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 2024.09.29 23:27:50 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 0.469 0.222 0.483- 5 1.64 6 1.66 2 0.526 0.476 0.414- 6 1.64 8 1.68 3 0.331 0.362 0.671- 7 1.62 5 1.65 4 0.347 0.599 0.554- 18 1.05 7 1.67 8 2.03 5 0.331 0.229 0.573- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.590 0.328 0.443- 11 1.49 12 1.51 2 1.64 1 1.66 7 0.288 0.518 0.688- 13 1.46 14 1.46 3 1.62 4 1.67 8 0.504 0.642 0.431- 16 1.49 17 1.50 15 1.63 2 1.68 4 2.03 9 0.329 0.112 0.664- 5 1.49 10 0.213 0.233 0.481- 5 1.50 11 0.654 0.272 0.320- 6 1.49 12 0.689 0.341 0.555- 6 1.51 13 0.143 0.538 0.683- 7 1.46 14 0.346 0.570 0.811- 7 1.46 15 0.394 0.763 0.425- 8 1.63 16 0.531 0.680 0.290- 8 1.49 17 0.599 0.696 0.533- 8 1.50 18 0.327 0.692 0.511- 4 1.05 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) 0.468535320 0.221967690 0.482672310 0.525686060 0.475866650 0.413667420 0.330575340 0.362044950 0.671159630 0.347136620 0.599277640 0.554474230 0.331477800 0.229111940 0.573143040 0.589605190 0.328173780 0.442676240 0.287684220 0.517867120 0.687528610 0.503540940 0.641887920 0.431459360 0.329319770 0.111893960 0.664388420 0.213441710 0.232753420 0.480817990 0.654058170 0.272458960 0.319887340 0.688801840 0.340567280 0.555226560 0.142926090 0.537582510 0.683469640 0.345818280 0.569886600 0.811433930 0.393768780 0.762701870 0.424761660 0.531392540 0.680081880 0.290462010 0.599141730 0.695937370 0.533079590 0.327175690 0.692456400 0.510749970 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) 0.46853532 0.22196769 0.48267231 0.52568606 0.47586665 0.41366742 0.33057534 0.36204495 0.67115963 0.34713662 0.59927764 0.55447423 0.33147780 0.22911194 0.57314304 0.58960519 0.32817378 0.44267624 0.28768422 0.51786712 0.68752861 0.50354094 0.64188792 0.43145936 0.32931977 0.11189396 0.66438842 0.21344171 0.23275342 0.48081799 0.65405817 0.27245896 0.31988734 0.68880184 0.34056728 0.55522656 0.14292609 0.53758251 0.68346964 0.34581828 0.56988660 0.81143393 0.39376878 0.76270187 0.42476166 0.53139254 0.68008188 0.29046201 0.59914173 0.69593737 0.53307959 0.32717569 0.69245640 0.51074997 position of ions in cartesian coordinates (Angst): 4.68535320 2.21967690 4.82672310 5.25686060 4.75866650 4.13667420 3.30575340 3.62044950 6.71159630 3.47136620 5.99277640 5.54474230 3.31477800 2.29111940 5.73143040 5.89605190 3.28173780 4.42676240 2.87684220 5.17867120 6.87528610 5.03540940 6.41887920 4.31459360 3.29319770 1.11893960 6.64388420 2.13441710 2.32753420 4.80817990 6.54058170 2.72458960 3.19887340 6.88801840 3.40567280 5.55226560 1.42926090 5.37582510 6.83469640 3.45818280 5.69886600 8.11433930 3.93768780 7.62701870 4.24761660 5.31392540 6.80081880 2.90462010 5.99141730 6.95937370 5.33079590 3.27175690 6.92456400 5.10749970 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3732862E+03 (-0.1430877E+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 = 1139.84346117 -Hartree energ DENC = -2932.40589088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67960974 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01217051 eigenvalues EBANDS = -267.56801495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.28615359 eV energy without entropy = 373.27398307 energy(sigma->0) = 373.28209675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3687911E+03 (-0.3565887E+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 = 1139.84346117 -Hartree energ DENC = -2932.40589088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67960974 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00333582 eigenvalues EBANDS = -636.35023069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.49510315 eV energy without entropy = 4.49176733 energy(sigma->0) = 4.49399121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9823390E+02 (-0.9787735E+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 = 1139.84346117 -Hartree energ DENC = -2932.40589088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67960974 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176764 eigenvalues EBANDS = -734.59256566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.73880000 eV energy without entropy = -93.75056764 energy(sigma->0) = -93.74272255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4765858E+01 (-0.4752086E+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 = 1139.84346117 -Hartree energ DENC = -2932.40589088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67960974 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159858 eigenvalues EBANDS = -739.35825493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.50465833 eV energy without entropy = -98.51625691 energy(sigma->0) = -98.50852452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1026965E+00 (-0.1026532E+00) number of electron 50.0000037 magnetization augmentation part 2.6605364 magnetization Broyden mixing: rms(total) = 0.21860E+01 rms(broyden)= 0.21851E+01 rms(prec ) = 0.26835E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -2932.40589088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67960974 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159816 eigenvalues EBANDS = -739.46095105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.60735487 eV energy without entropy = -98.61895303 energy(sigma->0) = -98.61122093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8230396E+01 (-0.2871883E+01) number of electron 50.0000032 magnetization augmentation part 2.1102184 magnetization Broyden mixing: rms(total) = 0.11229E+01 rms(broyden)= 0.11225E+01 rms(prec ) = 0.12596E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 1.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3031.34035705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16424093 PAW double counting = 3070.50464762 -3008.83544249 entropy T*S EENTRO = 0.01172587 eigenvalues EBANDS = -637.36038577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37695852 eV energy without entropy = -90.38868439 energy(sigma->0) = -90.38086714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8442758E+00 (-0.1762781E+00) number of electron 50.0000032 magnetization augmentation part 2.0248392 magnetization Broyden mixing: rms(total) = 0.46722E+00 rms(broyden)= 0.46716E+00 rms(prec ) = 0.57411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1304 1.4287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3057.08531553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21944641 PAW double counting = 4629.37678937 -4567.81359569 entropy T*S EENTRO = 0.01162803 eigenvalues EBANDS = -612.72024772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.53268276 eV energy without entropy = -89.54431079 energy(sigma->0) = -89.53655877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3795790E+00 (-0.6031273E-01) number of electron 50.0000032 magnetization augmentation part 2.0470247 magnetization Broyden mixing: rms(total) = 0.15439E+00 rms(broyden)= 0.15438E+00 rms(prec ) = 0.21769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 2.1651 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3072.16363892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44105511 PAW double counting = 5321.97023018 -5260.40392029 entropy T*S EENTRO = 0.01161289 eigenvalues EBANDS = -598.48705509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15310375 eV energy without entropy = -89.16471665 energy(sigma->0) = -89.15697472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8406537E-01 (-0.1221866E-01) number of electron 50.0000032 magnetization augmentation part 2.0494501 magnetization Broyden mixing: rms(total) = 0.43004E-01 rms(broyden)= 0.42982E-01 rms(prec ) = 0.90177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.3621 1.1131 1.1131 1.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3087.64585296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38956725 PAW double counting = 5595.82614025 -5534.30910373 entropy T*S EENTRO = 0.01161395 eigenvalues EBANDS = -583.82001550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06903838 eV energy without entropy = -89.08065233 energy(sigma->0) = -89.07290970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.1096846E-01 (-0.4584262E-02) number of electron 50.0000032 magnetization augmentation part 2.0379809 magnetization Broyden mixing: rms(total) = 0.32527E-01 rms(broyden)= 0.32514E-01 rms(prec ) = 0.58827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 2.3757 2.3757 0.9192 1.1273 1.1273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3096.67503636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75990008 PAW double counting = 5638.67955972 -5577.17815140 entropy T*S EENTRO = 0.01161511 eigenvalues EBANDS = -575.13456944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.05806992 eV energy without entropy = -89.06968503 energy(sigma->0) = -89.06194162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2383294E-02 (-0.1004409E-02) number of electron 50.0000032 magnetization augmentation part 2.0432522 magnetization Broyden mixing: rms(total) = 0.12112E-01 rms(broyden)= 0.12107E-01 rms(prec ) = 0.32098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 2.7090 2.2081 0.9707 1.1609 1.1477 1.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3098.65850711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71676486 PAW double counting = 5570.40598438 -5508.86329214 entropy T*S EENTRO = 0.01161514 eigenvalues EBANDS = -573.15163071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06045321 eV energy without entropy = -89.07206835 energy(sigma->0) = -89.06432493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2243849E-02 (-0.2704799E-03) number of electron 50.0000032 magnetization augmentation part 2.0436416 magnetization Broyden mixing: rms(total) = 0.10641E-01 rms(broyden)= 0.10640E-01 rms(prec ) = 0.22492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 2.9478 2.6600 1.4562 0.9467 1.1856 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3101.25938747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79798862 PAW double counting = 5575.72190587 -5514.17390147 entropy T*S EENTRO = 0.01161502 eigenvalues EBANDS = -570.63953001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06269706 eV energy without entropy = -89.07431209 energy(sigma->0) = -89.06656874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5304277E-02 (-0.1705573E-03) number of electron 50.0000032 magnetization augmentation part 2.0433366 magnetization Broyden mixing: rms(total) = 0.65250E-02 rms(broyden)= 0.65234E-02 rms(prec ) = 0.12109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7221 3.7768 2.3681 2.3681 0.9320 1.1125 1.1125 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3102.92074327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80048790 PAW double counting = 5564.35529897 -5502.79951963 entropy T*S EENTRO = 0.01161471 eigenvalues EBANDS = -568.99375239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06800134 eV energy without entropy = -89.07961605 energy(sigma->0) = -89.07187291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2636530E-02 (-0.6619007E-04) number of electron 50.0000032 magnetization augmentation part 2.0421572 magnetization Broyden mixing: rms(total) = 0.37859E-02 rms(broyden)= 0.37846E-02 rms(prec ) = 0.72954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7931 4.6877 2.5969 2.2672 0.9097 1.0921 1.1851 1.1851 1.1070 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3103.97971483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83381289 PAW double counting = 5576.34173169 -5514.78851345 entropy T*S EENTRO = 0.01161495 eigenvalues EBANDS = -567.96818149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07063787 eV energy without entropy = -89.08225282 energy(sigma->0) = -89.07450952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2939782E-02 (-0.5608602E-04) number of electron 50.0000032 magnetization augmentation part 2.0421025 magnetization Broyden mixing: rms(total) = 0.29404E-02 rms(broyden)= 0.29387E-02 rms(prec ) = 0.46742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8684 5.7450 2.7181 2.1594 1.6998 0.9432 0.9432 1.1432 1.1432 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.16980741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82233078 PAW double counting = 5571.18148706 -5509.62884974 entropy T*S EENTRO = 0.01161517 eigenvalues EBANDS = -567.76896588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07357765 eV energy without entropy = -89.08519282 energy(sigma->0) = -89.07744937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1006201E-02 (-0.9799705E-05) number of electron 50.0000032 magnetization augmentation part 2.0423962 magnetization Broyden mixing: rms(total) = 0.12580E-02 rms(broyden)= 0.12576E-02 rms(prec ) = 0.25404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9428 6.2702 2.8998 2.5663 1.9384 1.1284 1.1284 1.1514 1.1514 1.2499 0.9307 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.14576706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81712759 PAW double counting = 5572.65615908 -5511.10283306 entropy T*S EENTRO = 0.01161503 eigenvalues EBANDS = -567.78949780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07458385 eV energy without entropy = -89.08619888 energy(sigma->0) = -89.07845553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1060627E-02 (-0.1744696E-04) number of electron 50.0000032 magnetization augmentation part 2.0425290 magnetization Broyden mixing: rms(total) = 0.15750E-02 rms(broyden)= 0.15741E-02 rms(prec ) = 0.21537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 6.8363 3.3346 2.5639 2.0534 1.4878 1.0809 1.0809 1.1437 1.1437 0.9479 0.9479 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.18484001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81573679 PAW double counting = 5574.08227685 -5512.52913097 entropy T*S EENTRO = 0.01161496 eigenvalues EBANDS = -567.74991446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07564448 eV energy without entropy = -89.08725944 energy(sigma->0) = -89.07951613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2162634E-03 (-0.3183021E-05) number of electron 50.0000032 magnetization augmentation part 2.0425158 magnetization Broyden mixing: rms(total) = 0.82106E-03 rms(broyden)= 0.82060E-03 rms(prec ) = 0.11311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 7.0834 3.6236 2.6072 2.1190 1.3154 1.1359 1.1359 0.9152 0.9152 1.0830 1.0830 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.16531388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81450834 PAW double counting = 5573.15820802 -5511.60512862 entropy T*S EENTRO = 0.01161502 eigenvalues EBANDS = -567.76836199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07586074 eV energy without entropy = -89.08747577 energy(sigma->0) = -89.07973242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1052462E-03 (-0.2601001E-05) number of electron 50.0000032 magnetization augmentation part 2.0425505 magnetization Broyden mixing: rms(total) = 0.58216E-03 rms(broyden)= 0.58162E-03 rms(prec ) = 0.79388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.2025 3.8671 2.4433 2.4433 1.5442 1.0823 1.0823 1.1918 1.1918 1.1607 1.1607 0.9234 0.9234 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.14664587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81351570 PAW double counting = 5573.14332544 -5511.59005966 entropy T*S EENTRO = 0.01161503 eigenvalues EBANDS = -567.78632899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07596599 eV energy without entropy = -89.08758102 energy(sigma->0) = -89.07983766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.9896872E-04 (-0.1241592E-05) number of electron 50.0000032 magnetization augmentation part 2.0424815 magnetization Broyden mixing: rms(total) = 0.47493E-03 rms(broyden)= 0.47480E-03 rms(prec ) = 0.62377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 7.6262 4.3582 2.8887 2.5962 1.9567 1.3502 1.1425 1.1425 1.0726 1.0726 0.9408 0.9408 0.9013 0.9746 0.9746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.13984942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81353595 PAW double counting = 5572.93763426 -5511.38451793 entropy T*S EENTRO = 0.01161503 eigenvalues EBANDS = -567.79309522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07606496 eV energy without entropy = -89.08767999 energy(sigma->0) = -89.07993663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3105751E-04 (-0.4271067E-06) number of electron 50.0000032 magnetization augmentation part 2.0424250 magnetization Broyden mixing: rms(total) = 0.34980E-03 rms(broyden)= 0.34977E-03 rms(prec ) = 0.44772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 7.8108 4.7148 2.6708 2.6708 1.9861 1.6450 1.1136 1.1136 1.1646 1.1646 1.1296 1.1296 0.9585 0.9585 0.9059 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.14397838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81402854 PAW double counting = 5573.10099075 -5511.54797439 entropy T*S EENTRO = 0.01161502 eigenvalues EBANDS = -567.78938993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07609601 eV energy without entropy = -89.08771104 energy(sigma->0) = -89.07996769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9713718E-05 (-0.4495679E-06) number of electron 50.0000032 magnetization augmentation part 2.0424250 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.84346117 -Hartree energ DENC = -3104.14409833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81393119 PAW double counting = 5572.98628443 -5511.43325213 entropy T*S EENTRO = 0.01161501 eigenvalues EBANDS = -567.78919826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07610573 eV energy without entropy = -89.08772074 energy(sigma->0) = -89.07997740 -------------------------------------------------------------------------------------------------------- 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 -79.5590 2 -79.2089 3 -79.9936 4 -80.5556 5 -93.2038 6 -92.9451 7 -93.4752 8 -93.0115 9 -39.6980 10 -39.7039 11 -39.4566 12 -39.4161 13 -40.1347 14 -40.1245 15 -39.0969 16 -38.9156 17 -39.5362 18 -43.5005 E-fermi : -5.0925 XC(G=0): -2.5864 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9051 2.00000 2 -24.1394 2.00000 3 -23.6509 2.00000 4 -23.0367 2.00000 5 -14.7531 2.00000 6 -13.4070 2.00000 7 -13.1504 2.00000 8 -11.6261 2.00000 9 -10.6268 2.00000 10 -10.2322 2.00000 11 -9.6109 2.00000 12 -9.3057 2.00000 13 -9.2313 2.00000 14 -8.8943 2.00000 15 -8.3644 2.00000 16 -8.3341 2.00000 17 -8.1713 2.00000 18 -7.5170 2.00000 19 -7.3484 2.00000 20 -7.0117 2.00000 21 -6.8078 2.00000 22 -6.4536 2.00000 23 -6.2353 2.00000 24 -5.8115 2.00000 25 -5.2565 1.99009 26 -0.0594 -0.00000 27 0.1062 -0.00000 28 0.2500 0.00000 29 0.6542 0.00000 30 0.9009 0.00000 31 1.0778 0.00000 32 1.3274 0.00000 33 1.5495 0.00000 34 1.6103 0.00000 35 1.6329 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.9057 2.00000 2 -24.1398 2.00000 3 -23.6514 2.00000 4 -23.0371 2.00000 5 -14.7534 2.00000 6 -13.4074 2.00000 7 -13.1507 2.00000 8 -11.6267 2.00000 9 -10.6261 2.00000 10 -10.2329 2.00000 11 -9.6115 2.00000 12 -9.3058 2.00000 13 -9.2328 2.00000 14 -8.8937 2.00000 15 -8.3646 2.00000 16 -8.3348 2.00000 17 -8.1724 2.00000 18 -7.5176 2.00000 19 -7.3494 2.00000 20 -7.0132 2.00000 21 -6.8090 2.00000 22 -6.4551 2.00000 23 -6.2350 2.00000 24 -5.8135 2.00000 25 -5.2576 1.99262 26 0.0381 -0.00000 27 0.2075 -0.00000 28 0.2694 0.00000 29 0.6184 0.00000 30 0.7141 0.00000 31 1.0319 0.00000 32 1.1631 0.00000 33 1.4797 0.00000 34 1.5312 0.00000 35 1.7123 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1305.57942 -3602.94642 -1060.56798 129.63901 150.56127 1173.90160 n-local 13.51555 15.00449 16.31771 -2.00794 1.49906 1.95365 augment 7.96123 6.18674 7.92938 0.56872 0.20184 0.39784 Kinetic 757.88754 717.98510 763.65317 6.55245 5.37178 13.01779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9635012 -3.9016421 -2.4104711 0.7335119 -0.3630133 -1.5508558 in kB -3.1458771 -6.2511225 -3.8620021 1.1752161 -0.5816117 -2.4847461 external PRESSURE = -4.4196673 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.468E+02 0.205E+03 0.735E+02 0.509E+02 -.226E+03 -.840E+02 -.402E+01 0.211E+02 0.107E+02 0.237E-03 -.637E-03 -.495E-03 -.853E+02 -.343E+02 0.146E+03 0.777E+02 0.348E+02 -.156E+03 0.769E+01 -.313E+00 0.102E+02 -.156E-03 0.146E-03 -.807E-04 0.553E+02 0.728E+02 -.185E+03 -.464E+02 -.800E+02 0.201E+03 -.883E+01 0.710E+01 -.157E+02 0.984E-05 0.219E-03 -.468E-04 0.865E+02 -.121E+03 -.115E+02 -.783E+02 0.110E+03 0.356E+01 -.827E+01 0.115E+02 0.771E+01 0.346E-03 -.166E-03 -.344E-03 0.119E+03 0.142E+03 -.136E+02 -.121E+03 -.145E+03 0.133E+02 0.200E+01 0.260E+01 0.225E+00 0.124E-03 -.520E-03 -.503E-03 -.177E+03 0.650E+02 0.448E+02 0.180E+03 -.649E+02 -.450E+02 -.330E+01 0.452E-01 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0.413787 -0.216913 3.31478 2.29112 5.73143 0.004735 -0.221266 -0.121813 5.89605 3.28174 4.42676 -0.018450 0.166358 -0.002558 2.87684 5.17867 6.87529 0.017737 -0.069471 -0.127835 5.03541 6.41888 4.31459 0.155542 0.091989 -0.444823 3.29320 1.11894 6.64388 -0.041251 -0.038335 -0.055619 2.13442 2.32753 4.80818 0.095594 0.019760 0.138547 6.54058 2.72459 3.19887 -0.074227 0.085650 0.108540 6.88802 3.40567 5.55227 -0.162058 -0.102605 -0.125845 1.42926 5.37583 6.83470 -0.509279 -0.003423 0.039064 3.45818 5.69887 8.11434 0.217559 0.117807 0.290127 3.93769 7.62702 4.24762 0.089995 -0.182769 0.115448 5.31393 6.80082 2.90462 0.451136 -0.085615 -0.201581 5.99142 6.95937 5.33080 -0.080867 -0.081396 -0.144139 3.27176 6.92456 5.10750 -0.202036 -0.361552 0.522664 ----------------------------------------------------------------------------------- total drift: 0.009578 0.000936 -0.030030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.0761057284 eV energy without entropy= -89.0877207406 energy(sigma->0) = -89.07997740 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.960 0.006 4.206 2 1.233 2.970 0.004 4.208 3 1.236 2.979 0.005 4.219 4 1.247 2.957 0.007 4.210 5 0.673 0.952 0.301 1.926 6 0.669 0.946 0.302 1.917 7 0.680 0.975 0.303 1.957 8 0.658 0.893 0.232 1.783 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.151 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.155 0.001 0.000 0.156 14 0.154 0.001 0.000 0.155 15 0.149 0.001 0.000 0.150 16 0.153 0.001 0.000 0.154 17 0.150 0.001 0.000 0.150 18 0.126 0.005 0.000 0.132 -------------------------------------------------- tot 9.13 15.64 1.16 25.93 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): 160.490 User time (sec): 159.662 System time (sec): 0.828 Elapsed time (sec): 160.646 Maximum memory used (kb): 889576. Average memory used (kb): N/A Minor page faults: 181584 Major page faults: 0 Voluntary context switches: 3384