970 0.334126130 0.221099920 0.577828950 0.601059700 0.306029050 0.443520390 0.297186340 0.515691320 0.673754360 0.503962340 0.604934930 0.452458400 0.334385300 0.105885340 0.669770890 0.216625140 0.222781350 0.486986400 0.661856990 0.240391810 0.325928530 0.697804650 0.319777600 0.555469740 0.149337640 0.535726690 0.670147670 0.350460580 0.572662670 0.801075050 0.332713300 0.834682980 0.415388660 0.482266570 0.680439150 0.327145840 0.605875190 0.672904780 0.540060990 0.320297760 0.821535200 0.487887630 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) 0.47071426 0.21634971 0.48786878 0.55423780 0.45684852 0.40069292 0.33240541 0.35612686 0.67267483 0.36477102 0.58865010 0.54239797 0.33412613 0.22109992 0.57782895 0.60105970 0.30602905 0.44352039 0.29718634 0.51569132 0.67375436 0.50396234 0.60493493 0.45245840 0.33438530 0.10588534 0.66977089 0.21662514 0.22278135 0.48698640 0.66185699 0.24039181 0.32592853 0.69780465 0.31977760 0.55546974 0.14933764 0.53572669 0.67014767 0.35046058 0.57266267 0.80107505 0.33271330 0.83468298 0.41538866 0.48226657 0.68043915 0.32714584 0.60587519 0.67290478 0.54006099 0.32029776 0.82153520 0.48788763 position of ions in cartesian coordinates (Angst): 4.70714260 2.16349710 4.87868780 5.54237800 4.56848520 4.00692920 3.32405410 3.56126860 6.72674830 3.64771020 5.88650100 5.42397970 3.34126130 2.21099920 5.77828950 6.01059700 3.06029050 4.43520390 2.97186340 5.15691320 6.73754360 5.03962340 6.04934930 4.52458400 3.34385300 1.05885340 6.69770890 2.16625140 2.22781350 4.86986400 6.61856990 2.40391810 3.25928530 6.97804650 3.19777600 5.55469740 1.49337640 5.35726690 6.70147670 3.50460580 5.72662670 8.01075050 3.32713300 8.34682980 4.15388660 4.82266570 6.80439150 3.27145840 6.05875190 6.72904780 5.40060990 3.20297760 8.21535200 4.87887630 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4066 (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) : 0.3759115E+03 (-0.1428053E+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 = 1101.48436389 -Hartree energ DENC = -2892.45562774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21127643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00844182 eigenvalues EBANDS = -266.06178440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.91148800 eV energy without entropy = 375.90304618 energy(sigma->0) = 375.90867406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3721474E+03 (-0.3583990E+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 = 1101.48436389 -Hartree energ DENC = -2892.45562774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21127643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00570320 eigenvalues EBANDS = -638.20639824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76413553 eV energy without entropy = 3.75843234 energy(sigma->0) = 3.76223447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1004430E+03 (-0.1001077E+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 = 1101.48436389 -Hartree energ DENC = -2892.45562774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21127643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01479397 eigenvalues EBANDS = -738.65853037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67890583 eV energy without entropy = -96.69369980 energy(sigma->0) = -96.68383715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4398282E+01 (-0.4388130E+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 = 1101.48436389 -Hartree energ DENC = -2892.45562774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21127643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01861485 eigenvalues EBANDS = -743.06063354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.07718812 eV energy without entropy = -101.09580297 energy(sigma->0) = -101.08339307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8567036E-01 (-0.8563330E-01) number of electron 49.9999953 magnetization augmentation part 2.6968795 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27717E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -2892.45562774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21127643 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01828335 eigenvalues EBANDS = -743.14597240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16285848 eV energy without entropy = -101.18114183 energy(sigma->0) = -101.16895293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8630412E+01 (-0.3074961E+01) number of electron 49.9999961 magnetization augmentation part 2.1291305 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 1.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -2994.25025861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.01028535 PAW double counting = 3155.37225910 -3093.75818240 entropy T*S EENTRO = 0.01956639 eigenvalues EBANDS = -638.04563107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.53244614 eV energy without entropy = -92.55201253 energy(sigma->0) = -92.53896827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8700678E+00 (-0.1693711E+00) number of electron 49.9999961 magnetization augmentation part 2.0423892 magnetization Broyden mixing: rms(total) = 0.48074E+00 rms(broyden)= 0.48068E+00 rms(prec ) = 0.58541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1111 1.4414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3020.83199564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17979975 PAW double counting = 4873.72493284 -4812.23659162 entropy T*S EENTRO = 0.01756867 eigenvalues EBANDS = -612.63560737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66237829 eV energy without entropy = -91.67994696 energy(sigma->0) = -91.66823451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3791120E+00 (-0.5568734E-01) number of electron 49.9999961 magnetization augmentation part 2.0619143 magnetization Broyden mixing: rms(total) = 0.16377E+00 rms(broyden)= 0.16376E+00 rms(prec ) = 0.22365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.1900 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3036.62682226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47649874 PAW double counting = 5640.42532098 -5578.94655491 entropy T*S EENTRO = 0.01607037 eigenvalues EBANDS = -597.74729426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28326627 eV energy without entropy = -91.29933664 energy(sigma->0) = -91.28862306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8431777E-01 (-0.1298242E-01) number of electron 49.9999960 magnetization augmentation part 2.0637654 magnetization Broyden mixing: rms(total) = 0.42953E-01 rms(broyden)= 0.42929E-01 rms(prec ) = 0.86845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 2.4501 1.0938 1.0938 1.6982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3052.55618420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47620231 PAW double counting = 5942.50931383 -5881.08436466 entropy T*S EENTRO = 0.01601926 eigenvalues EBANDS = -582.67945011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19894850 eV energy without entropy = -91.21496776 energy(sigma->0) = -91.20428825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9504023E-02 (-0.4483740E-02) number of electron 49.9999961 magnetization augmentation part 2.0535008 magnetization Broyden mixing: rms(total) = 0.30215E-01 rms(broyden)= 0.30203E-01 rms(prec ) = 0.53679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 2.5324 2.5324 0.9653 1.1751 1.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3062.62036865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86919980 PAW double counting = 5956.08480082 -5894.67385681 entropy T*S EENTRO = 0.01643460 eigenvalues EBANDS = -572.98516931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18944448 eV energy without entropy = -91.20587908 energy(sigma->0) = -91.19492268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5249635E-02 (-0.1550697E-02) number of electron 49.9999960 magnetization augmentation part 2.0620278 magnetization Broyden mixing: rms(total) = 0.18169E-01 rms(broyden)= 0.18159E-01 rms(prec ) = 0.32256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 2.7036 2.1122 1.6558 0.9524 1.1538 1.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3064.00520730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76393969 PAW double counting = 5862.67595400 -5801.21319787 entropy T*S EENTRO = 0.01641222 eigenvalues EBANDS = -571.55210993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19469411 eV energy without entropy = -91.21110633 energy(sigma->0) = -91.20016485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2095583E-02 (-0.2528604E-03) number of electron 49.9999961 magnetization augmentation part 2.0608551 magnetization Broyden mixing: rms(total) = 0.10933E-01 rms(broyden)= 0.10932E-01 rms(prec ) = 0.20308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7914 3.6501 2.5320 2.0454 1.1535 1.1535 0.9525 1.0532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3066.69346313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86845941 PAW double counting = 5889.82004379 -5828.36108648 entropy T*S EENTRO = 0.01635166 eigenvalues EBANDS = -568.96661003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19678970 eV energy without entropy = -91.21314135 energy(sigma->0) = -91.20224025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4242091E-02 (-0.2817295E-03) number of electron 49.9999961 magnetization augmentation part 2.0574866 magnetization Broyden mixing: rms(total) = 0.59097E-02 rms(broyden)= 0.59035E-02 rms(prec ) = 0.10194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 3.8109 2.4325 2.2078 0.9445 1.1185 1.1185 1.0576 1.0576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3068.86168719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90488437 PAW double counting = 5894.83478499 -5833.37563412 entropy T*S EENTRO = 0.01632147 eigenvalues EBANDS = -566.83921639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20103179 eV energy without entropy = -91.21735326 energy(sigma->0) = -91.20647228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2039666E-02 (-0.5342597E-04) number of electron 49.9999961 magnetization augmentation part 2.0588938 magnetization Broyden mixing: rms(total) = 0.31864E-02 rms(broyden)= 0.31848E-02 rms(prec ) = 0.64608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 5.5088 2.6694 2.3955 1.4742 0.9351 1.1394 1.1394 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3068.99350140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89571999 PAW double counting = 5892.00784472 -5830.54607481 entropy T*S EENTRO = 0.01636909 eigenvalues EBANDS = -566.70294413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20307145 eV energy without entropy = -91.21944054 energy(sigma->0) = -91.20852782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2973629E-02 (-0.5216543E-04) number of electron 49.9999961 magnetization augmentation part 2.0581642 magnetization Broyden mixing: rms(total) = 0.30328E-02 rms(broyden)= 0.30313E-02 rms(prec ) = 0.44489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8780 5.8906 2.7197 2.3536 1.7651 0.9339 0.9339 1.0890 1.0890 1.0026 1.0026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.47485031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90246713 PAW double counting = 5897.07144557 -5835.61398952 entropy T*S EENTRO = 0.01639288 eigenvalues EBANDS = -566.22702592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20604508 eV energy without entropy = -91.22243796 energy(sigma->0) = -91.21150938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6067036E-03 (-0.6036714E-05) number of electron 49.9999961 magnetization augmentation part 2.0583676 magnetization Broyden mixing: rms(total) = 0.14216E-02 rms(broyden)= 0.14213E-02 rms(prec ) = 0.25673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 6.5761 2.9748 2.4965 1.9383 1.1506 1.1506 1.1352 1.1352 0.9248 1.0294 1.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.43982595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89712865 PAW double counting = 5894.45279708 -5832.99407217 entropy T*S EENTRO = 0.01635767 eigenvalues EBANDS = -566.25855215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20665179 eV energy without entropy = -91.22300945 energy(sigma->0) = -91.21210434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.9770514E-03 (-0.2019760E-04) number of electron 49.9999961 magnetization augmentation part 2.0586420 magnetization Broyden mixing: rms(total) = 0.17372E-02 rms(broyden)= 0.17356E-02 rms(prec ) = 0.23220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9950 7.0902 3.4602 2.5635 2.1560 1.4994 1.0546 1.0546 1.1140 1.1140 0.9190 0.9572 0.9572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.36661603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89161725 PAW double counting = 5893.44610521 -5831.98648351 entropy T*S EENTRO = 0.01631324 eigenvalues EBANDS = -566.32808007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20762884 eV energy without entropy = -91.22394207 energy(sigma->0) = -91.21306658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1958845E-03 (-0.2222634E-05) number of electron 49.9999961 magnetization augmentation part 2.0586408 magnetization Broyden mixing: rms(total) = 0.11127E-02 rms(broyden)= 0.11126E-02 rms(prec ) = 0.14083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9986 7.2762 3.6586 2.4533 2.4533 1.7239 1.0961 1.0961 1.0957 1.0957 1.0934 1.0934 0.9229 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.33880675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88985494 PAW double counting = 5892.56434059 -5831.10465917 entropy T*S EENTRO = 0.01633456 eigenvalues EBANDS = -566.35440397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20782472 eV energy without entropy = -91.22415928 energy(sigma->0) = -91.21326958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.1229337E-03 (-0.3236760E-05) number of electron 49.9999961 magnetization augmentation part 2.0585356 magnetization Broyden mixing: rms(total) = 0.36583E-03 rms(broyden)= 0.36424E-03 rms(prec ) = 0.49877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 7.4918 4.2965 2.5608 2.5262 1.8295 1.1101 1.1101 1.1307 1.1307 1.0435 1.0435 1.0561 0.9924 0.9018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.32712016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88982732 PAW double counting = 5892.88078456 -5831.42099303 entropy T*S EENTRO = 0.01634392 eigenvalues EBANDS = -566.36630536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20794766 eV energy without entropy = -91.22429158 energy(sigma->0) = -91.21339563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3991416E-04 (-0.4045055E-06) number of electron 49.9999961 magnetization augmentation part 2.0584814 magnetization Broyden mixing: rms(total) = 0.33177E-03 rms(broyden)= 0.33168E-03 rms(prec ) = 0.43015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0371 7.7317 4.6368 2.7223 2.5488 1.9662 1.1021 1.1021 1.5453 1.0892 1.0892 1.0945 1.0945 0.9104 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.33626558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89065654 PAW double counting = 5893.35631185 -5831.89682949 entropy T*S EENTRO = 0.01634697 eigenvalues EBANDS = -566.35772295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20798757 eV energy without entropy = -91.22433454 energy(sigma->0) = -91.21343656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.2358800E-04 (-0.2750630E-06) number of electron 49.9999961 magnetization augmentation part 2.0584313 magnetization Broyden mixing: rms(total) = 0.29665E-03 rms(broyden)= 0.29661E-03 rms(prec ) = 0.37496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0654 7.9262 4.9078 2.9228 2.4295 2.4295 1.7792 1.1379 1.1379 1.1526 1.1526 1.1165 1.1165 1.0041 1.0041 0.9143 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.34630714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89128880 PAW double counting = 5893.36639565 -5831.90715711 entropy T*S EENTRO = 0.01634629 eigenvalues EBANDS = -566.34809273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20801116 eV energy without entropy = -91.22435744 energy(sigma->0) = -91.21345992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.7479905E-05 (-0.1939283E-06) number of electron 49.9999961 magnetization augmentation part 2.0584313 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1101.48436389 -Hartree energ DENC = -3069.34543941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89124042 PAW double counting = 5893.16015707 -5831.70091699 entropy T*S EENTRO = 0.01634011 eigenvalues EBANDS = -566.34891493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20801864 eV energy without entropy = -91.22435875 energy(sigma->0) = -91.21346534 -------------------------------------------------------------------------------------------------------- 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 -79.7091 2 -79.6986 3 -79.7176 4 -79.6832 5 -93.1271 6 -93.0967 7 -93.1219 8 -93.2315 9 -39.7265 10 -39.7344 11 -39.7049 12 -39.6562 13 -39.6255 14 -39.6069 15 -40.3935 16 -39.7739 17 -39.6770 18 -40.4175 E-fermi : -5.7543 XC(G=0): -2.5844 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3315 2.00000 2 -23.8054 2.00000 3 -23.7707 2.00000 4 -23.2248 2.00000 5 -14.2555 2.00000 6 -13.0458 2.00000 7 -12.9949 2.00000 8 -11.0142 2.00000 9 -10.3633 2.00000 10 -9.7621 2.00000 11 -9.5526 2.00000 12 -9.2726 2.00000 13 -9.1601 2.00000 14 -8.9173 2.00000 15 -8.6766 2.00000 16 -8.4640 2.00000 17 -8.1061 2.00000 18 -7.6932 2.00000 19 -7.5842 2.00000 20 -7.1300 2.00000 21 -6.9314 2.00000 22 -6.7694 2.00000 23 -6.2506 2.00251 24 -6.1686 2.01261 25 -5.9143 1.98025 26 0.1876 0.00000 27 0.3928 0.00000 28 0.4734 0.00000 29 0.6062 0.00000 30 0.7611 0.00000 31 1.2965 0.00000 32 1.4075 0.00000 33 1.4753 0.00000 34 1.5276 0.00000 35 1.7554 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3319 2.00000 2 -23.8059 2.00000 3 -23.7712 2.00000 4 -23.2253 2.00000 5 -14.2557 2.00000 6 -13.0460 2.00000 7 -12.9954 2.00000 8 -11.0148 2.00000 9 -10.3619 2.00000 10 -9.7636 2.00000 11 -9.5530 2.00000 12 -9.2734 2.00000 13 -9.1610 2.00000 14 -8.9174 2.00000 15 -8.6767 2.00000 16 -8.4646 2.00000 17 -8.1065 2.00000 18 -7.6942 2.00000 19 -7.5851 2.00000 20 -7.1313 2.00000 21 -6.9325 2.00000 22 -6.7706 2.00000 23 -6.2493 2.00259 24 -6.1661 2.01315 25 -5.9217 1.99784 26 0.3139 0.00000 27 0.3728 0.00000 28 0.5557 0.00000 29 0.6539 0.00000 30 0.7440 0.00000 31 0.9338 0.00000 32 1.3771 0.00000 33 1.4309 0.00000 34 1.6934 0.00000 35 1.7435 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2080186377 eV energy without entropy= -91.2243587496 energy(sigma->0) = -91.21346534 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.976 0.005 4.218 2 1.237 2.975 0.005 4.217 3 1.237 2.974 0.005 4.217 4 1.236 2.965 0.005 4.206 5 0.675 0.963 0.307 1.945 6 0.673 0.965 0.310 1.948 7 0.672 0.958 0.308 1.938 8 0.671 0.942 0.293 1.906 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.150 0.001 0.000 0.150 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 158.451 User time (sec): 157.743 System time (sec): 0.708 Elapsed time (sec): 158.537 Maximum memory used (kb): 888140. Average memory used (kb): N/A Minor page faults: 142431 Major page faults: 0 Voluntary context switches: 2501