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 08:49:37 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 0.220 0.494- 6 1.64 5 1.64 2 0.589 0.455 0.426- 8 1.64 6 1.64 3 0.315 0.352 0.670- 7 1.64 5 1.64 4 0.367 0.572 0.525- 8 1.64 7 1.65 5 0.332 0.217 0.578- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.613 0.295 0.453- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.299 0.515 0.664- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.509 0.596 0.445- 16 1.49 17 1.49 2 1.64 4 1.64 9 0.334 0.100 0.670- 5 1.49 10 0.221 0.209 0.479- 5 1.49 11 0.664 0.232 0.327- 6 1.49 12 0.711 0.279 0.565- 6 1.49 13 0.155 0.552 0.659- 7 1.49 14 0.367 0.571 0.783- 7 1.49 15 0.313 0.917 0.476- 18 0.75 16 0.474 0.652 0.312- 8 1.49 17 0.596 0.688 0.523- 8 1.49 18 0.276 0.852 0.482- 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) 0.472956530 0.219777320 0.493659220 0.588943100 0.454711010 0.426051010 0.315266240 0.351635350 0.670247830 0.367493850 0.572486300 0.525460770 0.331893640 0.216625040 0.577908600 0.613337580 0.294628440 0.453074310 0.298771270 0.515022830 0.663655490 0.508936510 0.596432220 0.445435750 0.334321620 0.099737440 0.669505060 0.220981760 0.209179530 0.478706670 0.663538420 0.232252060 0.327266920 0.711398780 0.279200430 0.564859890 0.154647530 0.551585580 0.658811710 0.367486900 0.571013440 0.783367930 0.313321290 0.916686000 0.476119060 0.474343010 0.651552160 0.311909270 0.595986250 0.688394210 0.523489970 0.276461920 0.851598510 0.481528300 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) 0.47295653 0.21977732 0.49365922 0.58894310 0.45471101 0.42605101 0.31526624 0.35163535 0.67024783 0.36749385 0.57248630 0.52546077 0.33189364 0.21662504 0.57790860 0.61333758 0.29462844 0.45307431 0.29877127 0.51502283 0.66365549 0.50893651 0.59643222 0.44543575 0.33432162 0.09973744 0.66950506 0.22098176 0.20917953 0.47870667 0.66353842 0.23225206 0.32726692 0.71139878 0.27920043 0.56485989 0.15464753 0.55158558 0.65881171 0.36748690 0.57101344 0.78336793 0.31332129 0.91668600 0.47611906 0.47434301 0.65155216 0.31190927 0.59598625 0.68839421 0.52348997 0.27646192 0.85159851 0.48152830 position of ions in cartesian coordinates (Angst): 4.72956530 2.19777320 4.93659220 5.88943100 4.54711010 4.26051010 3.15266240 3.51635350 6.70247830 3.67493850 5.72486300 5.25460770 3.31893640 2.16625040 5.77908600 6.13337580 2.94628440 4.53074310 2.98771270 5.15022830 6.63655490 5.08936510 5.96432220 4.45435750 3.34321620 0.99737440 6.69505060 2.20981760 2.09179530 4.78706670 6.63538420 2.32252060 3.27266920 7.11398780 2.79200430 5.64859890 1.54647530 5.51585580 6.58811710 3.67486900 5.71013440 7.83367930 3.13321290 9.16686000 4.76119060 4.74343010 6.51552160 3.11909270 5.95986250 6.88394210 5.23489970 2.76461920 8.51598510 4.81528300 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4062 (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) : 0.3741761E+03 (-0.1428215E+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 = 1078.46275779 -Hartree energ DENC = -2869.68914844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07185571 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00380747 eigenvalues EBANDS = -267.39798756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.17610296 eV energy without entropy = 374.17229549 energy(sigma->0) = 374.17483380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3701832E+03 (-0.3578545E+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 = 1078.46275779 -Hartree energ DENC = -2869.68914844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07185571 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00204273 eigenvalues EBANDS = -637.57941861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.99290717 eV energy without entropy = 3.99086443 energy(sigma->0) = 3.99222626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1005274E+03 (-0.1001980E+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 = 1078.46275779 -Hartree energ DENC = -2869.68914844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07185571 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01381192 eigenvalues EBANDS = -738.11855645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53446148 eV energy without entropy = -96.54827340 energy(sigma->0) = -96.53906546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4720222E+01 (-0.4708243E+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 = 1078.46275779 -Hartree energ DENC = -2869.68914844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07185571 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01689126 eigenvalues EBANDS = -742.84185803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25468372 eV energy without entropy = -101.27157498 energy(sigma->0) = -101.26031414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9294177E-01 (-0.9289066E-01) number of electron 49.9999929 magnetization augmentation part 2.7052701 magnetization Broyden mixing: rms(total) = 0.22724E+01 rms(broyden)= 0.22715E+01 rms(prec ) = 0.27757E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -2869.68914844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07185571 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01660946 eigenvalues EBANDS = -742.93451800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34762549 eV energy without entropy = -101.36423496 energy(sigma->0) = -101.35316198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8692856E+01 (-0.3100736E+01) number of electron 49.9999940 magnetization augmentation part 2.1369383 magnetization Broyden mixing: rms(total) = 0.11883E+01 rms(broyden)= 0.11880E+01 rms(prec ) = 0.13203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -2971.85068509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91592101 PAW double counting = 3158.59829580 -3096.99622334 entropy T*S EENTRO = 0.01879436 eigenvalues EBANDS = -637.43878139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65476967 eV energy without entropy = -92.67356404 energy(sigma->0) = -92.66103446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8613040E+00 (-0.1721534E+00) number of electron 49.9999941 magnetization augmentation part 2.0506301 magnetization Broyden mixing: rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00 rms(prec ) = 0.58272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 1.1148 1.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -2998.34850955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10107027 PAW double counting = 4875.66778954 -4814.19579159 entropy T*S EENTRO = 0.01623892 eigenvalues EBANDS = -612.13217227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79346569 eV energy without entropy = -91.80970462 energy(sigma->0) = -91.79887867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3736011E+00 (-0.5353868E-01) number of electron 49.9999941 magnetization augmentation part 2.0689253 magnetization Broyden mixing: rms(total) = 0.16243E+00 rms(broyden)= 0.16242E+00 rms(prec ) = 0.22099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1949 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3013.91409645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40302338 PAW double counting = 5646.71082869 -5585.25156708 entropy T*S EENTRO = 0.01429901 eigenvalues EBANDS = -597.48026114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41986461 eV energy without entropy = -91.43416362 energy(sigma->0) = -91.42463095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8077432E-01 (-0.1320828E-01) number of electron 49.9999941 magnetization augmentation part 2.0713751 magnetization Broyden mixing: rms(total) = 0.42016E-01 rms(broyden)= 0.41995E-01 rms(prec ) = 0.84425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 2.4538 1.0979 1.0979 1.7066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3029.55971844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40348197 PAW double counting = 5947.46122696 -5886.05437929 entropy T*S EENTRO = 0.01408223 eigenvalues EBANDS = -582.70169270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33909029 eV energy without entropy = -91.35317251 energy(sigma->0) = -91.34378436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8231666E-02 (-0.4539250E-02) number of electron 49.9999941 magnetization augmentation part 2.0605884 magnetization Broyden mixing: rms(total) = 0.30305E-01 rms(broyden)= 0.30293E-01 rms(prec ) = 0.52609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 2.5044 2.5044 0.9549 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3039.55822170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79736029 PAW double counting = 5958.97513084 -5897.58356052 entropy T*S EENTRO = 0.01447695 eigenvalues EBANDS = -573.07395347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33085862 eV energy without entropy = -91.34533557 energy(sigma->0) = -91.33568427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4918571E-02 (-0.1472484E-02) number of electron 49.9999941 magnetization augmentation part 2.0686351 magnetization Broyden mixing: rms(total) = 0.15569E-01 rms(broyden)= 0.15560E-01 rms(prec ) = 0.30060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6778 2.8413 1.9916 1.9916 0.9417 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3040.57144815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68979859 PAW double counting = 5873.60326856 -5812.16208885 entropy T*S EENTRO = 0.01446220 eigenvalues EBANDS = -572.00767854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33577719 eV energy without entropy = -91.35023940 energy(sigma->0) = -91.34059793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2827763E-02 (-0.2858419E-03) number of electron 49.9999941 magnetization augmentation part 2.0686316 magnetization Broyden mixing: rms(total) = 0.11241E-01 rms(broyden)= 0.11240E-01 rms(prec ) = 0.19134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8420 3.8929 2.5508 2.1299 1.1655 1.1655 0.9432 1.0459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3043.57614189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79576763 PAW double counting = 5896.87125962 -5835.42934504 entropy T*S EENTRO = 0.01442854 eigenvalues EBANDS = -569.11248279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33860496 eV energy without entropy = -91.35303349 energy(sigma->0) = -91.34341447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3737454E-02 (-0.2691697E-03) number of electron 49.9999941 magnetization augmentation part 2.0647711 magnetization Broyden mixing: rms(total) = 0.55933E-02 rms(broyden)= 0.55874E-02 rms(prec ) = 0.93481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8278 4.2026 2.4651 2.2337 1.4113 0.9622 1.0487 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.48880117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82675262 PAW double counting = 5901.95742676 -5840.51957444 entropy T*S EENTRO = 0.01451041 eigenvalues EBANDS = -567.23056558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34234241 eV energy without entropy = -91.35685282 energy(sigma->0) = -91.34717921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3335670E-02 (-0.9596337E-04) number of electron 49.9999941 magnetization augmentation part 2.0666829 magnetization Broyden mixing: rms(total) = 0.29721E-02 rms(broyden)= 0.29695E-02 rms(prec ) = 0.51199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 5.7652 2.7081 2.4189 1.7913 1.1166 1.1166 0.9183 1.0066 1.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.59840556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80927431 PAW double counting = 5900.16896394 -5838.72769684 entropy T*S EENTRO = 0.01458128 eigenvalues EBANDS = -567.11030419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34567808 eV energy without entropy = -91.36025936 energy(sigma->0) = -91.35053851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1354669E-02 (-0.1968521E-04) number of electron 49.9999941 magnetization augmentation part 2.0661592 magnetization Broyden mixing: rms(total) = 0.21025E-02 rms(broyden)= 0.21019E-02 rms(prec ) = 0.33892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9249 6.0287 2.7428 2.1234 2.1234 1.1415 1.1415 0.9519 0.9519 1.0220 1.0220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.87673337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81630780 PAW double counting = 5903.41821337 -5841.97979165 entropy T*S EENTRO = 0.01458071 eigenvalues EBANDS = -566.83751859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34703275 eV energy without entropy = -91.36161345 energy(sigma->0) = -91.35189298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.8220828E-03 (-0.1371010E-04) number of electron 49.9999941 magnetization augmentation part 2.0662090 magnetization Broyden mixing: rms(total) = 0.10336E-02 rms(broyden)= 0.10322E-02 rms(prec ) = 0.19166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 6.8525 3.2258 2.5097 2.0314 1.3120 1.1543 1.1543 0.9584 0.9584 1.0162 1.0162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.79593106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80923120 PAW double counting = 5900.09448986 -5838.65461024 entropy T*S EENTRO = 0.01452970 eigenvalues EBANDS = -566.91347327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34785483 eV energy without entropy = -91.36238453 energy(sigma->0) = -91.35269807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.5572272E-03 (-0.5408221E-05) number of electron 49.9999941 magnetization augmentation part 2.0660465 magnetization Broyden mixing: rms(total) = 0.12119E-02 rms(broyden)= 0.12117E-02 rms(prec ) = 0.16141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9690 7.0389 3.3848 2.5540 2.0647 1.6824 1.1443 1.1443 0.9429 0.9429 0.9384 0.9384 0.8522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.81616170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81030708 PAW double counting = 5901.04879166 -5839.60934442 entropy T*S EENTRO = 0.01453249 eigenvalues EBANDS = -566.89444616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34841206 eV energy without entropy = -91.36294454 energy(sigma->0) = -91.35325622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1249046E-03 (-0.9768703E-06) number of electron 49.9999941 magnetization augmentation part 2.0660829 magnetization Broyden mixing: rms(total) = 0.69640E-03 rms(broyden)= 0.69633E-03 rms(prec ) = 0.95328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0897 7.4351 4.1882 2.5726 2.5726 1.7860 1.0918 1.0918 1.1632 1.1632 1.1795 1.0216 0.9501 0.9501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.79440180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80916396 PAW double counting = 5900.02395811 -5838.58422717 entropy T*S EENTRO = 0.01454538 eigenvalues EBANDS = -566.91548442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34853696 eV energy without entropy = -91.36308234 energy(sigma->0) = -91.35338542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.1537333E-03 (-0.3658373E-05) number of electron 49.9999941 magnetization augmentation part 2.0660711 magnetization Broyden mixing: rms(total) = 0.59457E-03 rms(broyden)= 0.59375E-03 rms(prec ) = 0.76627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.5579 4.4058 2.5707 2.5707 1.8492 1.1094 1.1094 1.1613 1.1613 1.2005 0.9533 0.9533 0.9487 0.8270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.76567181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80796482 PAW double counting = 5899.15928406 -5837.71954358 entropy T*S EENTRO = 0.01456418 eigenvalues EBANDS = -566.94319735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34869070 eV energy without entropy = -91.36325488 energy(sigma->0) = -91.35354542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1021917E-04 (-0.2886380E-06) number of electron 49.9999941 magnetization augmentation part 2.0660395 magnetization Broyden mixing: rms(total) = 0.35456E-03 rms(broyden)= 0.35454E-03 rms(prec ) = 0.46101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0089 7.6713 4.5244 2.6446 2.5243 1.9133 1.2407 1.2407 1.0676 1.0676 1.1306 1.1306 1.1419 0.9678 0.9678 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.77827811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80876573 PAW double counting = 5899.59505023 -5838.15544645 entropy T*S EENTRO = 0.01455409 eigenvalues EBANDS = -566.93125539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34870092 eV energy without entropy = -91.36325501 energy(sigma->0) = -91.35355228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1515901E-04 (-0.6105498E-06) number of electron 49.9999941 magnetization augmentation part 2.0659787 magnetization Broyden mixing: rms(total) = 0.20784E-03 rms(broyden)= 0.20717E-03 rms(prec ) = 0.27634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 7.8642 4.8061 2.8808 2.4825 1.9799 1.9799 1.1826 1.1826 1.1351 1.1351 0.9830 0.9830 0.9595 0.9595 0.9222 0.9222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.78714102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80928443 PAW double counting = 5899.75219773 -5838.31270718 entropy T*S EENTRO = 0.01454488 eigenvalues EBANDS = -566.92280389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34871607 eV energy without entropy = -91.36326095 energy(sigma->0) = -91.35356437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.9425869E-05 (-0.1309011E-06) number of electron 49.9999941 magnetization augmentation part 2.0659787 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.46275779 -Hartree energ DENC = -3045.78364253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80906924 PAW double counting = 5899.70635320 -5838.26684107 entropy T*S EENTRO = 0.01454835 eigenvalues EBANDS = -566.92612169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34872550 eV energy without entropy = -91.36327385 energy(sigma->0) = -91.35357495 -------------------------------------------------------------------------------------------------------- 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 -79.6926 2 -79.7152 3 -79.7260 4 -79.7391 5 -93.1478 6 -93.1613 7 -93.1811 8 -93.1428 9 -39.6946 10 -39.6592 11 -39.6422 12 -39.6145 13 -39.7277 14 -39.7251 15 -40.4595 16 -39.6755 17 -39.6665 18 -40.4571 E-fermi : -5.7002 XC(G=0): -2.5985 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3296 2.00000 2 -23.8004 2.00000 3 -23.7875 2.00000 4 -23.2405 2.00000 5 -14.3213 2.00000 6 -13.0962 2.00000 7 -13.0761 2.00000 8 -11.1010 2.00000 9 -10.2716 2.00000 10 -9.5990 2.00000 11 -9.3088 2.00000 12 -9.2121 2.00000 13 -9.1822 2.00000 14 -9.0764 2.00000 15 -8.7493 2.00000 16 -8.6301 2.00000 17 -8.1849 2.00000 18 -7.5644 2.00000 19 -7.5503 2.00000 20 -7.2471 2.00000 21 -7.0605 2.00000 22 -6.8486 2.00000 23 -6.1899 2.00291 24 -6.1573 2.00572 25 -5.8633 1.98766 26 0.1613 0.00000 27 0.3855 0.00000 28 0.5491 0.00000 29 0.5561 0.00000 30 0.7320 0.00000 31 1.3042 0.00000 32 1.3759 0.00000 33 1.5264 0.00000 34 1.5545 0.00000 35 1.7390 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3300 2.00000 2 -23.8009 2.00000 3 -23.7879 2.00000 4 -23.2409 2.00000 5 -14.3216 2.00000 6 -13.0964 2.00000 7 -13.0766 2.00000 8 -11.1015 2.00000 9 -10.2700 2.00000 10 -9.6008 2.00000 11 -9.3084 2.00000 12 -9.2141 2.00000 13 -9.1826 2.00000 14 -9.0767 2.00000 15 -8.7493 2.00000 16 -8.6307 2.00000 17 -8.1858 2.00000 18 -7.5651 2.00000 19 -7.5517 2.00000 20 -7.2475 2.00000 21 -7.0610 2.00000 22 -6.8496 2.00000 23 -6.1904 2.00288 24 -6.1565 2.00581 25 -5.8686 2.00003 26 0.3009 0.00000 27 0.3463 0.00000 28 0.5072 0.00000 29 0.7148 0.00000 30 0.7395 0.00000 31 0.9672 0.00000 32 1.3702 0.00000 33 1.5500 0.00000 34 1.6438 0.00000 35 1.7284 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3487255002 eV energy without entropy= -91.3632738544 energy(sigma->0) = -91.35357495 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.978 0.005 4.217 2 1.233 2.982 0.004 4.219 3 1.237 2.973 0.005 4.215 4 1.237 2.973 0.005 4.214 5 0.672 0.955 0.306 1.933 6 0.670 0.950 0.307 1.927 7 0.673 0.956 0.304 1.933 8 0.672 0.957 0.309 1.938 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 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.152 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 9.16 15.73 1.25 26.13 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 155.698 User time (sec): 154.894 System time (sec): 0.804 Elapsed time (sec): 155.885 Maximum memory used (kb): 889840. Average memory used (kb): N/A Minor page faults: 169313 Major page faults: 0 Voluntary context switches: 2179