vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:17:33 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 0.473 0.211 0.495- 5 1.64 6 1.65 2 0.571 0.450 0.410- 6 1.64 8 1.64 3 0.323 0.352 0.673- 7 1.64 5 1.65 4 0.374 0.582 0.540- 8 1.64 7 1.65 5 0.333 0.214 0.582- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.607 0.294 0.447- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.300 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.334 0.099 0.675- 5 1.49 10 0.219 0.209 0.486- 5 1.49 11 0.658 0.229 0.324- 6 1.48 12 0.707 0.291 0.557- 6 1.49 13 0.156 0.546 0.660- 7 1.49 14 0.360 0.567 0.796- 7 1.49 15 0.313 0.919 0.437- 18 0.75 16 0.478 0.670 0.328- 8 1.48 17 0.615 0.669 0.533- 8 1.49 18 0.276 0.859 0.463- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472582260 0.211498080 0.494870180 0.571319240 0.449589590 0.410094140 0.322508090 0.351563550 0.672693300 0.374193810 0.581838380 0.540053010 0.333240190 0.214476870 0.581898690 0.606798250 0.293819370 0.446945560 0.300459470 0.514149150 0.670809570 0.512226080 0.596953500 0.452667490 0.334164550 0.099057150 0.675386230 0.218885890 0.209104330 0.486389760 0.658409670 0.228855930 0.323923420 0.707177200 0.290864330 0.557228080 0.155559100 0.545510300 0.660292220 0.360385100 0.567461510 0.795978360 0.313260900 0.919334750 0.437177860 0.478053760 0.670397810 0.328491990 0.615180830 0.668676990 0.533046960 0.275681780 0.859366310 0.463110850 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) 0.47258226 0.21149808 0.49487018 0.57131924 0.44958959 0.41009414 0.32250809 0.35156355 0.67269330 0.37419381 0.58183838 0.54005301 0.33324019 0.21447687 0.58189869 0.60679825 0.29381937 0.44694556 0.30045947 0.51414915 0.67080957 0.51222608 0.59695350 0.45266749 0.33416455 0.09905715 0.67538623 0.21888589 0.20910433 0.48638976 0.65840967 0.22885593 0.32392342 0.70717720 0.29086433 0.55722808 0.15555910 0.54551030 0.66029222 0.36038510 0.56746151 0.79597836 0.31326090 0.91933475 0.43717786 0.47805376 0.67039781 0.32849199 0.61518083 0.66867699 0.53304696 0.27568178 0.85936631 0.46311085 position of ions in cartesian coordinates (Angst): 4.72582260 2.11498080 4.94870180 5.71319240 4.49589590 4.10094140 3.22508090 3.51563550 6.72693300 3.74193810 5.81838380 5.40053010 3.33240190 2.14476870 5.81898690 6.06798250 2.93819370 4.46945560 3.00459470 5.14149150 6.70809570 5.12226080 5.96953500 4.52667490 3.34164550 0.99057150 6.75386230 2.18885890 2.09104330 4.86389760 6.58409670 2.28855930 3.23923420 7.07177200 2.90864330 5.57228080 1.55559100 5.45510300 6.60292220 3.60385100 5.67461510 7.95978360 3.13260900 9.19334750 4.37177860 4.78053760 6.70397810 3.28491990 6.15180830 6.68676990 5.33046960 2.75681780 8.59366310 4.63110850 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1351 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3740160E+03 (-0.1428102E+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 = 1066.46132732 -Hartree energ DENC = -2857.86653895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04518017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02071119 eigenvalues EBANDS = -267.36950852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.01598919 eV energy without entropy = 373.99527800 energy(sigma->0) = 374.00908546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707525E+03 (-0.3581060E+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 = 1066.46132732 -Hartree energ DENC = -2857.86653895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04518017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145633 eigenvalues EBANDS = -638.10275746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26348540 eV energy without entropy = 3.26202907 energy(sigma->0) = 3.26299995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000090E+03 (-0.9968306E+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 = 1066.46132732 -Hartree energ DENC = -2857.86653895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04518017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01409437 eigenvalues EBANDS = -738.12440265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74552176 eV energy without entropy = -96.75961613 energy(sigma->0) = -96.75021988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4527529E+01 (-0.4516864E+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 = 1066.46132732 -Hartree energ DENC = -2857.86653895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04518017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01726602 eigenvalues EBANDS = -742.65510332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27305078 eV energy without entropy = -101.29031679 energy(sigma->0) = -101.27880611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8895320E-01 (-0.8891639E-01) number of electron 50.0000112 magnetization augmentation part 2.7029012 magnetization Broyden mixing: rms(total) = 0.22710E+01 rms(broyden)= 0.22701E+01 rms(prec ) = 0.27745E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -2857.86653895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04518017 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01693858 eigenvalues EBANDS = -742.74372908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36200398 eV energy without entropy = -101.37894256 energy(sigma->0) = -101.36765017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8681167E+01 (-0.3100441E+01) number of electron 50.0000093 magnetization augmentation part 2.1335624 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 1.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -2959.91893361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89260343 PAW double counting = 3157.53936232 -3095.93517097 entropy T*S EENTRO = 0.01733485 eigenvalues EBANDS = -637.37251169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68083716 eV energy without entropy = -92.69817201 energy(sigma->0) = -92.68661545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8697987E+00 (-0.1710546E+00) number of electron 50.0000091 magnetization augmentation part 2.0479223 magnetization Broyden mixing: rms(total) = 0.47943E+00 rms(broyden)= 0.47937E+00 rms(prec ) = 0.58293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.1137 1.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -2986.22870847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07577042 PAW double counting = 4873.88975919 -4812.41088601 entropy T*S EENTRO = 0.01517241 eigenvalues EBANDS = -612.24862450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81103843 eV energy without entropy = -91.82621084 energy(sigma->0) = -91.81609590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3754692E+00 (-0.5445867E-01) number of electron 50.0000092 magnetization augmentation part 2.0665137 magnetization Broyden mixing: rms(total) = 0.16218E+00 rms(broyden)= 0.16217E+00 rms(prec ) = 0.22088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1929 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3001.82174472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38377223 PAW double counting = 5646.13142533 -5584.66565836 entropy T*S EENTRO = 0.01387484 eigenvalues EBANDS = -597.57371706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43556922 eV energy without entropy = -91.44944406 energy(sigma->0) = -91.44019417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8059634E-01 (-0.1315828E-01) number of electron 50.0000092 magnetization augmentation part 2.0687964 magnetization Broyden mixing: rms(total) = 0.42136E-01 rms(broyden)= 0.42115E-01 rms(prec ) = 0.84697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 2.4363 1.0970 1.0970 1.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3017.49483284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38681240 PAW double counting = 5945.22273715 -5883.81007898 entropy T*S EENTRO = 0.01384454 eigenvalues EBANDS = -582.76993366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35497288 eV energy without entropy = -91.36881742 energy(sigma->0) = -91.35958773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8160526E-02 (-0.4463411E-02) number of electron 50.0000092 magnetization augmentation part 2.0580987 magnetization Broyden mixing: rms(total) = 0.30186E-01 rms(broyden)= 0.30174E-01 rms(prec ) = 0.52802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6465 2.4826 2.4826 0.9479 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3027.32439856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77487773 PAW double counting = 5958.52536795 -5897.12788881 entropy T*S EENTRO = 0.01414062 eigenvalues EBANDS = -573.30538980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34681236 eV energy without entropy = -91.36095298 energy(sigma->0) = -91.35152590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4630043E-02 (-0.1284659E-02) number of electron 50.0000092 magnetization augmentation part 2.0655355 magnetization Broyden mixing: rms(total) = 0.14052E-01 rms(broyden)= 0.14043E-01 rms(prec ) = 0.29421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6685 2.8243 1.9702 1.9702 0.9422 1.1520 1.1520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3028.46461800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67974704 PAW double counting = 5878.99385124 -5817.54917177 entropy T*S EENTRO = 0.01407614 eigenvalues EBANDS = -572.12180556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35144240 eV energy without entropy = -91.36551854 energy(sigma->0) = -91.35613445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3052947E-02 (-0.2839822E-03) number of electron 50.0000092 magnetization augmentation part 2.0659387 magnetization Broyden mixing: rms(total) = 0.11274E-01 rms(broyden)= 0.11273E-01 rms(prec ) = 0.19171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8015 3.6912 2.5411 2.0847 1.1567 1.1567 0.9508 1.0291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3031.49287662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77990113 PAW double counting = 5895.99208293 -5834.54447496 entropy T*S EENTRO = 0.01406059 eigenvalues EBANDS = -569.19966693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35449535 eV energy without entropy = -91.36855594 energy(sigma->0) = -91.35918221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.3707544E-02 (-0.2059006E-03) number of electron 50.0000092 magnetization augmentation part 2.0626281 magnetization Broyden mixing: rms(total) = 0.45384E-02 rms(broyden)= 0.45335E-02 rms(prec ) = 0.86246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9099 4.6808 2.5748 2.1983 1.5740 1.1472 1.1472 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.24862713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80445456 PAW double counting = 5899.91048779 -5838.46612726 entropy T*S EENTRO = 0.01411034 eigenvalues EBANDS = -567.46897971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35820289 eV energy without entropy = -91.37231323 energy(sigma->0) = -91.36290634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3254273E-02 (-0.5187489E-04) number of electron 50.0000092 magnetization augmentation part 2.0631919 magnetization Broyden mixing: rms(total) = 0.26746E-02 rms(broyden)= 0.26733E-02 rms(prec ) = 0.46875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9658 5.7042 2.7135 2.3286 1.7077 0.9290 1.0578 1.0578 1.0968 1.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.65418312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79990511 PAW double counting = 5901.91335556 -5840.46808868 entropy T*S EENTRO = 0.01411742 eigenvalues EBANDS = -567.06304197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36145716 eV energy without entropy = -91.37557459 energy(sigma->0) = -91.36616297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1493746E-02 (-0.1213686E-04) number of electron 50.0000092 magnetization augmentation part 2.0628914 magnetization Broyden mixing: rms(total) = 0.23864E-02 rms(broyden)= 0.23861E-02 rms(prec ) = 0.35749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0231 6.3118 2.7977 2.1937 2.1937 1.1630 1.1630 0.9521 0.9521 1.2521 1.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.82148511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80294200 PAW double counting = 5902.39058069 -5840.94690427 entropy T*S EENTRO = 0.01411540 eigenvalues EBANDS = -566.89867815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36295091 eV energy without entropy = -91.37706630 energy(sigma->0) = -91.36765604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1187251E-02 (-0.2358479E-04) number of electron 50.0000092 magnetization augmentation part 2.0637150 magnetization Broyden mixing: rms(total) = 0.17114E-02 rms(broyden)= 0.17099E-02 rms(prec ) = 0.23345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 6.8530 3.2167 2.5284 2.0325 1.1573 1.1573 1.2026 0.9338 0.9338 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.68809216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79126874 PAW double counting = 5896.55040531 -5835.10434743 entropy T*S EENTRO = 0.01410075 eigenvalues EBANDS = -567.02395189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36413816 eV energy without entropy = -91.37823891 energy(sigma->0) = -91.36883841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1576436E-03 (-0.2099692E-05) number of electron 50.0000092 magnetization augmentation part 2.0637032 magnetization Broyden mixing: rms(total) = 0.12251E-02 rms(broyden)= 0.12250E-02 rms(prec ) = 0.16292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0449 7.1591 3.4967 2.5918 2.1165 1.6347 1.2571 1.2571 1.1430 1.1430 0.9469 0.9469 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.71294676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79247469 PAW double counting = 5898.09250072 -5836.64694957 entropy T*S EENTRO = 0.01410700 eigenvalues EBANDS = -566.99996039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36429580 eV energy without entropy = -91.37840280 energy(sigma->0) = -91.36899814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2539744E-03 (-0.7798686E-05) number of electron 50.0000092 magnetization augmentation part 2.0634382 magnetization Broyden mixing: rms(total) = 0.11524E-02 rms(broyden)= 0.11512E-02 rms(prec ) = 0.14911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0509 7.3716 4.1769 2.5292 2.5292 1.8484 1.1432 1.1432 1.0626 1.0626 0.9320 0.9320 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.69854941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79248238 PAW double counting = 5898.69152265 -5837.24611066 entropy T*S EENTRO = 0.01411501 eigenvalues EBANDS = -567.01448827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36454978 eV energy without entropy = -91.37866479 energy(sigma->0) = -91.36925478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5272715E-04 (-0.1105034E-05) number of electron 50.0000092 magnetization augmentation part 2.0634703 magnetization Broyden mixing: rms(total) = 0.50918E-03 rms(broyden)= 0.50909E-03 rms(prec ) = 0.65200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0405 7.6434 4.3602 2.6640 2.4871 1.9161 1.0689 1.0689 1.1653 1.1653 0.9413 0.9679 0.9679 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.67812841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79153542 PAW double counting = 5898.30772597 -5836.86216956 entropy T*S EENTRO = 0.01410955 eigenvalues EBANDS = -567.03415399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36460250 eV energy without entropy = -91.37871206 energy(sigma->0) = -91.36930569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.3187802E-04 (-0.1770113E-05) number of electron 50.0000092 magnetization augmentation part 2.0633703 magnetization Broyden mixing: rms(total) = 0.36686E-03 rms(broyden)= 0.36618E-03 rms(prec ) = 0.47587E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 7.7748 4.5995 2.7275 2.5230 1.7288 1.7288 0.9879 0.9879 1.1449 1.1449 1.1050 1.1050 0.9299 0.9299 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.69169325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79245431 PAW double counting = 5898.83581754 -5837.39049460 entropy T*S EENTRO = 0.01410750 eigenvalues EBANDS = -567.02130441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36463438 eV energy without entropy = -91.37874188 energy(sigma->0) = -91.36933688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1718805E-04 (-0.3707664E-06) number of electron 50.0000092 magnetization augmentation part 2.0633795 magnetization Broyden mixing: rms(total) = 0.40139E-03 rms(broyden)= 0.40134E-03 rms(prec ) = 0.50893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0349 7.9271 4.8927 2.9384 2.6085 2.0133 2.0133 0.9957 0.9957 1.1638 1.1638 1.1037 1.1037 0.9336 0.9336 0.8855 0.8855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.69144717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79238806 PAW double counting = 5898.89937451 -5837.45406866 entropy T*S EENTRO = 0.01410771 eigenvalues EBANDS = -567.02148454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36465157 eV energy without entropy = -91.37875928 energy(sigma->0) = -91.36935414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4200978E-05 (-0.1013191E-06) number of electron 50.0000092 magnetization augmentation part 2.0633795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.46132732 -Hartree energ DENC = -3033.69063473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79237377 PAW double counting = 5898.97522133 -5837.52991802 entropy T*S EENTRO = 0.01410899 eigenvalues EBANDS = -567.02228563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36465577 eV energy without entropy = -91.37876476 energy(sigma->0) = -91.36935877 -------------------------------------------------------------------------------------------------------- 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 -79.6961 2 -79.7274 3 -79.7456 4 -79.7538 5 -93.1560 6 -93.1434 7 -93.1723 8 -93.1473 9 -39.6768 10 -39.6621 11 -39.6729 12 -39.6340 13 -39.7176 14 -39.6982 15 -40.3953 16 -39.6723 17 -39.6614 18 -40.3957 E-fermi : -5.7065 XC(G=0): -2.6035 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3281 2.00000 2 -23.8073 2.00000 3 -23.8001 2.00000 4 -23.2573 2.00000 5 -14.3179 2.00000 6 -13.0905 2.00000 7 -13.0721 2.00000 8 -11.0976 2.00000 9 -10.2660 2.00000 10 -9.6381 2.00000 11 -9.3499 2.00000 12 -9.1953 2.00000 13 -9.1081 2.00000 14 -9.0765 2.00000 15 -8.7923 2.00000 16 -8.5508 2.00000 17 -8.1538 2.00000 18 -7.6704 2.00000 19 -7.5893 2.00000 20 -7.2047 2.00000 21 -7.0129 2.00000 22 -6.8703 2.00000 23 -6.2045 2.00243 24 -6.1738 2.00466 25 -5.8692 1.98682 26 0.1578 0.00000 27 0.3951 0.00000 28 0.5228 0.00000 29 0.5741 0.00000 30 0.7532 0.00000 31 1.2908 0.00000 32 1.4132 0.00000 33 1.4911 0.00000 34 1.5935 0.00000 35 1.7830 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3286 2.00000 2 -23.8077 2.00000 3 -23.8006 2.00000 4 -23.2579 2.00000 5 -14.3181 2.00000 6 -13.0907 2.00000 7 -13.0726 2.00000 8 -11.0981 2.00000 9 -10.2644 2.00000 10 -9.6403 2.00000 11 -9.3496 2.00000 12 -9.1967 2.00000 13 -9.1087 2.00000 14 -9.0769 2.00000 15 -8.7925 2.00000 16 -8.5513 2.00000 17 -8.1545 2.00000 18 -7.6708 2.00000 19 -7.5905 2.00000 20 -7.2061 2.00000 21 -7.0134 2.00000 22 -6.8713 2.00000 23 -6.2019 2.00257 24 -6.1743 2.00462 25 -5.8761 2.00264 26 0.2882 0.00000 27 0.3415 0.00000 28 0.5534 0.00000 29 0.6901 0.00000 30 0.7408 0.00000 31 0.9503 0.00000 32 1.3963 0.00000 33 1.5818 0.00000 34 1.6770 0.00000 35 1.7071 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-767.55267 81.29243 56.32118 1167.98342 n-local 14.95358 13.77193 15.37858 -0.47999 0.08117 0.90976 augment 7.61626 6.95552 8.01479 0.01435 0.05303 0.78252 Kinetic 749.73791 728.53231 762.43666 -1.85942 2.64052 23.72702 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1073926 -2.8570289 -3.1005574 -0.0719752 0.0689260 -0.1454026 in kB -4.9785939 -4.5774669 -4.9676428 -0.1153170 0.1104317 -0.2329607 external PRESSURE = -4.8412346 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 ----------------------------------------------------------------------------------------------- -.350E+02 0.184E+03 0.575E+02 0.362E+02 -.201E+03 -.653E+02 -.114E+01 0.166E+02 0.778E+01 0.532E-04 0.651E-03 0.368E-03 -.132E+03 -.442E+02 0.151E+03 0.136E+03 0.461E+02 -.167E+03 -.454E+01 -.181E+01 0.160E+02 0.249E-03 0.215E-03 -.482E-03 0.846E+02 0.553E+02 -.184E+03 -.823E+02 -.609E+02 0.202E+03 -.234E+01 0.544E+01 -.182E+02 -.647E-04 -.777E-04 0.689E-03 0.918E+02 -.159E+03 0.206E+02 -.105E+03 0.169E+03 -.290E+02 0.130E+02 -.102E+02 0.857E+01 0.183E-03 -.129E-04 0.645E-05 0.114E+03 0.137E+03 -.201E+02 -.117E+03 -.140E+03 0.200E+02 0.249E+01 0.246E+01 0.140E+00 -.841E-03 0.618E-03 0.101E-02 -.165E+03 0.813E+02 0.415E+02 0.168E+03 -.826E+02 -.416E+02 -.341E+01 0.119E+01 0.137E+00 0.579E-03 0.126E-02 -.443E-03 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--------------------------------------------------- free energy TOTEN = -91.3646557718 eV energy without entropy= -91.3787647595 energy(sigma->0) = -91.36935877 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.974 0.005 4.214 2 1.234 2.978 0.005 4.217 3 1.236 2.973 0.005 4.214 4 1.236 2.974 0.005 4.215 5 0.672 0.953 0.304 1.930 6 0.671 0.955 0.307 1.933 7 0.673 0.957 0.306 1.936 8 0.672 0.957 0.307 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 158.921 User time (sec): 158.014 System time (sec): 0.908 Elapsed time (sec): 159.094 Maximum memory used (kb): 887836. Average memory used (kb): N/A Minor page faults: 175886 Major page faults: 0 Voluntary context switches: 2313