vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:15:41 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 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.568 0.452 0.401- 6 1.64 8 1.64 3 0.323 0.349 0.678- 7 1.65 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.336 0.097 0.671- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.356 0.568 0.798- 7 1.49 15 0.319 0.906 0.426- 18 0.75 16 0.474 0.676 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.287 0.856 0.473- 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) 0.472045070 0.216294730 0.494040020 0.568236470 0.452201150 0.401409990 0.323194620 0.349244020 0.677669030 0.374824860 0.578006890 0.543018820 0.333476220 0.215466590 0.582135970 0.605556900 0.298080330 0.444508190 0.299352550 0.511977450 0.672879290 0.510680780 0.597474190 0.452395070 0.335588180 0.097109220 0.671477150 0.218208800 0.212711790 0.487742910 0.659502830 0.229215710 0.324641960 0.704520360 0.302107600 0.555875050 0.154061670 0.541007070 0.659410800 0.355722410 0.568277800 0.798412970 0.318644790 0.905565450 0.426374250 0.474171950 0.675613040 0.331851440 0.614921130 0.665848430 0.533993560 0.287376510 0.856316460 0.473221210 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) 0.47204507 0.21629473 0.49404002 0.56823647 0.45220115 0.40140999 0.32319462 0.34924402 0.67766903 0.37482486 0.57800689 0.54301882 0.33347622 0.21546659 0.58213597 0.60555690 0.29808033 0.44450819 0.29935255 0.51197745 0.67287929 0.51068078 0.59747419 0.45239507 0.33558818 0.09710922 0.67147715 0.21820880 0.21271179 0.48774291 0.65950283 0.22921571 0.32464196 0.70452036 0.30210760 0.55587505 0.15406167 0.54100707 0.65941080 0.35572241 0.56827780 0.79841297 0.31864479 0.90556545 0.42637425 0.47417195 0.67561304 0.33185144 0.61492113 0.66584843 0.53399356 0.28737651 0.85631646 0.47322121 position of ions in cartesian coordinates (Angst): 4.72045070 2.16294730 4.94040020 5.68236470 4.52201150 4.01409990 3.23194620 3.49244020 6.77669030 3.74824860 5.78006890 5.43018820 3.33476220 2.15466590 5.82135970 6.05556900 2.98080330 4.44508190 2.99352550 5.11977450 6.72879290 5.10680780 5.97474190 4.52395070 3.35588180 0.97109220 6.71477150 2.18208800 2.12711790 4.87742910 6.59502830 2.29215710 3.24641960 7.04520360 3.02107600 5.55875050 1.54061670 5.41007070 6.59410800 3.55722410 5.68277800 7.98412970 3.18644790 9.05565450 4.26374250 4.74171950 6.75613040 3.31851440 6.14921130 6.65848430 5.33993560 2.87376510 8.56316460 4.73221210 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1336 Maximum index for augmentation-charges 4065 (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) : 0.3743058E+03 (-0.1428245E+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 = 1069.80231912 -Hartree energ DENC = -2861.01497803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06596939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01936959 eigenvalues EBANDS = -267.29168874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.30580932 eV energy without entropy = 374.28643974 energy(sigma->0) = 374.29935280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3710570E+03 (-0.3583325E+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 = 1069.80231912 -Hartree energ DENC = -2861.01497803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06596939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146404 eigenvalues EBANDS = -638.33079147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24880104 eV energy without entropy = 3.24733700 energy(sigma->0) = 3.24831303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9999236E+02 (-0.9966161E+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 = 1069.80231912 -Hartree energ DENC = -2861.01497803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06596939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01456773 eigenvalues EBANDS = -738.33625056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74355435 eV energy without entropy = -96.75812208 energy(sigma->0) = -96.74841026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4529738E+01 (-0.4519294E+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 = 1069.80231912 -Hartree energ DENC = -2861.01497803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06596939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830323 eigenvalues EBANDS = -742.86972398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27329227 eV energy without entropy = -101.29159550 energy(sigma->0) = -101.27939334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8860917E-01 (-0.8856853E-01) number of electron 49.9999956 magnetization augmentation part 2.7012687 magnetization Broyden mixing: rms(total) = 0.22718E+01 rms(broyden)= 0.22709E+01 rms(prec ) = 0.27753E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -2861.01497803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06596939 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01793722 eigenvalues EBANDS = -742.95796714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36190144 eV energy without entropy = -101.37983866 energy(sigma->0) = -101.36788051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8679196E+01 (-0.3096152E+01) number of electron 49.9999959 magnetization augmentation part 2.1323895 magnetization Broyden mixing: rms(total) = 0.11922E+01 rms(broyden)= 0.11919E+01 rms(prec ) = 0.13247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -2963.05489490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91187488 PAW double counting = 3158.31359663 -3096.70767669 entropy T*S EENTRO = 0.01779224 eigenvalues EBANDS = -637.60086827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68270581 eV energy without entropy = -92.70049804 energy(sigma->0) = -92.68863655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8725531E+00 (-0.1721578E+00) number of electron 49.9999960 magnetization augmentation part 2.0466533 magnetization Broyden mixing: rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00 rms(prec ) = 0.58329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1118 1.4410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -2989.43572219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09782529 PAW double counting = 4878.59874797 -4817.11845913 entropy T*S EENTRO = 0.01559311 eigenvalues EBANDS = -612.40560807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81015270 eV energy without entropy = -91.82574581 energy(sigma->0) = -91.81535041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3760301E+00 (-0.5437360E-01) number of electron 49.9999961 magnetization augmentation part 2.0653024 magnetization Broyden mixing: rms(total) = 0.16286E+00 rms(broyden)= 0.16285E+00 rms(prec ) = 0.22166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1950 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3005.08843765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40578213 PAW double counting = 5650.15941379 -5588.69204131 entropy T*S EENTRO = 0.01425087 eigenvalues EBANDS = -597.67056075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43412260 eV energy without entropy = -91.44837347 energy(sigma->0) = -91.43887289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8130334E-01 (-0.1312445E-01) number of electron 49.9999961 magnetization augmentation part 2.0675597 magnetization Broyden mixing: rms(total) = 0.42374E-01 rms(broyden)= 0.42354E-01 rms(prec ) = 0.85126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 2.4346 1.0964 1.0964 1.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3020.80719201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40962268 PAW double counting = 5952.30558449 -5890.89120651 entropy T*S EENTRO = 0.01421713 eigenvalues EBANDS = -582.82131534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35281926 eV energy without entropy = -91.36703639 energy(sigma->0) = -91.35755830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8251727E-02 (-0.4441336E-02) number of electron 49.9999961 magnetization augmentation part 2.0570161 magnetization Broyden mixing: rms(total) = 0.29943E-01 rms(broyden)= 0.29931E-01 rms(prec ) = 0.52782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 2.4713 2.4713 0.9470 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3030.64838360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79563123 PAW double counting = 5964.29416707 -5902.89491945 entropy T*S EENTRO = 0.01456293 eigenvalues EBANDS = -573.34309602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34456753 eV energy without entropy = -91.35913046 energy(sigma->0) = -91.34942184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4375798E-02 (-0.1181351E-02) number of electron 49.9999961 magnetization augmentation part 2.0637883 magnetization Broyden mixing: rms(total) = 0.13141E-01 rms(broyden)= 0.13133E-01 rms(prec ) = 0.29154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 2.8089 1.9410 1.9410 0.9501 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3031.86626755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70767751 PAW double counting = 5886.99219696 -5825.54752431 entropy T*S EENTRO = 0.01449925 eigenvalues EBANDS = -572.08699551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34894333 eV energy without entropy = -91.36344258 energy(sigma->0) = -91.35377641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3234449E-02 (-0.2940400E-03) number of electron 49.9999961 magnetization augmentation part 2.0645952 magnetization Broyden mixing: rms(total) = 0.11322E-01 rms(broyden)= 0.11321E-01 rms(prec ) = 0.19354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7680 3.5402 2.5494 2.0047 0.9920 0.9920 1.1490 1.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3034.86965376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80302854 PAW double counting = 5901.29871302 -5839.84945067 entropy T*S EENTRO = 0.01446028 eigenvalues EBANDS = -569.18674550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35217778 eV energy without entropy = -91.36663806 energy(sigma->0) = -91.35699787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3588973E-02 (-0.1405508E-03) number of electron 49.9999961 magnetization augmentation part 2.0621723 magnetization Broyden mixing: rms(total) = 0.41332E-02 rms(broyden)= 0.41301E-02 rms(prec ) = 0.86629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 4.4339 2.5654 2.1425 1.3542 0.9481 1.0345 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3036.43980193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81792431 PAW double counting = 5902.46316720 -5841.01509838 entropy T*S EENTRO = 0.01450745 eigenvalues EBANDS = -567.63393572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35576675 eV energy without entropy = -91.37027421 energy(sigma->0) = -91.36060257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3079106E-02 (-0.5426927E-04) number of electron 49.9999961 magnetization augmentation part 2.0615971 magnetization Broyden mixing: rms(total) = 0.36751E-02 rms(broyden)= 0.36733E-02 rms(prec ) = 0.58389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 5.4105 2.6687 2.2931 1.4840 0.9266 1.1118 1.1118 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.06694418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82564639 PAW double counting = 5908.50403498 -5847.05714686 entropy T*S EENTRO = 0.01453255 eigenvalues EBANDS = -567.01643906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35884586 eV energy without entropy = -91.37337841 energy(sigma->0) = -91.36369004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1660981E-02 (-0.1487095E-04) number of electron 49.9999961 magnetization augmentation part 2.0612734 magnetization Broyden mixing: rms(total) = 0.32664E-02 rms(broyden)= 0.32661E-02 rms(prec ) = 0.46143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0174 6.3694 2.8908 2.4043 2.0077 1.1911 1.1911 0.9567 0.9567 1.1033 1.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.25961008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82879071 PAW double counting = 5909.16680710 -5847.72141130 entropy T*S EENTRO = 0.01451632 eigenvalues EBANDS = -566.82706991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36050684 eV energy without entropy = -91.37502316 energy(sigma->0) = -91.36534561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1317604E-02 (-0.3385076E-04) number of electron 49.9999961 magnetization augmentation part 2.0625465 magnetization Broyden mixing: rms(total) = 0.20904E-02 rms(broyden)= 0.20882E-02 rms(prec ) = 0.28221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0208 6.8703 3.2250 2.5427 1.9883 1.1592 1.1592 0.9508 0.9508 1.2076 1.0872 1.0872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.11186731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81427328 PAW double counting = 5902.36808392 -5840.91986045 entropy T*S EENTRO = 0.01449513 eigenvalues EBANDS = -566.96441934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36182444 eV energy without entropy = -91.37631958 energy(sigma->0) = -91.36665616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3123802E-03 (-0.8344721E-05) number of electron 49.9999961 magnetization augmentation part 2.0623847 magnetization Broyden mixing: rms(total) = 0.12150E-02 rms(broyden)= 0.12142E-02 rms(prec ) = 0.16196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0108 7.0255 3.4584 2.6325 2.2049 1.6846 1.1257 1.1257 1.1162 1.1162 0.9183 0.9183 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.14042328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81605887 PAW double counting = 5904.34757959 -5842.90014634 entropy T*S EENTRO = 0.01451523 eigenvalues EBANDS = -566.93719121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36213682 eV energy without entropy = -91.37665205 energy(sigma->0) = -91.36697523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2397134E-03 (-0.3972967E-05) number of electron 49.9999961 magnetization augmentation part 2.0623037 magnetization Broyden mixing: rms(total) = 0.11131E-02 rms(broyden)= 0.11129E-02 rms(prec ) = 0.13877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0432 7.3279 4.1765 2.6612 2.4270 1.8603 1.1706 1.1706 1.0902 1.0902 0.9162 0.9060 0.8822 0.8822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.10295204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81445917 PAW double counting = 5903.67569449 -5842.22801407 entropy T*S EENTRO = 0.01451516 eigenvalues EBANDS = -566.97354957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36237654 eV energy without entropy = -91.37689170 energy(sigma->0) = -91.36721492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6151621E-04 (-0.8937283E-06) number of electron 49.9999961 magnetization augmentation part 2.0621535 magnetization Broyden mixing: rms(total) = 0.53013E-03 rms(broyden)= 0.52999E-03 rms(prec ) = 0.68852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0335 7.5767 4.3321 2.7479 2.3901 1.8531 1.0200 1.0200 1.1643 1.1643 1.0851 1.0851 1.0861 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.10673352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81498719 PAW double counting = 5904.39465492 -5842.94725220 entropy T*S EENTRO = 0.01451218 eigenvalues EBANDS = -566.97007693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36243805 eV energy without entropy = -91.37695023 energy(sigma->0) = -91.36727545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3585508E-04 (-0.1644819E-05) number of electron 49.9999961 magnetization augmentation part 2.0622019 magnetization Broyden mixing: rms(total) = 0.43289E-03 rms(broyden)= 0.43220E-03 rms(prec ) = 0.56201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0091 7.7675 4.5788 2.6375 2.6375 1.8261 1.5702 0.9721 0.9721 1.1429 1.1429 1.1164 1.1164 0.9349 0.9349 0.7870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.10416490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81489106 PAW double counting = 5904.43111282 -5842.98370052 entropy T*S EENTRO = 0.01450606 eigenvalues EBANDS = -566.97258874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36247391 eV energy without entropy = -91.37697997 energy(sigma->0) = -91.36730926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1150239E-04 (-0.3097893E-06) number of electron 49.9999961 magnetization augmentation part 2.0621738 magnetization Broyden mixing: rms(total) = 0.37909E-03 rms(broyden)= 0.37906E-03 rms(prec ) = 0.48014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9629 7.8451 4.6131 2.7265 2.5483 1.7342 1.7342 1.0154 1.0154 1.1920 1.1920 1.1296 1.1296 0.9362 0.9362 0.8291 0.8291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.10725904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81509584 PAW double counting = 5904.66946378 -5843.22217201 entropy T*S EENTRO = 0.01450813 eigenvalues EBANDS = -566.96959242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36248541 eV energy without entropy = -91.37699354 energy(sigma->0) = -91.36732145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.4360250E-05 (-0.1588739E-06) number of electron 49.9999961 magnetization augmentation part 2.0621738 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.80231912 -Hartree energ DENC = -3037.10721011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81509229 PAW double counting = 5904.73537849 -5843.28810840 entropy T*S EENTRO = 0.01450963 eigenvalues EBANDS = -566.96962199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36248977 eV energy without entropy = -91.37699940 energy(sigma->0) = -91.36732631 -------------------------------------------------------------------------------------------------------- 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 -79.7023 2 -79.7099 3 -79.7209 4 -79.7659 5 -93.1385 6 -93.1367 7 -93.1639 8 -93.1562 9 -39.6786 10 -39.6604 11 -39.6914 12 -39.6384 13 -39.6962 14 -39.6945 15 -40.4427 16 -39.6856 17 -39.6790 18 -40.4472 E-fermi : -5.7233 XC(G=0): -2.5990 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3285 2.00000 2 -23.8064 2.00000 3 -23.7982 2.00000 4 -23.2534 2.00000 5 -14.3011 2.00000 6 -13.1164 2.00000 7 -13.0097 2.00000 8 -11.0734 2.00000 9 -10.2819 2.00000 10 -9.6612 2.00000 11 -9.3986 2.00000 12 -9.1792 2.00000 13 -9.1553 2.00000 14 -9.0536 2.00000 15 -8.8041 2.00000 16 -8.5047 2.00000 17 -8.1289 2.00000 18 -7.6828 2.00000 19 -7.6404 2.00000 20 -7.1761 2.00000 21 -6.9696 2.00000 22 -6.8637 2.00000 23 -6.2189 2.00256 24 -6.1788 2.00591 25 -5.8857 1.98615 26 0.1829 0.00000 27 0.3957 0.00000 28 0.5190 0.00000 29 0.5726 0.00000 30 0.7474 0.00000 31 1.2969 0.00000 32 1.4093 0.00000 33 1.5010 0.00000 34 1.5734 0.00000 35 1.7766 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3289 2.00000 2 -23.8068 2.00000 3 -23.7987 2.00000 4 -23.2540 2.00000 5 -14.3014 2.00000 6 -13.1169 2.00000 7 -13.0099 2.00000 8 -11.0740 2.00000 9 -10.2802 2.00000 10 -9.6634 2.00000 11 -9.3983 2.00000 12 -9.1805 2.00000 13 -9.1559 2.00000 14 -9.0540 2.00000 15 -8.8043 2.00000 16 -8.5052 2.00000 17 -8.1296 2.00000 18 -7.6833 2.00000 19 -7.6414 2.00000 20 -7.1773 2.00000 21 -6.9703 2.00000 22 -6.8647 2.00000 23 -6.2164 2.00270 24 -6.1783 2.00597 25 -5.8931 2.00308 26 0.3070 0.00000 27 0.3431 0.00000 28 0.5637 0.00000 29 0.6841 0.00000 30 0.7313 0.00000 31 0.9613 0.00000 32 1.4085 0.00000 33 1.5374 0.00000 34 1.6781 0.00000 35 1.7010 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3624897717 eV energy without entropy= -91.3769993972 energy(sigma->0) = -91.36732631 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.217 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.217 5 0.673 0.956 0.305 1.934 6 0.671 0.957 0.307 1.935 7 0.673 0.957 0.307 1.937 8 0.672 0.956 0.306 1.934 9 0.153 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 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 160.145 User time (sec): 159.341 System time (sec): 0.804 Elapsed time (sec): 160.244 Maximum memory used (kb): 886608. Average memory used (kb): N/A Minor page faults: 169439 Major page faults: 0 Voluntary context switches: 2260