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 05:46:40 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.227 0.493- 5 1.64 6 1.65 2 0.591 0.457 0.415- 6 1.64 8 1.64 3 0.313 0.348 0.678- 7 1.64 5 1.65 4 0.376 0.569 0.537- 8 1.64 7 1.65 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.299 0.450- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.513 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.64 9 0.331 0.096 0.660- 5 1.49 10 0.218 0.220 0.477- 5 1.49 11 0.664 0.231 0.328- 6 1.49 12 0.709 0.289 0.564- 6 1.49 13 0.157 0.551 0.661- 7 1.49 14 0.365 0.568 0.794- 7 1.49 15 0.313 0.902 0.473- 18 0.75 16 0.471 0.658 0.320- 8 1.49 17 0.603 0.686 0.528- 8 1.50 18 0.271 0.842 0.456- 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) 0.471293410 0.227020010 0.493326670 0.591349090 0.457089790 0.414679530 0.313374310 0.348479990 0.677869890 0.376468470 0.568519800 0.536564770 0.330086470 0.219539750 0.576613710 0.613058070 0.298529100 0.450288690 0.300064410 0.512301800 0.671715130 0.512501620 0.597249060 0.449131640 0.331210110 0.096252540 0.660266690 0.218439870 0.219785730 0.477392750 0.663801730 0.231270250 0.327894410 0.708652900 0.288565280 0.564024510 0.156742090 0.551448850 0.661022490 0.364766290 0.568160130 0.793634630 0.312542210 0.902389550 0.472685290 0.471250410 0.657986010 0.319771980 0.603329440 0.685937290 0.528343520 0.271155360 0.841992930 0.455831460 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) 0.47129341 0.22702001 0.49332667 0.59134909 0.45708979 0.41467953 0.31337431 0.34847999 0.67786989 0.37646847 0.56851980 0.53656477 0.33008647 0.21953975 0.57661371 0.61305807 0.29852910 0.45028869 0.30006441 0.51230180 0.67171513 0.51250162 0.59724906 0.44913164 0.33121011 0.09625254 0.66026669 0.21843987 0.21978573 0.47739275 0.66380173 0.23127025 0.32789441 0.70865290 0.28856528 0.56402451 0.15674209 0.55144885 0.66102249 0.36476629 0.56816013 0.79363463 0.31254221 0.90238955 0.47268529 0.47125041 0.65798601 0.31977198 0.60332944 0.68593729 0.52834352 0.27115536 0.84199293 0.45583146 position of ions in cartesian coordinates (Angst): 4.71293410 2.27020010 4.93326670 5.91349090 4.57089790 4.14679530 3.13374310 3.48479990 6.77869890 3.76468470 5.68519800 5.36564770 3.30086470 2.19539750 5.76613710 6.13058070 2.98529100 4.50288690 3.00064410 5.12301800 6.71715130 5.12501620 5.97249060 4.49131640 3.31210110 0.96252540 6.60266690 2.18439870 2.19785730 4.77392750 6.63801730 2.31270250 3.27894410 7.08652900 2.88565280 5.64024510 1.56742090 5.51448850 6.61022490 3.64766290 5.68160130 7.93634630 3.12542210 9.02389550 4.72685290 4.71250410 6.57986010 3.19771980 6.03329440 6.85937290 5.28343520 2.71155360 8.41992930 4.55831460 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4058 (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) : 0.3734147E+03 (-0.1427769E+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 = 1067.96557950 -Hartree energ DENC = -2859.98152387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02239930 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00830064 eigenvalues EBANDS = -267.32490126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.41467231 eV energy without entropy = 373.40637166 energy(sigma->0) = 373.41190543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3699355E+03 (-0.3575555E+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 = 1067.96557950 -Hartree energ DENC = -2859.98152387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02239930 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00199338 eigenvalues EBANDS = -637.25411721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47914909 eV energy without entropy = 3.47715572 energy(sigma->0) = 3.47848463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001728E+03 (-0.9986729E+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 = 1067.96557950 -Hartree energ DENC = -2859.98152387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02239930 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01495282 eigenvalues EBANDS = -737.43988391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69365816 eV energy without entropy = -96.70861098 energy(sigma->0) = -96.69864244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4542751E+01 (-0.4529956E+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 = 1067.96557950 -Hartree energ DENC = -2859.98152387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02239930 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01756323 eigenvalues EBANDS = -741.98524494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23640878 eV energy without entropy = -101.25397201 energy(sigma->0) = -101.24226319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8860290E-01 (-0.8854668E-01) number of electron 49.9999963 magnetization augmentation part 2.7039363 magnetization Broyden mixing: rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01 rms(prec ) = 0.27706E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -2859.98152387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02239930 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01723373 eigenvalues EBANDS = -742.07351834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32501168 eV energy without entropy = -101.34224542 energy(sigma->0) = -101.33075626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8679539E+01 (-0.3108212E+01) number of electron 49.9999972 magnetization augmentation part 2.1348565 magnetization Broyden mixing: rms(total) = 0.11856E+01 rms(broyden)= 0.11852E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 1.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -2962.09525352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86197336 PAW double counting = 3150.23876423 -3088.63126378 entropy T*S EENTRO = 0.01968849 eigenvalues EBANDS = -636.64011224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64547275 eV energy without entropy = -92.66516125 energy(sigma->0) = -92.65203559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8568820E+00 (-0.1737592E+00) number of electron 49.9999973 magnetization augmentation part 2.0487064 magnetization Broyden mixing: rms(total) = 0.47868E+00 rms(broyden)= 0.47861E+00 rms(prec ) = 0.58220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.1177 1.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -2988.43774235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03526966 PAW double counting = 4852.84324089 -4791.36058079 entropy T*S EENTRO = 0.01658751 eigenvalues EBANDS = -611.48609633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78859071 eV energy without entropy = -91.80517822 energy(sigma->0) = -91.79411988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3738307E+00 (-0.5362458E-01) number of electron 49.9999973 magnetization augmentation part 2.0671916 magnetization Broyden mixing: rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00 rms(prec ) = 0.22139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1950 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3003.97083495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33303932 PAW double counting = 5613.81429146 -5552.34262273 entropy T*S EENTRO = 0.01446876 eigenvalues EBANDS = -596.86383253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41475997 eV energy without entropy = -91.42922874 energy(sigma->0) = -91.41958290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8123525E-01 (-0.1325960E-01) number of electron 49.9999972 magnetization augmentation part 2.0696385 magnetization Broyden mixing: rms(total) = 0.41903E-01 rms(broyden)= 0.41882E-01 rms(prec ) = 0.84300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5800 2.4389 1.0979 1.0979 1.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3019.67546695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33674296 PAW double counting = 5911.84920453 -5850.42999590 entropy T*S EENTRO = 0.01430867 eigenvalues EBANDS = -582.02904872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33352472 eV energy without entropy = -91.34783339 energy(sigma->0) = -91.33829427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8000921E-02 (-0.4502896E-02) number of electron 49.9999973 magnetization augmentation part 2.0589166 magnetization Broyden mixing: rms(total) = 0.30228E-01 rms(broyden)= 0.30217E-01 rms(prec ) = 0.52559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 2.5112 2.5112 0.9564 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3029.54558770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72652901 PAW double counting = 5923.59289269 -5862.18889526 entropy T*S EENTRO = 0.01470872 eigenvalues EBANDS = -572.52590196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32552380 eV energy without entropy = -91.34023251 energy(sigma->0) = -91.33042670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4901147E-02 (-0.1416523E-02) number of electron 49.9999973 magnetization augmentation part 2.0667337 magnetization Broyden mixing: rms(total) = 0.15305E-01 rms(broyden)= 0.15297E-01 rms(prec ) = 0.29774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6778 2.8336 1.9907 1.9907 0.9446 1.1535 1.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3030.65504718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62461777 PAW double counting = 5839.77294860 -5778.31985614 entropy T*S EENTRO = 0.01467880 eigenvalues EBANDS = -571.36849750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33042495 eV energy without entropy = -91.34510375 energy(sigma->0) = -91.33531788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2830123E-02 (-0.2816928E-03) number of electron 49.9999973 magnetization augmentation part 2.0666858 magnetization Broyden mixing: rms(total) = 0.10884E-01 rms(broyden)= 0.10884E-01 rms(prec ) = 0.18867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7998 3.6719 2.4859 2.1535 1.1641 1.1641 0.9369 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3033.63050895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73126829 PAW double counting = 5862.74570931 -5801.29212107 entropy T*S EENTRO = 0.01467165 eigenvalues EBANDS = -568.50300500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33325507 eV energy without entropy = -91.34792672 energy(sigma->0) = -91.33814562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3619463E-02 (-0.2274653E-03) number of electron 49.9999973 magnetization augmentation part 2.0632311 magnetization Broyden mixing: rms(total) = 0.50731E-02 rms(broyden)= 0.50676E-02 rms(prec ) = 0.91338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 4.1455 2.4300 2.2895 1.4391 0.9542 1.0823 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.43504131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75829115 PAW double counting = 5866.17569679 -5804.72543119 entropy T*S EENTRO = 0.01474858 eigenvalues EBANDS = -566.72586924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33687453 eV energy without entropy = -91.35162311 energy(sigma->0) = -91.34179072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3331164E-02 (-0.8975178E-04) number of electron 49.9999973 magnetization augmentation part 2.0649063 magnetization Broyden mixing: rms(total) = 0.32090E-02 rms(broyden)= 0.32062E-02 rms(prec ) = 0.53670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9442 5.6212 2.6986 2.3341 1.6904 1.0837 1.0837 0.9229 1.0315 1.0315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.64358933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74273507 PAW double counting = 5864.44698555 -5802.99367253 entropy T*S EENTRO = 0.01478590 eigenvalues EBANDS = -566.50818105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34020570 eV energy without entropy = -91.35499160 energy(sigma->0) = -91.34513433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1141605E-02 (-0.2014485E-04) number of electron 49.9999973 magnetization augmentation part 2.0640930 magnetization Broyden mixing: rms(total) = 0.24554E-02 rms(broyden)= 0.24546E-02 rms(prec ) = 0.38327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8837 5.8503 2.7245 2.1730 1.9235 1.1350 1.1350 0.9437 0.9437 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.92032017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75156398 PAW double counting = 5868.27821162 -5806.82809667 entropy T*S EENTRO = 0.01478943 eigenvalues EBANDS = -566.23822620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34134730 eV energy without entropy = -91.35613674 energy(sigma->0) = -91.34627711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9106600E-03 (-0.1607395E-04) number of electron 49.9999973 magnetization augmentation part 2.0643563 magnetization Broyden mixing: rms(total) = 0.10925E-02 rms(broyden)= 0.10905E-02 rms(prec ) = 0.21068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9979 6.7772 3.1794 2.5480 1.9906 1.1684 1.1684 1.2164 0.9381 0.9381 1.0265 1.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.84009343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74361622 PAW double counting = 5864.43758274 -5802.98561200 entropy T*S EENTRO = 0.01476355 eigenvalues EBANDS = -566.31324574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34225796 eV energy without entropy = -91.35702151 energy(sigma->0) = -91.34717914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6621331E-03 (-0.6043122E-05) number of electron 49.9999973 magnetization augmentation part 2.0643834 magnetization Broyden mixing: rms(total) = 0.13170E-02 rms(broyden)= 0.13169E-02 rms(prec ) = 0.17483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9989 7.0197 3.4792 2.5619 2.0930 1.7897 0.9904 0.9904 1.1439 1.1439 0.9411 0.9411 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.85139417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74327727 PAW double counting = 5864.94187447 -5803.49011937 entropy T*S EENTRO = 0.01476590 eigenvalues EBANDS = -566.30205489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34292009 eV energy without entropy = -91.35768600 energy(sigma->0) = -91.34784206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2166094E-03 (-0.2393419E-05) number of electron 49.9999973 magnetization augmentation part 2.0644016 magnetization Broyden mixing: rms(total) = 0.67479E-03 rms(broyden)= 0.67454E-03 rms(prec ) = 0.89247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1173 7.4830 4.3748 2.6237 2.6237 1.8003 1.0580 1.0580 1.1656 1.1656 1.3127 0.9598 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.81530934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74160981 PAW double counting = 5863.79658159 -5802.34446362 entropy T*S EENTRO = 0.01477483 eigenvalues EBANDS = -566.33706066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34313670 eV energy without entropy = -91.35791153 energy(sigma->0) = -91.34806165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.1210557E-03 (-0.2715871E-05) number of electron 49.9999973 magnetization augmentation part 2.0642277 magnetization Broyden mixing: rms(total) = 0.54836E-03 rms(broyden)= 0.54777E-03 rms(prec ) = 0.69989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0606 7.6763 4.4757 2.6199 2.5134 1.6912 1.6912 1.0729 1.0729 1.1583 1.1583 0.9775 0.9775 0.9020 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.81029778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74176350 PAW double counting = 5864.07618073 -5802.62438124 entropy T*S EENTRO = 0.01478189 eigenvalues EBANDS = -566.34203554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34325776 eV energy without entropy = -91.35803964 energy(sigma->0) = -91.34818505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1212726E-04 (-0.2063879E-06) number of electron 49.9999973 magnetization augmentation part 2.0642361 magnetization Broyden mixing: rms(total) = 0.30815E-03 rms(broyden)= 0.30813E-03 rms(prec ) = 0.39846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0596 7.7544 4.6344 2.6315 2.6315 1.9710 1.1319 1.1319 1.3741 1.3741 1.1883 1.1883 1.1176 0.9290 0.9290 0.9062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.81668610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74215716 PAW double counting = 5864.40357981 -5802.95179731 entropy T*S EENTRO = 0.01477680 eigenvalues EBANDS = -566.33603094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34326989 eV energy without entropy = -91.35804668 energy(sigma->0) = -91.34819548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1762772E-04 (-0.8060307E-06) number of electron 49.9999973 magnetization augmentation part 2.0642243 magnetization Broyden mixing: rms(total) = 0.33373E-03 rms(broyden)= 0.33326E-03 rms(prec ) = 0.42346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0279 7.8749 4.7865 2.8485 2.5648 1.8400 1.1878 1.1878 1.5217 1.2942 1.2942 1.2059 1.2059 0.9557 0.9557 0.8616 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.82095412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74244178 PAW double counting = 5864.35268893 -5802.90096545 entropy T*S EENTRO = 0.01477162 eigenvalues EBANDS = -566.33200097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34328751 eV energy without entropy = -91.35805913 energy(sigma->0) = -91.34821139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1942119E-05 (-0.1193376E-06) number of electron 49.9999973 magnetization augmentation part 2.0642243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.96557950 -Hartree energ DENC = -3035.81998742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74233927 PAW double counting = 5864.27357502 -5802.82186819 entropy T*S EENTRO = 0.01477513 eigenvalues EBANDS = -566.33285397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34328946 eV energy without entropy = -91.35806459 energy(sigma->0) = -91.34821450 -------------------------------------------------------------------------------------------------------- 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 -79.6965 2 -79.6898 3 -79.7172 4 -79.7224 5 -93.1615 6 -93.1405 7 -93.2003 8 -93.1577 9 -39.6920 10 -39.6343 11 -39.6780 12 -39.6328 13 -39.7258 14 -39.7379 15 -40.4473 16 -39.6606 17 -39.6434 18 -40.4468 E-fermi : -5.6992 XC(G=0): -2.6062 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3064 2.00000 2 -23.7993 2.00000 3 -23.7484 2.00000 4 -23.2266 2.00000 5 -14.3008 2.00000 6 -13.1341 2.00000 7 -13.0065 2.00000 8 -11.0811 2.00000 9 -10.2554 2.00000 10 -9.5926 2.00000 11 -9.3421 2.00000 12 -9.1917 2.00000 13 -9.1465 2.00000 14 -9.0709 2.00000 15 -8.7511 2.00000 16 -8.5905 2.00000 17 -8.1506 2.00000 18 -7.6274 2.00000 19 -7.5449 2.00000 20 -7.2142 2.00000 21 -7.0196 2.00000 22 -6.8552 2.00000 23 -6.1784 2.00364 24 -6.1552 2.00585 25 -5.8623 1.98787 26 0.1659 0.00000 27 0.4033 0.00000 28 0.5208 0.00000 29 0.5655 0.00000 30 0.7075 0.00000 31 1.2987 0.00000 32 1.3786 0.00000 33 1.4886 0.00000 34 1.6122 0.00000 35 1.6587 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3069 2.00000 2 -23.7998 2.00000 3 -23.7488 2.00000 4 -23.2271 2.00000 5 -14.3010 2.00000 6 -13.1345 2.00000 7 -13.0067 2.00000 8 -11.0817 2.00000 9 -10.2537 2.00000 10 -9.5949 2.00000 11 -9.3417 2.00000 12 -9.1933 2.00000 13 -9.1471 2.00000 14 -9.0710 2.00000 15 -8.7513 2.00000 16 -8.5908 2.00000 17 -8.1515 2.00000 18 -7.6288 2.00000 19 -7.5452 2.00000 20 -7.2148 2.00000 21 -7.0202 2.00000 22 -6.8562 2.00000 23 -6.1784 2.00364 24 -6.1547 2.00590 25 -5.8680 2.00092 26 0.2965 0.00000 27 0.3655 0.00000 28 0.5064 0.00000 29 0.6960 0.00000 30 0.7082 0.00000 31 0.9924 0.00000 32 1.3550 0.00000 33 1.5692 0.00000 34 1.6569 0.00000 35 1.6853 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3432894563 eV energy without entropy= -91.3580645872 energy(sigma->0) = -91.34821450 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 3 1.238 2.968 0.005 4.212 4 1.234 2.975 0.005 4.214 5 0.671 0.952 0.305 1.928 6 0.671 0.954 0.308 1.933 7 0.673 0.952 0.301 1.926 8 0.671 0.951 0.306 1.928 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.15 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.412 User time (sec): 156.648 System time (sec): 0.764 Elapsed time (sec): 157.555 Maximum memory used (kb): 895620. Average memory used (kb): N/A Minor page faults: 174771 Major page faults: 0 Voluntary context switches: 3006