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 03:37:26 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 0.240 0.492- 6 1.64 5 1.64 2 0.598 0.468 0.419- 8 1.65 6 1.66 3 0.310 0.349 0.681- 7 1.65 5 1.66 4 0.355 0.550 0.512- 7 1.64 8 1.65 5 0.332 0.222 0.577- 9 1.49 10 1.49 1 1.64 3 1.66 6 0.615 0.307 0.451- 11 1.48 12 1.48 1 1.64 2 1.66 7 0.293 0.512 0.658- 14 1.50 13 1.50 4 1.64 3 1.65 8 0.497 0.596 0.441- 16 1.49 17 1.50 2 1.65 4 1.65 9 0.339 0.099 0.661- 5 1.49 10 0.220 0.216 0.479- 5 1.49 11 0.663 0.236 0.331- 6 1.48 12 0.711 0.285 0.563- 6 1.48 13 0.147 0.548 0.658- 7 1.50 14 0.371 0.587 0.761- 7 1.50 15 0.349 0.881 0.484- 18 0.74 16 0.449 0.661 0.316- 8 1.49 17 0.573 0.692 0.529- 8 1.50 18 0.319 0.823 0.519- 15 0.74 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) 0.471399280 0.240064380 0.492101270 0.598119110 0.468447290 0.419445630 0.309622430 0.349283700 0.680608630 0.354810000 0.549826230 0.511550860 0.332466230 0.222152500 0.577002500 0.615119280 0.306744370 0.451063110 0.292500260 0.511783950 0.658154550 0.496711930 0.596324580 0.440877180 0.338650000 0.099173430 0.660579900 0.219859200 0.215578100 0.479450160 0.663077660 0.235623370 0.330689030 0.710551200 0.285288130 0.562535590 0.147095580 0.548119520 0.657585830 0.370645300 0.586878680 0.761328940 0.349390670 0.881198380 0.484351600 0.448609370 0.661399360 0.316325530 0.572642660 0.691554840 0.528590130 0.318815860 0.823077010 0.518817430 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) 0.47139928 0.24006438 0.49210127 0.59811911 0.46844729 0.41944563 0.30962243 0.34928370 0.68060863 0.35481000 0.54982623 0.51155086 0.33246623 0.22215250 0.57700250 0.61511928 0.30674437 0.45106311 0.29250026 0.51178395 0.65815455 0.49671193 0.59632458 0.44087718 0.33865000 0.09917343 0.66057990 0.21985920 0.21557810 0.47945016 0.66307766 0.23562337 0.33068903 0.71055120 0.28528813 0.56253559 0.14709558 0.54811952 0.65758583 0.37064530 0.58687868 0.76132894 0.34939067 0.88119838 0.48435160 0.44860937 0.66139936 0.31632553 0.57264266 0.69155484 0.52859013 0.31881586 0.82307701 0.51881743 position of ions in cartesian coordinates (Angst): 4.71399280 2.40064380 4.92101270 5.98119110 4.68447290 4.19445630 3.09622430 3.49283700 6.80608630 3.54810000 5.49826230 5.11550860 3.32466230 2.22152500 5.77002500 6.15119280 3.06744370 4.51063110 2.92500260 5.11783950 6.58154550 4.96711930 5.96324580 4.40877180 3.38650000 0.99173430 6.60579900 2.19859200 2.15578100 4.79450160 6.63077660 2.35623370 3.30689030 7.10551200 2.85288130 5.62535590 1.47095580 5.48119520 6.57585830 3.70645300 5.86878680 7.61328940 3.49390670 8.81198380 4.84351600 4.48609370 6.61399360 3.16325530 5.72642660 6.91554840 5.28590130 3.18815860 8.23077010 5.18817430 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4061 (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 : 632 total energy-change (2. order) : 0.3714776E+03 (-0.1431719E+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 = 1109.02909505 -Hartree energ DENC = -2900.81527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16628627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00305186 eigenvalues EBANDS = -269.62431574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.47755800 eV energy without entropy = 371.48060986 energy(sigma->0) = 371.47857529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3680074E+03 (-0.3555226E+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 = 1109.02909505 -Hartree energ DENC = -2900.81527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16628627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00717454 eigenvalues EBANDS = -637.64194500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47015515 eV energy without entropy = 3.46298060 energy(sigma->0) = 3.46776363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9980603E+02 (-0.9948545E+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 = 1109.02909505 -Hartree energ DENC = -2900.81527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16628627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01621082 eigenvalues EBANDS = -737.45700978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.33587336 eV energy without entropy = -96.35208418 energy(sigma->0) = -96.34127697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4660428E+01 (-0.4647841E+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 = 1109.02909505 -Hartree energ DENC = -2900.81527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16628627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02256994 eigenvalues EBANDS = -742.12379676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99630122 eV energy without entropy = -101.01887115 energy(sigma->0) = -101.00382453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9586939E-01 (-0.9579866E-01) number of electron 50.0000316 magnetization augmentation part 2.6917803 magnetization Broyden mixing: rms(total) = 0.22602E+01 rms(broyden)= 0.22593E+01 rms(prec ) = 0.27616E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -2900.81527370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16628627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02216427 eigenvalues EBANDS = -742.21926048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09217060 eV energy without entropy = -101.11433487 energy(sigma->0) = -101.09955869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8586043E+01 (-0.3055125E+01) number of electron 50.0000269 magnetization augmentation part 2.1251371 magnetization Broyden mixing: rms(total) = 0.11847E+01 rms(broyden)= 0.11844E+01 rms(prec ) = 0.13167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3001.95432713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95192102 PAW double counting = 3144.45337151 -3082.82389849 entropy T*S EENTRO = 0.02343170 eigenvalues EBANDS = -637.82087218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.50612732 eV energy without entropy = -92.52955902 energy(sigma->0) = -92.51393789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8485571E+00 (-0.1726833E+00) number of electron 50.0000264 magnetization augmentation part 2.0387746 magnetization Broyden mixing: rms(total) = 0.47763E+00 rms(broyden)= 0.47757E+00 rms(prec ) = 0.58114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.1132 1.4364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3028.30413562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10818889 PAW double counting = 4844.06651496 -4782.55737837 entropy T*S EENTRO = 0.02052453 eigenvalues EBANDS = -612.65553086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65757023 eV energy without entropy = -91.67809476 energy(sigma->0) = -91.66441174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3692557E+00 (-0.5256334E-01) number of electron 50.0000265 magnetization augmentation part 2.0580457 magnetization Broyden mixing: rms(total) = 0.16436E+00 rms(broyden)= 0.16435E+00 rms(prec ) = 0.22306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.1989 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3043.75843124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38537217 PAW double counting = 5596.36631095 -5534.86613125 entropy T*S EENTRO = 0.01736562 eigenvalues EBANDS = -598.09704700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28831452 eV energy without entropy = -91.30568013 energy(sigma->0) = -91.29410305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8156483E-01 (-0.1297560E-01) number of electron 50.0000265 magnetization augmentation part 2.0600749 magnetization Broyden mixing: rms(total) = 0.42350E-01 rms(broyden)= 0.42329E-01 rms(prec ) = 0.84846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 2.4015 1.0959 1.0959 1.6173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3059.50944369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38401791 PAW double counting = 5896.52758509 -5835.08103865 entropy T*S EENTRO = 0.01671654 eigenvalues EBANDS = -583.20883313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20674969 eV energy without entropy = -91.22346623 energy(sigma->0) = -91.21232187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 762 total energy-change (2. order) : 0.8519463E-02 (-0.3806049E-02) number of electron 50.0000264 magnetization augmentation part 2.0505949 magnetization Broyden mixing: rms(total) = 0.28235E-01 rms(broyden)= 0.28225E-01 rms(prec ) = 0.52281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.4757 2.4757 0.9566 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3068.70983426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74204101 PAW double counting = 5909.17192916 -5847.73851737 entropy T*S EENTRO = 0.01719820 eigenvalues EBANDS = -574.34529321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19823022 eV energy without entropy = -91.21542843 energy(sigma->0) = -91.20396296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4076535E-02 (-0.9600316E-03) number of electron 50.0000264 magnetization augmentation part 2.0561823 magnetization Broyden mixing: rms(total) = 0.12865E-01 rms(broyden)= 0.12859E-01 rms(prec ) = 0.29159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6106 2.7154 2.0919 1.5230 0.9705 1.1814 1.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3070.69638119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68927418 PAW double counting = 5835.80461701 -5774.32922894 entropy T*S EENTRO = 0.01741862 eigenvalues EBANDS = -572.35225269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20230676 eV energy without entropy = -91.21972538 energy(sigma->0) = -91.20811297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.2824757E-02 (-0.2190679E-03) number of electron 50.0000264 magnetization augmentation part 2.0558183 magnetization Broyden mixing: rms(total) = 0.90368E-02 rms(broyden)= 0.90360E-02 rms(prec ) = 0.18976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7288 3.3474 2.5276 1.9319 0.9740 1.0243 1.1481 1.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3073.38329579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77963954 PAW double counting = 5851.18361785 -5789.70685161 entropy T*S EENTRO = 0.01731702 eigenvalues EBANDS = -569.75980477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20513152 eV energy without entropy = -91.22244853 energy(sigma->0) = -91.21090386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3812467E-02 (-0.1235277E-03) number of electron 50.0000264 magnetization augmentation part 2.0556368 magnetization Broyden mixing: rms(total) = 0.55258E-02 rms(broyden)= 0.55244E-02 rms(prec ) = 0.10292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7398 3.7638 2.4731 2.1648 0.9339 1.1220 1.1220 1.1692 1.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.02445662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78518241 PAW double counting = 5843.90993289 -5782.42736012 entropy T*S EENTRO = 0.01731700 eigenvalues EBANDS = -568.13380578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20894398 eV energy without entropy = -91.22626098 energy(sigma->0) = -91.21471631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2475355E-02 (-0.4550019E-04) number of electron 50.0000264 magnetization augmentation part 2.0549426 magnetization Broyden mixing: rms(total) = 0.28644E-02 rms(broyden)= 0.28627E-02 rms(prec ) = 0.60165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8628 5.1293 2.6300 2.2895 0.9278 1.0892 1.1913 1.1913 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.66801991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79690429 PAW double counting = 5850.29915638 -5788.81851518 entropy T*S EENTRO = 0.01747998 eigenvalues EBANDS = -567.50267114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21141934 eV energy without entropy = -91.22889932 energy(sigma->0) = -91.21724600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2163350E-02 (-0.2460928E-04) number of electron 50.0000264 magnetization augmentation part 2.0543327 magnetization Broyden mixing: rms(total) = 0.28591E-02 rms(broyden)= 0.28583E-02 rms(prec ) = 0.44066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9089 5.8411 2.6998 2.3534 1.8467 1.1281 1.1281 0.9396 0.9396 1.1065 1.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3076.02189261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80215267 PAW double counting = 5853.75087249 -5792.27226925 entropy T*S EENTRO = 0.01749271 eigenvalues EBANDS = -567.15418495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21358269 eV energy without entropy = -91.23107540 energy(sigma->0) = -91.21941359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1426623E-02 (-0.1482878E-04) number of electron 50.0000264 magnetization augmentation part 2.0545697 magnetization Broyden mixing: rms(total) = 0.13517E-02 rms(broyden)= 0.13512E-02 rms(prec ) = 0.22529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 6.9112 3.2193 2.5272 2.0918 1.1108 1.1108 0.9446 0.9446 1.1868 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3076.03890711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79561106 PAW double counting = 5851.21036380 -5789.73162275 entropy T*S EENTRO = 0.01745202 eigenvalues EBANDS = -567.13215258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21500931 eV energy without entropy = -91.23246133 energy(sigma->0) = -91.22082665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6301266E-03 (-0.8869860E-05) number of electron 50.0000264 magnetization augmentation part 2.0551550 magnetization Broyden mixing: rms(total) = 0.11686E-02 rms(broyden)= 0.11679E-02 rms(prec ) = 0.15789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0674 7.2003 3.5984 2.5598 2.2652 1.6844 1.1299 1.1299 1.1460 1.1460 0.9237 1.0124 1.0124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.93371319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78849416 PAW double counting = 5849.23808591 -5787.75802675 entropy T*S EENTRO = 0.01744391 eigenvalues EBANDS = -567.23216971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21563944 eV energy without entropy = -91.23308335 energy(sigma->0) = -91.22145407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2464480E-03 (-0.3262928E-05) number of electron 50.0000264 magnetization augmentation part 2.0549364 magnetization Broyden mixing: rms(total) = 0.46938E-03 rms(broyden)= 0.46897E-03 rms(prec ) = 0.61257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1024 7.5358 4.2365 2.6928 2.4824 1.8192 1.1065 1.1065 1.1706 1.1706 1.0845 1.0845 0.9359 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.94370692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78980543 PAW double counting = 5849.71829806 -5788.23865832 entropy T*S EENTRO = 0.01746908 eigenvalues EBANDS = -567.22333946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21588589 eV energy without entropy = -91.23335497 energy(sigma->0) = -91.22170891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6909936E-04 (-0.8166188E-06) number of electron 50.0000264 magnetization augmentation part 2.0548526 magnetization Broyden mixing: rms(total) = 0.34032E-03 rms(broyden)= 0.34023E-03 rms(prec ) = 0.45308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0546 7.7261 4.3624 2.5569 2.5569 1.8524 1.1318 1.1318 1.1875 1.1875 1.2335 1.0233 1.0233 0.9464 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.93764862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78975009 PAW double counting = 5850.24476856 -5788.76513355 entropy T*S EENTRO = 0.01746127 eigenvalues EBANDS = -567.22939897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21595499 eV energy without entropy = -91.23341626 energy(sigma->0) = -91.22177541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1879172E-04 (-0.2908974E-06) number of electron 50.0000264 magnetization augmentation part 2.0548375 magnetization Broyden mixing: rms(total) = 0.17267E-03 rms(broyden)= 0.17251E-03 rms(prec ) = 0.24220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 7.7560 4.4987 2.6766 2.3981 1.9530 1.1609 1.1609 1.1872 1.1872 1.1656 1.1656 1.0178 0.9208 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.93778332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78987394 PAW double counting = 5850.44587521 -5788.96627321 entropy T*S EENTRO = 0.01744692 eigenvalues EBANDS = -567.22935956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21597378 eV energy without entropy = -91.23342070 energy(sigma->0) = -91.22178942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1157318E-04 (-0.2335039E-06) number of electron 50.0000264 magnetization augmentation part 2.0548396 magnetization Broyden mixing: rms(total) = 0.19293E-03 rms(broyden)= 0.19281E-03 rms(prec ) = 0.25210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0536 7.9250 4.8855 2.8771 2.6772 1.8958 1.8958 1.1909 1.1909 1.1804 1.1804 1.1328 1.1328 0.9413 0.9413 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.93690167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78986036 PAW double counting = 5850.34658426 -5788.86696611 entropy T*S EENTRO = 0.01744634 eigenvalues EBANDS = -567.23025477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21598535 eV energy without entropy = -91.23343169 energy(sigma->0) = -91.22180080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.7867887E-05 (-0.1227586E-06) number of electron 50.0000264 magnetization augmentation part 2.0548396 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1109.02909505 -Hartree energ DENC = -3075.93446026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78971066 PAW double counting = 5850.28602499 -5788.80638788 entropy T*S EENTRO = 0.01745352 eigenvalues EBANDS = -567.23258049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21599322 eV energy without entropy = -91.23344674 energy(sigma->0) = -91.22181106 -------------------------------------------------------------------------------------------------------- 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 -79.7526 2 -79.7763 3 -79.6448 4 -79.7261 5 -93.1488 6 -93.2007 7 -93.1519 8 -93.1880 9 -39.6744 10 -39.6287 11 -39.7192 12 -39.7123 13 -39.6938 14 -39.7183 15 -40.6160 16 -39.7423 17 -39.5850 18 -40.6370 E-fermi : -5.7503 XC(G=0): -2.5795 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3610 2.00000 2 -23.8229 2.00000 3 -23.7822 2.00000 4 -23.2511 2.00000 5 -14.2314 2.00000 6 -13.1403 2.00000 7 -12.9079 2.00000 8 -11.0269 2.00000 9 -10.4052 2.00000 10 -9.6217 2.00000 11 -9.4858 2.00000 12 -9.3234 2.00000 13 -9.1979 2.00000 14 -8.9892 2.00000 15 -8.7476 2.00000 16 -8.5819 2.00000 17 -8.1420 2.00000 18 -7.7040 2.00000 19 -7.4907 2.00000 20 -7.2378 2.00000 21 -6.9900 2.00000 22 -6.8683 2.00000 23 -6.2361 2.00316 24 -6.1477 2.01667 25 -5.9084 1.97514 26 0.1983 0.00000 27 0.3329 0.00000 28 0.4914 0.00000 29 0.5501 0.00000 30 0.7070 0.00000 31 1.2183 0.00000 32 1.3655 0.00000 33 1.4964 0.00000 34 1.6036 0.00000 35 1.7884 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3615 2.00000 2 -23.8234 2.00000 3 -23.7827 2.00000 4 -23.2516 2.00000 5 -14.2316 2.00000 6 -13.1407 2.00000 7 -12.9082 2.00000 8 -11.0274 2.00000 9 -10.4039 2.00000 10 -9.6233 2.00000 11 -9.4849 2.00000 12 -9.3256 2.00000 13 -9.1990 2.00000 14 -8.9895 2.00000 15 -8.7472 2.00000 16 -8.5829 2.00000 17 -8.1423 2.00000 18 -7.7051 2.00000 19 -7.4916 2.00000 20 -7.2377 2.00000 21 -6.9911 2.00000 22 -6.8690 2.00000 23 -6.2365 2.00313 24 -6.1471 2.01682 25 -5.9136 1.98838 26 0.2956 0.00000 27 0.3381 0.00000 28 0.4701 0.00000 29 0.6850 0.00000 30 0.7375 0.00000 31 0.9886 0.00000 32 1.2778 0.00000 33 1.4773 0.00000 34 1.6430 0.00000 35 1.7213 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0.06095 -0.14941 -0.63764 Local -1883.33374 -3314.38465 -713.17330 104.52139 193.88201 1142.83150 n-local 15.47351 14.73807 14.54271 -1.03455 0.34917 1.30363 augment 7.35376 7.02005 7.94529 0.04208 0.11562 0.69773 Kinetic 745.32616 732.93945 762.24329 -1.34312 5.46210 21.94026 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.7579120 -3.3633329 -1.8013039 0.3359932 -0.1875478 -0.9562379 in kB -6.0208413 -5.3886558 -2.8860082 0.5383207 -0.3004849 -1.5320627 external PRESSURE = -4.7651684 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2159932178 eV energy without entropy= -91.2334467382 energy(sigma->0) = -91.22181106 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.222 2 1.236 2.966 0.005 4.207 3 1.240 2.960 0.006 4.206 4 1.239 2.971 0.005 4.215 5 0.672 0.952 0.303 1.927 6 0.671 0.954 0.305 1.930 7 0.675 0.959 0.304 1.938 8 0.673 0.949 0.300 1.923 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.70 1.23 26.11 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.242 User time (sec): 157.438 System time (sec): 0.804 Elapsed time (sec): 158.570 Maximum memory used (kb): 882176. Average memory used (kb): N/A Minor page faults: 135675 Major page faults: 0 Voluntary context switches: 4330