vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:10:31 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 0.463 0.259 0.479- 6 1.64 5 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.65 3 0.322 0.370 0.682- 5 1.64 7 1.65 4 0.271 0.634 0.623- 18 0.97 7 1.65 5 0.327 0.249 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.120 0.644- 5 1.49 10 0.209 0.259 0.482- 5 1.49 11 0.663 0.251 0.327- 6 1.48 12 0.683 0.371 0.542- 6 1.49 13 0.107 0.494 0.748- 7 1.49 14 0.322 0.546 0.861- 7 1.49 15 0.406 0.681 0.307- 8 1.49 16 0.649 0.706 0.280- 8 1.49 17 0.553 0.687 0.502- 8 1.50 18 0.358 0.676 0.615- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.462828870 0.259293600 0.479464480 0.555160610 0.477739680 0.349687620 0.321909720 0.370237140 0.682087280 0.271446490 0.633645970 0.623350170 0.327230260 0.249425240 0.571197260 0.595806960 0.338362740 0.426167730 0.253986740 0.511546190 0.732958930 0.540040500 0.641317960 0.358931590 0.331479820 0.120073640 0.644208750 0.208712340 0.258630100 0.481504850 0.663224250 0.251234970 0.326911820 0.682828160 0.371373560 0.542458490 0.107186880 0.494182000 0.747556050 0.321631560 0.546154220 0.860965400 0.406484040 0.680605550 0.306999680 0.648831540 0.706168990 0.280167020 0.552860310 0.686714720 0.501501430 0.358436820 0.675811460 0.614939310 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) 0.46282887 0.25929360 0.47946448 0.55516061 0.47773968 0.34968762 0.32190972 0.37023714 0.68208728 0.27144649 0.63364597 0.62335017 0.32723026 0.24942524 0.57119726 0.59580696 0.33836274 0.42616773 0.25398674 0.51154619 0.73295893 0.54004050 0.64131796 0.35893159 0.33147982 0.12007364 0.64420875 0.20871234 0.25863010 0.48150485 0.66322425 0.25123497 0.32691182 0.68282816 0.37137356 0.54245849 0.10718688 0.49418200 0.74755605 0.32163156 0.54615422 0.86096540 0.40648404 0.68060555 0.30699968 0.64883154 0.70616899 0.28016702 0.55286031 0.68671472 0.50150143 0.35843682 0.67581146 0.61493931 position of ions in cartesian coordinates (Angst): 4.62828870 2.59293600 4.79464480 5.55160610 4.77739680 3.49687620 3.21909720 3.70237140 6.82087280 2.71446490 6.33645970 6.23350170 3.27230260 2.49425240 5.71197260 5.95806960 3.38362740 4.26167730 2.53986740 5.11546190 7.32958930 5.40040500 6.41317960 3.58931590 3.31479820 1.20073640 6.44208750 2.08712340 2.58630100 4.81504850 6.63224250 2.51234970 3.26911820 6.82828160 3.71373560 5.42458490 1.07186880 4.94182000 7.47556050 3.21631560 5.46154220 8.60965400 4.06484040 6.80605550 3.06999680 6.48831540 7.06168990 2.80167020 5.52860310 6.86714720 5.01501430 3.58436820 6.75811460 6.14939310 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1340 Maximum index for augmentation-charges 4060 (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) : 0.3658404E+03 (-0.1430078E+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 = 837.47602807 -Hartree energ DENC = -2631.65380092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86237997 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00163400 eigenvalues EBANDS = -272.57069242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.84036669 eV energy without entropy = 365.83873269 energy(sigma->0) = 365.83982202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625372E+03 (-0.3493270E+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 = 837.47602807 -Hartree energ DENC = -2631.65380092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86237997 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00254736 eigenvalues EBANDS = -635.10882516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30314730 eV energy without entropy = 3.30059994 energy(sigma->0) = 3.30229818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9880931E+02 (-0.9846296E+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 = 837.47602807 -Hartree energ DENC = -2631.65380092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86237997 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02114142 eigenvalues EBANDS = -733.93673367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.50616715 eV energy without entropy = -95.52730857 energy(sigma->0) = -95.51321429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4743273E+01 (-0.4731040E+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 = 837.47602807 -Hartree energ DENC = -2631.65380092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86237997 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03100479 eigenvalues EBANDS = -738.68986988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24943998 eV energy without entropy = -100.28044477 energy(sigma->0) = -100.25977491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9332592E-01 (-0.9328187E-01) number of electron 50.0000096 magnetization augmentation part 2.6725896 magnetization Broyden mixing: rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01 rms(prec ) = 0.27342E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2631.65380092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86237997 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03059383 eigenvalues EBANDS = -738.78278484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34276590 eV energy without entropy = -100.37335973 energy(sigma->0) = -100.35296385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8640528E+01 (-0.3101308E+01) number of electron 50.0000081 magnetization augmentation part 2.1096081 magnetization Broyden mixing: rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2734.78098913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63826598 PAW double counting = 3107.87510124 -3046.29181910 entropy T*S EENTRO = 0.02156871 eigenvalues EBANDS = -632.27554478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70223781 eV energy without entropy = -91.72380653 energy(sigma->0) = -91.70942738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8092597E+00 (-0.1834923E+00) number of electron 50.0000079 magnetization augmentation part 2.0225229 magnetization Broyden mixing: rms(total) = 0.48434E+00 rms(broyden)= 0.48427E+00 rms(prec ) = 0.58978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.1411 1.3825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2760.95461860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73084153 PAW double counting = 4738.05302250 -4676.58038705 entropy T*S EENTRO = 0.01984673 eigenvalues EBANDS = -607.27286250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89297814 eV energy without entropy = -90.91282487 energy(sigma->0) = -90.89959372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3778353E+00 (-0.5530297E-01) number of electron 50.0000079 magnetization augmentation part 2.0457274 magnetization Broyden mixing: rms(total) = 0.16820E+00 rms(broyden)= 0.16819E+00 rms(prec ) = 0.22777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2061 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2775.81946701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96759365 PAW double counting = 5452.97451790 -5391.50344741 entropy T*S EENTRO = 0.01886488 eigenvalues EBANDS = -593.26438416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51514288 eV energy without entropy = -90.53400776 energy(sigma->0) = -90.52143117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8381873E-01 (-0.1347547E-01) number of electron 50.0000079 magnetization augmentation part 2.0489871 magnetization Broyden mixing: rms(total) = 0.42440E-01 rms(broyden)= 0.42417E-01 rms(prec ) = 0.83767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.3894 1.1075 1.1075 1.5301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2791.74428998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00150337 PAW double counting = 5765.45686734 -5704.04163072 entropy T*S EENTRO = 0.01833105 eigenvalues EBANDS = -578.23328447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43132415 eV energy without entropy = -90.44965520 energy(sigma->0) = -90.43743450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4679677E-02 (-0.4672234E-02) number of electron 50.0000079 magnetization augmentation part 2.0378686 magnetization Broyden mixing: rms(total) = 0.31966E-01 rms(broyden)= 0.31952E-01 rms(prec ) = 0.53529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 2.2891 2.2891 0.9140 1.1203 1.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2800.54016204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37594122 PAW double counting = 5802.96927805 -5741.56838547 entropy T*S EENTRO = 0.01802377 eigenvalues EBANDS = -569.79251928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42664447 eV energy without entropy = -90.44466825 energy(sigma->0) = -90.43265240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3879527E-02 (-0.6866746E-03) number of electron 50.0000079 magnetization augmentation part 2.0405001 magnetization Broyden mixing: rms(total) = 0.13161E-01 rms(broyden)= 0.13159E-01 rms(prec ) = 0.31449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 2.6773 1.9483 1.0253 1.1873 1.2351 1.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2801.26887967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31469463 PAW double counting = 5748.60018832 -5687.16553466 entropy T*S EENTRO = 0.01771739 eigenvalues EBANDS = -569.03988928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43052400 eV energy without entropy = -90.44824139 energy(sigma->0) = -90.43642980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3637655E-02 (-0.7303058E-03) number of electron 50.0000079 magnetization augmentation part 2.0452424 magnetization Broyden mixing: rms(total) = 0.13603E-01 rms(broyden)= 0.13592E-01 rms(prec ) = 0.23417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5117 2.6070 2.6070 0.9552 1.1235 1.1235 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2803.63390817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38418334 PAW double counting = 5747.17613182 -5685.72847126 entropy T*S EENTRO = 0.01734111 eigenvalues EBANDS = -566.76061777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43416165 eV energy without entropy = -90.45150277 energy(sigma->0) = -90.43994203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2469752E-02 (-0.1806621E-03) number of electron 50.0000079 magnetization augmentation part 2.0432557 magnetization Broyden mixing: rms(total) = 0.74897E-02 rms(broyden)= 0.74879E-02 rms(prec ) = 0.14522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6400 3.2828 2.5901 1.9728 0.9256 1.0854 1.0854 1.0890 1.0890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2804.54996952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37746312 PAW double counting = 5730.85308629 -5669.40477127 entropy T*S EENTRO = 0.01736847 eigenvalues EBANDS = -565.84098776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43663141 eV energy without entropy = -90.45399988 energy(sigma->0) = -90.44242090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3053673E-02 (-0.1346417E-03) number of electron 50.0000079 magnetization augmentation part 2.0419831 magnetization Broyden mixing: rms(total) = 0.63858E-02 rms(broyden)= 0.63828E-02 rms(prec ) = 0.96697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7086 4.3876 2.4130 2.4130 1.1417 1.1417 1.0587 0.8968 0.9627 0.9627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2805.94391169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41059632 PAW double counting = 5739.38474266 -5677.93682855 entropy T*S EENTRO = 0.01724495 eigenvalues EBANDS = -564.48270803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43968508 eV energy without entropy = -90.45693003 energy(sigma->0) = -90.44543340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1852530E-02 (-0.3493993E-04) number of electron 50.0000079 magnetization augmentation part 2.0409523 magnetization Broyden mixing: rms(total) = 0.51170E-02 rms(broyden)= 0.51159E-02 rms(prec ) = 0.73527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7619 5.0804 2.6139 2.4040 1.0680 1.0680 1.3887 1.0737 1.0737 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.48723920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42684619 PAW double counting = 5744.61382616 -5683.16887255 entropy T*S EENTRO = 0.01714394 eigenvalues EBANDS = -563.95442141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44153761 eV energy without entropy = -90.45868155 energy(sigma->0) = -90.44725226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1456122E-02 (-0.9576513E-04) number of electron 50.0000079 magnetization augmentation part 2.0431467 magnetization Broyden mixing: rms(total) = 0.36383E-02 rms(broyden)= 0.36331E-02 rms(prec ) = 0.50481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8733 6.0838 2.9812 2.5606 1.8523 1.0161 1.0161 1.1273 1.1273 1.0218 0.9494 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.38806919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41028606 PAW double counting = 5738.42340806 -5676.97366912 entropy T*S EENTRO = 0.01709456 eigenvalues EBANDS = -564.04322337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44299373 eV energy without entropy = -90.46008829 energy(sigma->0) = -90.44869192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7453330E-03 (-0.1272919E-04) number of electron 50.0000079 magnetization augmentation part 2.0431479 magnetization Broyden mixing: rms(total) = 0.30703E-02 rms(broyden)= 0.30701E-02 rms(prec ) = 0.38470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8821 6.5176 3.1021 2.4582 2.2344 1.0389 1.0389 1.1464 1.1464 1.0455 0.9811 0.9811 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.43462515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40881773 PAW double counting = 5739.79266945 -5678.34324535 entropy T*S EENTRO = 0.01712013 eigenvalues EBANDS = -563.99565514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44373906 eV energy without entropy = -90.46085919 energy(sigma->0) = -90.44944577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3000974E-03 (-0.1225745E-04) number of electron 50.0000079 magnetization augmentation part 2.0428424 magnetization Broyden mixing: rms(total) = 0.10586E-02 rms(broyden)= 0.10566E-02 rms(prec ) = 0.13991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 6.9860 3.5658 2.4573 2.4573 1.6718 1.0561 1.0561 1.1412 1.1412 0.9845 0.9845 0.8764 0.8764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.40136645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40621474 PAW double counting = 5740.84867733 -5679.39892407 entropy T*S EENTRO = 0.01712247 eigenvalues EBANDS = -564.02694245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44403916 eV energy without entropy = -90.46116163 energy(sigma->0) = -90.44974665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1425142E-03 (-0.3950073E-05) number of electron 50.0000079 magnetization augmentation part 2.0423392 magnetization Broyden mixing: rms(total) = 0.82864E-03 rms(broyden)= 0.82786E-03 rms(prec ) = 0.10208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9336 7.1925 4.0133 2.6641 2.1855 1.8824 1.0428 1.0428 1.1273 1.1273 1.0854 1.0854 0.9723 0.8501 0.7993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.43935278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40914724 PAW double counting = 5743.12059489 -5681.67166574 entropy T*S EENTRO = 0.01711400 eigenvalues EBANDS = -563.99119855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44418168 eV energy without entropy = -90.46129568 energy(sigma->0) = -90.44988634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3319986E-04 (-0.3109419E-06) number of electron 50.0000079 magnetization augmentation part 2.0422949 magnetization Broyden mixing: rms(total) = 0.89818E-03 rms(broyden)= 0.89811E-03 rms(prec ) = 0.11060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9920 7.6752 4.2107 2.4529 2.4529 2.3952 1.5397 1.0652 1.0652 1.1272 1.1272 1.0747 1.0747 0.9223 0.8487 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.44590125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40967323 PAW double counting = 5742.99588322 -5681.54714379 entropy T*S EENTRO = 0.01712392 eigenvalues EBANDS = -563.98502947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44421488 eV energy without entropy = -90.46133880 energy(sigma->0) = -90.44992285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3830211E-04 (-0.8359614E-06) number of electron 50.0000079 magnetization augmentation part 2.0423388 magnetization Broyden mixing: rms(total) = 0.45668E-03 rms(broyden)= 0.45655E-03 rms(prec ) = 0.58260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 7.6882 4.3896 2.8164 2.8164 2.1358 1.5706 1.0572 1.0572 1.0561 1.0561 1.0849 1.0849 0.9214 0.8108 0.8108 0.6934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.42600730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40886563 PAW double counting = 5741.50753166 -5680.05872623 entropy T*S EENTRO = 0.01712310 eigenvalues EBANDS = -564.00421929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44425318 eV energy without entropy = -90.46137627 energy(sigma->0) = -90.44996088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5444270E-05 (-0.7288394E-06) number of electron 50.0000079 magnetization augmentation part 2.0423388 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.47602807 -Hartree energ DENC = -2806.41664472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40831152 PAW double counting = 5741.29426904 -5679.84527646 entropy T*S EENTRO = 0.01711596 eigenvalues EBANDS = -564.01321323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44425862 eV energy without entropy = -90.46137459 energy(sigma->0) = -90.44996394 -------------------------------------------------------------------------------------------------------- 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 -79.7050 2 -79.7164 3 -79.6492 4 -79.6261 5 -93.1101 6 -93.1122 7 -92.9621 8 -92.8799 9 -39.6497 10 -39.6383 11 -39.6677 12 -39.6443 13 -39.6192 14 -39.5887 15 -39.8167 16 -39.8003 17 -39.9301 18 -43.9219 E-fermi : -5.8193 XC(G=0): -2.6582 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2121 2.00000 2 -24.0268 2.00000 3 -23.6802 2.00000 4 -23.3529 2.00000 5 -14.1233 2.00000 6 -13.3872 2.00000 7 -12.6558 2.00000 8 -11.6140 2.00000 9 -10.5970 2.00000 10 -9.7247 2.00000 11 -9.4664 2.00000 12 -9.2614 2.00000 13 -9.0521 2.00000 14 -8.6170 2.00000 15 -8.4611 2.00000 16 -8.2212 2.00000 17 -7.9232 2.00000 18 -7.7463 2.00000 19 -7.1590 2.00000 20 -6.8721 2.00000 21 -6.7353 2.00000 22 -6.5602 2.00000 23 -6.3508 2.00111 24 -6.2145 2.01726 25 -5.9799 1.98148 26 -0.0209 0.00000 27 0.0393 0.00000 28 0.5467 0.00000 29 0.6718 0.00000 30 0.7146 0.00000 31 1.0850 0.00000 32 1.3817 0.00000 33 1.4998 0.00000 34 1.6336 0.00000 35 1.6493 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2127 2.00000 2 -24.0274 2.00000 3 -23.6806 2.00000 4 -23.3533 2.00000 5 -14.1235 2.00000 6 -13.3875 2.00000 7 -12.6564 2.00000 8 -11.6143 2.00000 9 -10.5965 2.00000 10 -9.7246 2.00000 11 -9.4690 2.00000 12 -9.2617 2.00000 13 -9.0519 2.00000 14 -8.6174 2.00000 15 -8.4611 2.00000 16 -8.2208 2.00000 17 -7.9243 2.00000 18 -7.7471 2.00000 19 -7.1612 2.00000 20 -6.8738 2.00000 21 -6.7358 2.00000 22 -6.5613 2.00000 23 -6.3537 2.00104 24 -6.2084 2.01900 25 -5.9858 1.99566 26 0.0287 0.00000 27 0.1125 0.00000 28 0.5809 0.00000 29 0.6788 0.00000 30 0.7768 0.00000 31 0.9410 0.00000 32 1.2294 0.00000 33 1.4299 0.00000 34 1.6514 0.00000 35 1.6892 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.267E+02 0.161E+03 0.554E+02 0.270E+02 -.175E+03 -.630E+02 -.395E+00 0.138E+02 0.759E+01 -.362E-03 -.852E-03 0.336E-03 -.512E+02 -.343E+02 0.143E+03 0.463E+02 0.289E+02 -.160E+03 0.488E+01 0.543E+01 0.172E+02 0.657E-03 0.310E-03 -.834E-03 0.138E+02 0.621E+02 -.141E+03 -.188E+01 -.656E+02 0.153E+03 -.120E+02 0.351E+01 -.123E+02 -.195E-03 -.412E-03 0.258E-03 0.101E+03 -.160E+03 0.329E+02 -.134E+03 0.167E+03 -.509E+02 0.329E+02 -.680E+01 0.179E+02 -.166E-02 0.990E-03 -.176E-03 0.105E+03 0.136E+03 0.193E+01 -.108E+03 -.138E+03 -.214E+01 0.294E+01 0.234E+01 0.187E+00 -.553E-03 -.584E-03 0.299E-03 -.156E+03 0.666E+02 0.160E+02 0.160E+03 -.674E+02 -.153E+02 -.363E+01 0.896E+00 -.653E+00 0.684E-03 -.347E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4442586224 eV energy without entropy= -90.4613745858 energy(sigma->0) = -90.44996394 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.234 2.975 0.005 4.214 3 1.236 2.974 0.005 4.215 4 1.246 2.946 0.011 4.202 5 0.671 0.957 0.309 1.937 6 0.671 0.960 0.311 1.941 7 0.675 0.962 0.300 1.938 8 0.687 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.022 User time (sec): 158.194 System time (sec): 0.828 Elapsed time (sec): 159.218 Maximum memory used (kb): 895316. Average memory used (kb): N/A Minor page faults: 176153 Major page faults: 0 Voluntary context switches: 2790