TEXT   57

cm.ini

Guest on 1st September 2021 10:36:00 AM

  1. <FILE=INIFILE,INPUT=MODERN,TRACE=FALSE>
  2. ***********************************************************
  3. <SECTION=HEAD>           ! PROJECT HEAD:
  4.  Title = fcc-Cm          ! Compound title
  5. <SECTION=CTRL>           ! CONTROL PARAMETERS:
  6.  LMTO = Bare             ! set: Bare / Screened / Rspace
  7.  FulPot = ASA            ! set: ASA / PLW / IMP / FTB
  8.  RadPot=Relax            ! set: Relax / RelaxP / Froze
  9. <SECTION=EXCH>           ! EXCHANGE-CORRELATION:
  10.  LDA = Vosko             ! set: none/Barth/Gunn/etc.
  11. <SECTION=ITER>           ! ITERATIVE PROCEDURES:
  12.  Niter1 =100             ! # of iterations in SCF loop
  13. <SECTION=MAIN>           ! MAIN ATOMIC DATA:
  14.  nAtom =1                ! # of atoms in the unit cell
  15.  nSort =1                ! # of sorts in the unit cell
  16.  nSpin =2                ! # of spins
  17.  nOrbs =2                ! 1-without/2 -with spin orbit coupling
  18.  iS(:) =1                ! atom-to-sort pointer array
  19.  Par0  = 9.40000         ! lattice parameter in a.u.
  20. <SECTION=SORT>           ! SORT DATA:
  21.  Name = Am               ! atom label
  22.  Znuc = 96.0000          ! nuclear charge
  23.  Split = 0.00000         ! initial splitting
  24.  lmaxv =0                ! lmax for the potential
  25.  lmaxt =3                ! lmax for the wave functions
  26. <SECTION=FFTS>           ! FFT GRIDS:
  27.  nDiv(:)=8 8 8           ! Tetrahedron mesh

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