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 06:23:15 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 0.472 0.226 0.493- 6 1.64 5 1.64 2 0.592 0.457 0.416- 8 1.64 6 1.65 3 0.313 0.349 0.677- 5 1.65 7 1.65 4 0.375 0.569 0.536- 7 1.64 8 1.65 5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.331 0.096 0.661- 5 1.49 10 0.219 0.218 0.478- 5 1.49 11 0.664 0.231 0.328- 6 1.49 12 0.710 0.287 0.564- 6 1.49 13 0.157 0.553 0.660- 7 1.49 14 0.366 0.568 0.792- 7 1.49 15 0.312 0.906 0.473- 18 0.75 16 0.471 0.656 0.318- 8 1.49 17 0.602 0.687 0.528- 8 1.49 18 0.271 0.845 0.460- 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) 0.471842320 0.225826140 0.493074810 0.592384250 0.457148010 0.416054610 0.313334470 0.348615860 0.677079000 0.375132260 0.569472600 0.535574320 0.330305360 0.218897780 0.576599930 0.613213040 0.297517020 0.450970760 0.300284310 0.513051420 0.670327060 0.512309770 0.596770430 0.448921270 0.331392120 0.096498870 0.660753120 0.218797630 0.217774600 0.477653760 0.663520180 0.230628830 0.327875980 0.709649950 0.286670180 0.564425380 0.157186850 0.552535690 0.659808430 0.365543780 0.568454430 0.792326120 0.311628240 0.905872030 0.473051650 0.471326490 0.655558340 0.318210770 0.601579090 0.686538260 0.528262980 0.270656140 0.844687380 0.460087790 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) 0.47184232 0.22582614 0.49307481 0.59238425 0.45714801 0.41605461 0.31333447 0.34861586 0.67707900 0.37513226 0.56947260 0.53557432 0.33030536 0.21889778 0.57659993 0.61321304 0.29751702 0.45097076 0.30028431 0.51305142 0.67032706 0.51230977 0.59677043 0.44892127 0.33139212 0.09649887 0.66075312 0.21879763 0.21777460 0.47765376 0.66352018 0.23062883 0.32787598 0.70964995 0.28667018 0.56442538 0.15718685 0.55253569 0.65980843 0.36554378 0.56845443 0.79232612 0.31162824 0.90587203 0.47305165 0.47132649 0.65555834 0.31821077 0.60157909 0.68653826 0.52826298 0.27065614 0.84468738 0.46008779 position of ions in cartesian coordinates (Angst): 4.71842320 2.25826140 4.93074810 5.92384250 4.57148010 4.16054610 3.13334470 3.48615860 6.77079000 3.75132260 5.69472600 5.35574320 3.30305360 2.18897780 5.76599930 6.13213040 2.97517020 4.50970760 3.00284310 5.13051420 6.70327060 5.12309770 5.96770430 4.48921270 3.31392120 0.96498870 6.60753120 2.18797630 2.17774600 4.77653760 6.63520180 2.30628830 3.27875980 7.09649950 2.86670180 5.64425380 1.57186850 5.52535690 6.59808430 3.65543780 5.68454430 7.92326120 3.11628240 9.05872030 4.73051650 4.71326490 6.55558340 3.18210770 6.01579090 6.86538260 5.28262980 2.70656140 8.44687380 4.60087790 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4056 (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) : 0.3732592E+03 (-0.1427741E+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 = 1064.68693258 -Hartree energ DENC = -2856.88578118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01391248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00731408 eigenvalues EBANDS = -267.28795536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.25924059 eV energy without entropy = 373.25192652 energy(sigma->0) = 373.25680257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3697558E+03 (-0.3573179E+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 = 1064.68693258 -Hartree energ DENC = -2856.88578118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01391248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00267146 eigenvalues EBANDS = -637.03911347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.50343986 eV energy without entropy = 3.50076840 energy(sigma->0) = 3.50254937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1002253E+03 (-0.9991298E+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 = 1064.68693258 -Hartree energ DENC = -2856.88578118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01391248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01462941 eigenvalues EBANDS = -737.27637052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72185925 eV energy without entropy = -96.73648865 energy(sigma->0) = -96.72673571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4506212E+01 (-0.4493311E+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 = 1064.68693258 -Hartree energ DENC = -2856.88578118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01391248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01701236 eigenvalues EBANDS = -741.78496503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22807079 eV energy without entropy = -101.24508316 energy(sigma->0) = -101.23374158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8806778E-01 (-0.8801433E-01) number of electron 49.9999901 magnetization augmentation part 2.7023936 magnetization Broyden mixing: rms(total) = 0.22646E+01 rms(broyden)= 0.22637E+01 rms(prec ) = 0.27687E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -2856.88578118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.01391248 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01670526 eigenvalues EBANDS = -741.87272570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31613857 eV energy without entropy = -101.33284383 energy(sigma->0) = -101.32170699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8670406E+01 (-0.3108756E+01) number of electron 49.9999919 magnetization augmentation part 2.1324377 magnetization Broyden mixing: rms(total) = 0.11844E+01 rms(broyden)= 0.11840E+01 rms(prec ) = 0.13166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 1.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -2958.82092763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.85372517 PAW double counting = 3147.06650498 -3085.45528462 entropy T*S EENTRO = 0.01890730 eigenvalues EBANDS = -636.63074183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64573286 eV energy without entropy = -92.66464015 energy(sigma->0) = -92.65203529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8573709E+00 (-0.1735676E+00) number of electron 49.9999921 magnetization augmentation part 2.0469594 magnetization Broyden mixing: rms(total) = 0.47874E+00 rms(broyden)= 0.47868E+00 rms(prec ) = 0.58218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1167 1.4356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -2985.01049299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.02278601 PAW double counting = 4842.30037059 -4780.81055815 entropy T*S EENTRO = 0.01626468 eigenvalues EBANDS = -611.62881590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78836199 eV energy without entropy = -91.80462667 energy(sigma->0) = -91.79378355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3740342E+00 (-0.5399507E-01) number of electron 49.9999920 magnetization augmentation part 2.0654817 magnetization Broyden mixing: rms(total) = 0.16192E+00 rms(broyden)= 0.16190E+00 rms(prec ) = 0.22039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1946 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3000.50745752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32408223 PAW double counting = 5603.87110576 -5542.39208667 entropy T*S EENTRO = 0.01436189 eigenvalues EBANDS = -597.04641723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41432775 eV energy without entropy = -91.42868965 energy(sigma->0) = -91.41911505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8020548E-01 (-0.1320849E-01) number of electron 49.9999920 magnetization augmentation part 2.0679050 magnetization Broyden mixing: rms(total) = 0.41876E-01 rms(broyden)= 0.41855E-01 rms(prec ) = 0.84012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5872 2.4484 1.0979 1.0979 1.7047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3016.12585717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32525722 PAW double counting = 5900.95854832 -5839.53153634 entropy T*S EENTRO = 0.01420404 eigenvalues EBANDS = -582.29682212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33412227 eV energy without entropy = -91.34832631 energy(sigma->0) = -91.33885695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7782267E-02 (-0.4558932E-02) number of electron 49.9999920 magnetization augmentation part 2.0571208 magnetization Broyden mixing: rms(total) = 0.30304E-01 rms(broyden)= 0.30292E-01 rms(prec ) = 0.52359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 2.5063 2.5063 0.9564 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3026.06004514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71858794 PAW double counting = 5913.03832455 -5851.62693652 entropy T*S EENTRO = 0.01454556 eigenvalues EBANDS = -572.73290017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32634000 eV energy without entropy = -91.34088557 energy(sigma->0) = -91.33118852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4954153E-02 (-0.1451703E-02) number of electron 49.9999920 magnetization augmentation part 2.0650086 magnetization Broyden mixing: rms(total) = 0.15292E-01 rms(broyden)= 0.15284E-01 rms(prec ) = 0.29687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 2.8251 1.9748 1.9748 0.9452 1.1538 1.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3027.04466250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61211793 PAW double counting = 5829.08753278 -5767.62720932 entropy T*S EENTRO = 0.01452250 eigenvalues EBANDS = -571.69567932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33129416 eV energy without entropy = -91.34581665 energy(sigma->0) = -91.33613499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2785914E-02 (-0.2779356E-03) number of electron 49.9999920 magnetization augmentation part 2.0651313 magnetization Broyden mixing: rms(total) = 0.11269E-01 rms(broyden)= 0.11268E-01 rms(prec ) = 0.19211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7973 3.6595 2.4992 2.1325 1.1625 1.1625 0.9448 1.0199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3029.95449130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71564241 PAW double counting = 5851.01648868 -5789.55532225 entropy T*S EENTRO = 0.01451120 eigenvalues EBANDS = -568.89299259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33408007 eV energy without entropy = -91.34859127 energy(sigma->0) = -91.33891714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3587157E-02 (-0.2365624E-03) number of electron 49.9999920 magnetization augmentation part 2.0615447 magnetization Broyden mixing: rms(total) = 0.49712E-02 rms(broyden)= 0.49652E-02 rms(prec ) = 0.90468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 4.1396 2.4396 2.2860 1.3808 0.9594 1.0840 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3031.80187887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74570744 PAW double counting = 5856.24458452 -5794.78708191 entropy T*S EENTRO = 0.01456858 eigenvalues EBANDS = -567.07565077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33766723 eV energy without entropy = -91.35223580 energy(sigma->0) = -91.34252342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3167623E-02 (-0.7649359E-04) number of electron 49.9999920 magnetization augmentation part 2.0629221 magnetization Broyden mixing: rms(total) = 0.28296E-02 rms(broyden)= 0.28272E-02 rms(prec ) = 0.50638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9461 5.6180 2.7047 2.3371 1.6884 0.9246 1.0423 1.0423 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.04712237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73319670 PAW double counting = 5855.24990343 -5793.78966905 entropy T*S EENTRO = 0.01460788 eigenvalues EBANDS = -566.82383522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34083485 eV energy without entropy = -91.35544273 energy(sigma->0) = -91.34570414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1298467E-02 (-0.1817910E-04) number of electron 49.9999920 magnetization augmentation part 2.0622482 magnetization Broyden mixing: rms(total) = 0.24944E-02 rms(broyden)= 0.24938E-02 rms(prec ) = 0.38314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8931 5.8636 2.7255 2.1713 1.9278 1.1329 1.1329 0.9440 0.9440 1.0444 1.0444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.31221126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74025800 PAW double counting = 5858.44792085 -5796.99058611 entropy T*S EENTRO = 0.01460899 eigenvalues EBANDS = -566.56420757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34213332 eV energy without entropy = -91.35674230 energy(sigma->0) = -91.34700298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9464956E-03 (-0.1588578E-04) number of electron 49.9999920 magnetization augmentation part 2.0626579 magnetization Broyden mixing: rms(total) = 0.10950E-02 rms(broyden)= 0.10931E-02 rms(prec ) = 0.20626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 6.7831 3.1950 2.5443 2.0127 1.2430 1.1668 1.1668 0.9322 0.9322 1.0265 1.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.21969732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73139506 PAW double counting = 5854.02236907 -5792.56306537 entropy T*S EENTRO = 0.01458038 eigenvalues EBANDS = -566.65074540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34307981 eV energy without entropy = -91.35766019 energy(sigma->0) = -91.34793994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.6055250E-03 (-0.5447314E-05) number of electron 49.9999920 magnetization augmentation part 2.0626936 magnetization Broyden mixing: rms(total) = 0.13047E-02 rms(broyden)= 0.13046E-02 rms(prec ) = 0.17302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 7.0387 3.4515 2.5660 2.0744 1.7911 1.0195 1.0195 1.1456 1.1456 0.9429 0.9429 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.22786368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73092423 PAW double counting = 5854.37287519 -5792.91376781 entropy T*S EENTRO = 0.01458286 eigenvalues EBANDS = -566.64251990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34368534 eV energy without entropy = -91.35826819 energy(sigma->0) = -91.34854629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2041942E-03 (-0.2658567E-05) number of electron 49.9999920 magnetization augmentation part 2.0626560 magnetization Broyden mixing: rms(total) = 0.61012E-03 rms(broyden)= 0.60972E-03 rms(prec ) = 0.80873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1121 7.4673 4.3202 2.6199 2.6199 1.8035 1.0621 1.0621 1.1656 1.1656 1.3117 0.9589 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.20327237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73002328 PAW double counting = 5853.64689049 -5792.18759621 entropy T*S EENTRO = 0.01459570 eigenvalues EBANDS = -566.66661420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34388953 eV energy without entropy = -91.35848523 energy(sigma->0) = -91.34875476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.1161138E-03 (-0.1960161E-05) number of electron 49.9999920 magnetization augmentation part 2.0625388 magnetization Broyden mixing: rms(total) = 0.45727E-03 rms(broyden)= 0.45699E-03 rms(prec ) = 0.57743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0692 7.7108 4.4628 2.6758 2.4663 1.7174 1.7174 1.0669 1.0669 1.1602 1.1602 0.9742 0.9742 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.19504701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72995097 PAW double counting = 5853.86929442 -5792.41020833 entropy T*S EENTRO = 0.01459920 eigenvalues EBANDS = -566.67467867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34400564 eV energy without entropy = -91.35860484 energy(sigma->0) = -91.34887204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1413314E-04 (-0.2547399E-06) number of electron 49.9999920 magnetization augmentation part 2.0625004 magnetization Broyden mixing: rms(total) = 0.30123E-03 rms(broyden)= 0.30119E-03 rms(prec ) = 0.38722E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0267 7.7317 4.6147 2.6035 2.6035 1.8579 1.1481 1.1481 1.3884 1.1253 1.1253 1.1156 1.1156 0.9268 0.9480 0.9480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.20586285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73058755 PAW double counting = 5854.30716717 -5792.84819234 entropy T*S EENTRO = 0.01459530 eigenvalues EBANDS = -566.66439839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34401978 eV energy without entropy = -91.35861508 energy(sigma->0) = -91.34888488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1273904E-04 (-0.3582314E-06) number of electron 49.9999920 magnetization augmentation part 2.0624784 magnetization Broyden mixing: rms(total) = 0.15882E-03 rms(broyden)= 0.15854E-03 rms(prec ) = 0.21069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0504 7.9055 4.8835 2.7667 2.6883 1.9788 1.1250 1.1250 1.4708 1.4708 1.3707 1.1941 1.1941 0.9353 0.9353 0.9029 0.8595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.20564732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73060831 PAW double counting = 5854.12177821 -5792.66281565 entropy T*S EENTRO = 0.01459070 eigenvalues EBANDS = -566.66463054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34403252 eV energy without entropy = -91.35862321 energy(sigma->0) = -91.34889608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.5929744E-05 (-0.1330777E-06) number of electron 49.9999920 magnetization augmentation part 2.0624784 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1064.68693258 -Hartree energ DENC = -3032.20599798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73062290 PAW double counting = 5854.03885727 -5792.57989187 entropy T*S EENTRO = 0.01459134 eigenvalues EBANDS = -566.66430388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34403845 eV energy without entropy = -91.35862979 energy(sigma->0) = -91.34890223 -------------------------------------------------------------------------------------------------------- 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 -79.7284 2 -79.6935 3 -79.6997 4 -79.7549 5 -93.1727 6 -93.1608 7 -93.1845 8 -93.1672 9 -39.7199 10 -39.6588 11 -39.6606 12 -39.6282 13 -39.7130 14 -39.7184 15 -40.4742 16 -39.6391 17 -39.6663 18 -40.4724 E-fermi : -5.6984 XC(G=0): -2.6059 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3097 2.00000 2 -23.7950 2.00000 3 -23.7703 2.00000 4 -23.2407 2.00000 5 -14.3015 2.00000 6 -13.1567 2.00000 7 -12.9944 2.00000 8 -11.0925 2.00000 9 -10.2533 2.00000 10 -9.5967 2.00000 11 -9.3465 2.00000 12 -9.1854 2.00000 13 -9.1637 2.00000 14 -9.0670 2.00000 15 -8.7701 2.00000 16 -8.5888 2.00000 17 -8.1483 2.00000 18 -7.6319 2.00000 19 -7.5632 2.00000 20 -7.2292 2.00000 21 -7.0336 2.00000 22 -6.8764 2.00000 23 -6.1858 2.00305 24 -6.1552 2.00575 25 -5.8616 1.98815 26 0.1609 0.00000 27 0.4007 0.00000 28 0.5219 0.00000 29 0.5499 0.00000 30 0.7188 0.00000 31 1.2975 0.00000 32 1.3818 0.00000 33 1.4963 0.00000 34 1.6039 0.00000 35 1.6753 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3102 2.00000 2 -23.7955 2.00000 3 -23.7707 2.00000 4 -23.2412 2.00000 5 -14.3018 2.00000 6 -13.1572 2.00000 7 -12.9946 2.00000 8 -11.0930 2.00000 9 -10.2515 2.00000 10 -9.5988 2.00000 11 -9.3461 2.00000 12 -9.1870 2.00000 13 -9.1644 2.00000 14 -9.0672 2.00000 15 -8.7703 2.00000 16 -8.5891 2.00000 17 -8.1492 2.00000 18 -7.6334 2.00000 19 -7.5635 2.00000 20 -7.2298 2.00000 21 -7.0341 2.00000 22 -6.8774 2.00000 23 -6.1871 2.00297 24 -6.1536 2.00593 25 -5.8671 2.00076 26 0.2894 0.00000 27 0.3599 0.00000 28 0.5012 0.00000 29 0.7012 0.00000 30 0.7145 0.00000 31 0.9889 0.00000 32 1.3521 0.00000 33 1.5728 0.00000 34 1.6528 0.00000 35 1.6923 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 ----------------------------------------------------------------------------------------------- -.292E+02 0.175E+03 0.633E+02 0.289E+02 -.188E+03 -.714E+02 0.201E+00 0.129E+02 0.823E+01 0.879E-04 -.724E-04 0.461E-04 -.162E+03 -.524E+02 0.131E+03 0.174E+03 0.560E+02 -.145E+03 -.116E+02 -.363E+01 0.136E+02 0.272E-03 0.163E-03 -.429E-03 0.957E+02 0.621E+02 -.192E+03 -.962E+02 -.687E+02 0.213E+03 0.514E+00 0.672E+01 -.206E+02 -.156E-03 -.599E-04 0.292E-03 0.917E+02 -.146E+03 0.304E+02 -.104E+03 0.152E+03 -.402E+02 0.124E+02 -.600E+01 0.974E+01 -.167E-03 0.242E-03 -.506E-04 0.111E+03 0.141E+03 -.894E+01 -.114E+03 -.143E+03 0.864E+01 0.271E+01 0.246E+01 0.275E+00 -.559E-03 -.171E-04 0.443E-03 -.162E+03 0.888E+02 0.369E+02 0.165E+03 -.904E+02 -.369E+02 -.313E+01 0.169E+01 -.694E-01 0.453E-03 0.104E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3440384457 eV energy without entropy= -91.3586297896 energy(sigma->0) = -91.34890223 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.965 0.005 4.208 4 1.235 2.977 0.005 4.216 5 0.672 0.952 0.303 1.926 6 0.670 0.951 0.306 1.927 7 0.673 0.954 0.303 1.930 8 0.671 0.951 0.305 1.927 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.71 1.24 26.10 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): 156.804 User time (sec): 155.940 System time (sec): 0.864 Elapsed time (sec): 156.962 Maximum memory used (kb): 888196. Average memory used (kb): N/A Minor page faults: 168212 Major page faults: 0 Voluntary context switches: 2617