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 09:37:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.481 0.205 0.503- 6 1.64 5 1.65 2 0.574 0.450 0.432- 6 1.63 8 1.64 3 0.316 0.356 0.658- 5 1.64 7 1.64 4 0.351 0.581 0.508- 8 1.65 7 1.65 5 0.339 0.210 0.586- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.612 0.293 0.455- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.289 0.518 0.647- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.497 0.595 0.432- 17 1.49 16 1.49 2 1.64 4 1.65 9 0.342 0.110 0.696- 5 1.48 10 0.231 0.184 0.488- 5 1.49 11 0.662 0.241 0.326- 6 1.48 12 0.714 0.282 0.562- 6 1.48 13 0.143 0.542 0.651- 7 1.49 14 0.358 0.584 0.761- 7 1.49 15 0.339 0.917 0.490- 18 0.75 16 0.471 0.636 0.291- 8 1.49 17 0.584 0.693 0.501- 8 1.49 18 0.308 0.876 0.544- 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) 0.481050000 0.205030520 0.502963010 0.574047640 0.450035160 0.432368060 0.315615830 0.355973510 0.657925580 0.350913230 0.580780050 0.507623070 0.339179630 0.210078610 0.586478510 0.611549930 0.292554050 0.455273060 0.289277670 0.517852640 0.647084610 0.496509340 0.594529150 0.432008230 0.341706350 0.110355350 0.695855430 0.231194020 0.184186390 0.487775960 0.661645990 0.241049190 0.325620650 0.713942820 0.282470880 0.562254050 0.142646080 0.541557560 0.650580530 0.358100800 0.584449300 0.760663790 0.339111450 0.917161020 0.489771570 0.471340790 0.635766120 0.291125800 0.584328950 0.692755190 0.501247780 0.307925270 0.875933190 0.544438010 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) 0.48105000 0.20503052 0.50296301 0.57404764 0.45003516 0.43236806 0.31561583 0.35597351 0.65792558 0.35091323 0.58078005 0.50762307 0.33917963 0.21007861 0.58647851 0.61154993 0.29255405 0.45527306 0.28927767 0.51785264 0.64708461 0.49650934 0.59452915 0.43200823 0.34170635 0.11035535 0.69585543 0.23119402 0.18418639 0.48777596 0.66164599 0.24104919 0.32562065 0.71394282 0.28247088 0.56225405 0.14264608 0.54155756 0.65058053 0.35810080 0.58444930 0.76066379 0.33911145 0.91716102 0.48977157 0.47134079 0.63576612 0.29112580 0.58432895 0.69275519 0.50124778 0.30792527 0.87593319 0.54443801 position of ions in cartesian coordinates (Angst): 4.81050000 2.05030520 5.02963010 5.74047640 4.50035160 4.32368060 3.15615830 3.55973510 6.57925580 3.50913230 5.80780050 5.07623070 3.39179630 2.10078610 5.86478510 6.11549930 2.92554050 4.55273060 2.89277670 5.17852640 6.47084610 4.96509340 5.94529150 4.32008230 3.41706350 1.10355350 6.95855430 2.31194020 1.84186390 4.87775960 6.61645990 2.41049190 3.25620650 7.13942820 2.82470880 5.62254050 1.42646080 5.41557560 6.50580530 3.58100800 5.84449300 7.60663790 3.39111450 9.17161020 4.89771570 4.71340790 6.35766120 2.91125800 5.84328950 6.92755190 5.01247780 3.07925270 8.75933190 5.44438010 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4057 (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) : 0.3752442E+03 (-0.1428727E+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 = 1086.79402946 -Hartree energ DENC = -2877.65337185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12248745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01120056 eigenvalues EBANDS = -266.75498191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.24418169 eV energy without entropy = 375.23298114 energy(sigma->0) = 375.24044817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3705986E+03 (-0.3593170E+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 = 1086.79402946 -Hartree energ DENC = -2877.65337185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12248745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00264062 eigenvalues EBANDS = -637.34502078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.64558289 eV energy without entropy = 4.64294227 energy(sigma->0) = 4.64470268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1009214E+03 (-0.1006087E+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 = 1086.79402946 -Hartree energ DENC = -2877.65337185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12248745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01359747 eigenvalues EBANDS = -738.27735614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.27579562 eV energy without entropy = -96.28939309 energy(sigma->0) = -96.28032811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4928612E+01 (-0.4916487E+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 = 1086.79402946 -Hartree energ DENC = -2877.65337185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12248745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01595776 eigenvalues EBANDS = -743.20832804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20440723 eV energy without entropy = -101.22036499 energy(sigma->0) = -101.20972648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9874238E-01 (-0.9869565E-01) number of electron 50.0000001 magnetization augmentation part 2.7035706 magnetization Broyden mixing: rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01 rms(prec ) = 0.27756E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -2877.65337185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12248745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01575179 eigenvalues EBANDS = -743.30686444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30314961 eV energy without entropy = -101.31890140 energy(sigma->0) = -101.30840020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8669871E+01 (-0.3094485E+01) number of electron 50.0000001 magnetization augmentation part 2.1368771 magnetization Broyden mixing: rms(total) = 0.11895E+01 rms(broyden)= 0.11892E+01 rms(prec ) = 0.13221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 1.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -2979.58195815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95402268 PAW double counting = 3161.13340441 -3099.53129534 entropy T*S EENTRO = 0.01683507 eigenvalues EBANDS = -638.05346812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63327880 eV energy without entropy = -92.65011387 energy(sigma->0) = -92.63889049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8712125E+00 (-0.1707933E+00) number of electron 50.0000002 magnetization augmentation part 2.0504035 magnetization Broyden mixing: rms(total) = 0.47964E+00 rms(broyden)= 0.47957E+00 rms(prec ) = 0.58345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.1143 1.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3006.15046311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14507748 PAW double counting = 4884.54857093 -4823.07993457 entropy T*S EENTRO = 0.01466840 eigenvalues EBANDS = -612.66916607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76206630 eV energy without entropy = -91.77673469 energy(sigma->0) = -91.76695576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3776615E+00 (-0.5493636E-01) number of electron 50.0000002 magnetization augmentation part 2.0695658 magnetization Broyden mixing: rms(total) = 0.16113E+00 rms(broyden)= 0.16112E+00 rms(prec ) = 0.22053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1898 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3021.84833616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45236046 PAW double counting = 5661.44238166 -5599.98813402 entropy T*S EENTRO = 0.01330169 eigenvalues EBANDS = -597.88515903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38440475 eV energy without entropy = -91.39770645 energy(sigma->0) = -91.38883865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8275401E-01 (-0.1270229E-01) number of electron 50.0000002 magnetization augmentation part 2.0710075 magnetization Broyden mixing: rms(total) = 0.42198E-01 rms(broyden)= 0.42178E-01 rms(prec ) = 0.85689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 2.4555 1.0945 1.0945 1.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3037.60906519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45064006 PAW double counting = 5957.17162478 -5895.77354530 entropy T*S EENTRO = 0.01316704 eigenvalues EBANDS = -582.98365279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30165074 eV energy without entropy = -91.31481778 energy(sigma->0) = -91.30603975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.9338295E-02 (-0.4315306E-02) number of electron 50.0000002 magnetization augmentation part 2.0611201 magnetization Broyden mixing: rms(total) = 0.29575E-01 rms(broyden)= 0.29564E-01 rms(prec ) = 0.52767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 2.5009 2.5009 0.9553 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3047.64275173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84286945 PAW double counting = 5972.86723815 -5911.48169812 entropy T*S EENTRO = 0.01340285 eigenvalues EBANDS = -573.32055369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29231245 eV energy without entropy = -91.30571530 energy(sigma->0) = -91.29678006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4927595E-02 (-0.1272304E-02) number of electron 50.0000002 magnetization augmentation part 2.0683484 magnetization Broyden mixing: rms(total) = 0.15152E-01 rms(broyden)= 0.15144E-01 rms(prec ) = 0.30220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6960 2.8748 2.0349 2.0349 0.9434 1.1440 1.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3048.95345888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74379048 PAW double counting = 5886.79484127 -5825.36164523 entropy T*S EENTRO = 0.01340173 eigenvalues EBANDS = -571.96335007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29724004 eV energy without entropy = -91.31064177 energy(sigma->0) = -91.30170728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3236106E-02 (-0.3018030E-03) number of electron 50.0000002 magnetization augmentation part 2.0682793 magnetization Broyden mixing: rms(total) = 0.10570E-01 rms(broyden)= 0.10569E-01 rms(prec ) = 0.18462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 3.8234 2.5380 2.1510 1.1627 1.1627 0.9384 1.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3052.15465881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85408092 PAW double counting = 5911.98703844 -5850.55189076 entropy T*S EENTRO = 0.01336071 eigenvalues EBANDS = -568.87758730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30047615 eV energy without entropy = -91.31383686 energy(sigma->0) = -91.30492972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.3858428E-02 (-0.2020642E-03) number of electron 50.0000002 magnetization augmentation part 2.0651499 magnetization Broyden mixing: rms(total) = 0.50198E-02 rms(broyden)= 0.50152E-02 rms(prec ) = 0.89622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8456 4.2441 2.3981 2.2926 1.4549 0.9494 1.0944 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3053.87192902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87488980 PAW double counting = 5913.08684091 -5851.65456999 entropy T*S EENTRO = 0.01341456 eigenvalues EBANDS = -567.18216150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30433458 eV energy without entropy = -91.31774913 energy(sigma->0) = -91.30880610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3533249E-02 (-0.8793664E-04) number of electron 50.0000002 magnetization augmentation part 2.0667583 magnetization Broyden mixing: rms(total) = 0.31497E-02 rms(broyden)= 0.31471E-02 rms(prec ) = 0.52696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 5.6902 2.6678 2.3937 1.7806 1.1202 1.1202 0.9065 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.09558079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86103552 PAW double counting = 5912.76239733 -5851.32772607 entropy T*S EENTRO = 0.01348406 eigenvalues EBANDS = -566.95065853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30786782 eV energy without entropy = -91.32135188 energy(sigma->0) = -91.31236251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1153371E-02 (-0.1780734E-04) number of electron 50.0000002 magnetization augmentation part 2.0660476 magnetization Broyden mixing: rms(total) = 0.24296E-02 rms(broyden)= 0.24290E-02 rms(prec ) = 0.37959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 5.9706 2.7387 2.0626 2.0626 1.1417 1.1417 0.9388 0.9388 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.34052892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86835122 PAW double counting = 5916.31971012 -5854.88779287 entropy T*S EENTRO = 0.01347437 eigenvalues EBANDS = -566.71141578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30902120 eV energy without entropy = -91.32249557 energy(sigma->0) = -91.31351265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.8910769E-03 (-0.2012050E-04) number of electron 50.0000002 magnetization augmentation part 2.0662039 magnetization Broyden mixing: rms(total) = 0.14697E-02 rms(broyden)= 0.14677E-02 rms(prec ) = 0.24034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 6.8261 3.1789 2.5228 2.0304 1.1621 1.1621 1.1487 0.9434 0.9434 1.0421 1.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.23557215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85958333 PAW double counting = 5912.17032043 -5850.73647896 entropy T*S EENTRO = 0.01342967 eigenvalues EBANDS = -566.81037525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30991227 eV energy without entropy = -91.32334194 energy(sigma->0) = -91.31438883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.6091719E-03 (-0.5881313E-05) number of electron 50.0000002 magnetization augmentation part 2.0661312 magnetization Broyden mixing: rms(total) = 0.13390E-02 rms(broyden)= 0.13389E-02 rms(prec ) = 0.17815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 7.0990 3.4162 2.5566 2.0166 1.7168 1.1489 1.1489 0.9507 0.9507 0.9462 0.9462 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.27644091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86132532 PAW double counting = 5913.90591146 -5852.47268763 entropy T*S EENTRO = 0.01344083 eigenvalues EBANDS = -566.77125117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31052144 eV energy without entropy = -91.32396227 energy(sigma->0) = -91.31500172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1786328E-03 (-0.1805683E-05) number of electron 50.0000002 magnetization augmentation part 2.0661494 magnetization Broyden mixing: rms(total) = 0.72359E-03 rms(broyden)= 0.72343E-03 rms(prec ) = 0.99364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0800 7.4440 4.2301 2.5633 2.5633 1.8705 1.0440 1.0440 1.1577 1.1577 1.0382 1.0382 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.24897929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86005546 PAW double counting = 5912.70282753 -5851.26926767 entropy T*S EENTRO = 0.01344824 eigenvalues EBANDS = -566.79796499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31070008 eV energy without entropy = -91.32414831 energy(sigma->0) = -91.31518282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1674647E-03 (-0.3079088E-05) number of electron 50.0000002 magnetization augmentation part 2.0660646 magnetization Broyden mixing: rms(total) = 0.35610E-03 rms(broyden)= 0.35526E-03 rms(prec ) = 0.48068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0300 7.5533 4.4690 2.5739 2.5363 1.8779 1.0499 1.0499 1.1618 1.1618 1.2712 0.9950 0.9950 0.9206 0.8041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.22674848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85918572 PAW double counting = 5911.99136600 -5850.55780875 entropy T*S EENTRO = 0.01345833 eigenvalues EBANDS = -566.81950100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31086754 eV energy without entropy = -91.32432587 energy(sigma->0) = -91.31535365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1885081E-04 (-0.2175334E-06) number of electron 50.0000002 magnetization augmentation part 2.0660510 magnetization Broyden mixing: rms(total) = 0.24394E-03 rms(broyden)= 0.24391E-03 rms(prec ) = 0.33101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0436 7.7493 4.5679 2.6008 2.6008 2.0363 1.0954 1.0954 1.3394 1.3394 1.1806 1.1806 1.0741 0.9591 0.9591 0.8761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.23475247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85963565 PAW double counting = 5912.32191200 -5850.88848440 entropy T*S EENTRO = 0.01345385 eigenvalues EBANDS = -566.81183169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31088639 eV energy without entropy = -91.32434025 energy(sigma->0) = -91.31537101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 394 total energy-change (2. order) :-0.2280577E-04 (-0.4239893E-06) number of electron 50.0000002 magnetization augmentation part 2.0660347 magnetization Broyden mixing: rms(total) = 0.13859E-03 rms(broyden)= 0.13823E-03 rms(prec ) = 0.18110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0504 7.9397 4.9181 2.9882 2.5861 1.9925 1.9925 1.1178 1.1178 1.0959 1.0959 1.1373 1.1373 0.9571 0.9571 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.24030232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85998471 PAW double counting = 5912.40662066 -5850.97327971 entropy T*S EENTRO = 0.01344810 eigenvalues EBANDS = -566.80656130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31090920 eV energy without entropy = -91.32435730 energy(sigma->0) = -91.31539190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2914571E-05 (-0.7105426E-07) number of electron 50.0000002 magnetization augmentation part 2.0660347 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.79402946 -Hartree energ DENC = -3054.23715118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85979804 PAW double counting = 5912.34275071 -5850.90938657 entropy T*S EENTRO = 0.01345017 eigenvalues EBANDS = -566.80955393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31091211 eV energy without entropy = -91.32436228 energy(sigma->0) = -91.31539550 -------------------------------------------------------------------------------------------------------- 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 -79.6884 2 -79.7143 3 -79.7446 4 -79.7370 5 -93.1271 6 -93.1116 7 -93.1747 8 -93.1604 9 -39.6784 10 -39.6325 11 -39.6591 12 -39.6001 13 -39.7378 14 -39.6758 15 -40.4856 16 -39.6538 17 -39.6596 18 -40.4846 E-fermi : -5.6566 XC(G=0): -2.5840 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3197 2.00000 2 -23.8064 2.00000 3 -23.7781 2.00000 4 -23.2514 2.00000 5 -14.3178 2.00000 6 -13.2131 2.00000 7 -12.9714 2.00000 8 -11.1109 2.00000 9 -10.2844 2.00000 10 -9.5825 2.00000 11 -9.2795 2.00000 12 -9.2495 2.00000 13 -9.1942 2.00000 14 -9.0514 2.00000 15 -8.7288 2.00000 16 -8.6481 2.00000 17 -8.1894 2.00000 18 -7.6207 2.00000 19 -7.4481 2.00000 20 -7.2727 2.00000 21 -7.0896 2.00000 22 -6.8545 2.00000 23 -6.1606 2.00212 24 -6.1475 2.00283 25 -5.8203 1.98928 26 0.1666 0.00000 27 0.3616 0.00000 28 0.5508 0.00000 29 0.5885 0.00000 30 0.8246 0.00000 31 1.2844 0.00000 32 1.3750 0.00000 33 1.5233 0.00000 34 1.5700 0.00000 35 1.8252 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3202 2.00000 2 -23.8069 2.00000 3 -23.7785 2.00000 4 -23.2518 2.00000 5 -14.3180 2.00000 6 -13.2134 2.00000 7 -12.9719 2.00000 8 -11.1115 2.00000 9 -10.2829 2.00000 10 -9.5839 2.00000 11 -9.2796 2.00000 12 -9.2502 2.00000 13 -9.1963 2.00000 14 -9.0520 2.00000 15 -8.7280 2.00000 16 -8.6490 2.00000 17 -8.1895 2.00000 18 -7.6218 2.00000 19 -7.4490 2.00000 20 -7.2736 2.00000 21 -7.0906 2.00000 22 -6.8557 2.00000 23 -6.1611 2.00209 24 -6.1453 2.00297 25 -5.8260 2.00226 26 0.3072 0.00000 27 0.3200 0.00000 28 0.5560 0.00000 29 0.7451 0.00000 30 0.8069 0.00000 31 0.9235 0.00000 32 1.3876 0.00000 33 1.4776 0.00000 34 1.5496 0.00000 35 1.7901 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.469E+02 0.187E+03 0.476E+02 0.488E+02 -.205E+03 -.544E+02 -.193E+01 0.179E+02 0.688E+01 -.181E-04 -.135E-03 -.101E-03 -.156E+03 -.501E+02 0.977E+02 0.164E+03 0.530E+02 -.103E+03 -.814E+01 -.277E+01 0.477E+01 0.361E-05 0.125E-03 -.104E-03 0.954E+02 0.427E+02 -.175E+03 -.951E+02 -.460E+02 0.191E+03 -.295E+00 0.347E+01 -.165E+02 -.152E-03 0.729E-04 -.108E-03 0.122E+03 -.148E+03 0.636E+02 -.138E+03 0.157E+03 -.759E+02 0.162E+02 -.938E+01 0.123E+02 0.290E-03 0.111E-03 0.889E-04 0.104E+03 0.140E+03 -.322E+02 -.107E+03 -.142E+03 0.324E+02 0.268E+01 0.261E+01 -.293E+00 0.125E-03 -.299E-03 -.156E-03 -.167E+03 0.776E+02 0.447E+02 0.170E+03 -.788E+02 -.449E+02 -.341E+01 0.131E+01 0.249E+00 -.235E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3109121130 eV energy without entropy= -91.3243622801 energy(sigma->0) = -91.31539550 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.973 0.005 4.214 2 1.231 2.988 0.004 4.223 3 1.235 2.977 0.005 4.217 4 1.239 2.966 0.005 4.210 5 0.673 0.955 0.307 1.935 6 0.671 0.958 0.313 1.942 7 0.673 0.956 0.304 1.933 8 0.671 0.954 0.306 1.932 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.15 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): 158.900 User time (sec): 158.028 System time (sec): 0.872 Elapsed time (sec): 159.074 Maximum memory used (kb): 890244. Average memory used (kb): N/A Minor page faults: 151404 Major page faults: 0 Voluntary context switches: 3980