multiX

For background please look up, and cite, "Systematic computation of crystal-field multiplets for x-ray core spectroscopies" A Uldry F Vernay B Delley,Phys. Rev. B 85, 125133 2012.

Downloads:

Manuals Programs
  • multiX_160215 current 64bit linux executable file
  • plt_mult produce a graph.ps file from spectrum listing
  • gv, this std LINUX program can show the graph.ps on your screen
  • szeff2sz_carra4f used for RE evaluation
  • cif_construct construct xtal coordinates from cif file
  • mk_lig make a ligands file from xtal coordinates file
  • mk_bs make a bond-stick file l0.bs for xbs viewing
  • xbs program to show bond-stick graphics on your screen, type h in its window to see commands
Example Files
  • INPUT file example for a XAS calculation (you may rename it INPUT.TXT for editing purposes; but multiX demands no extension)
  • SrTiO3_23076.cif a cif file example
  • inc_SrTiO3_Ti_first edited xtal coordinates file with Ti as core hole atom first
  • lig_SrTiO3_10b example ligands file from mk_lig 10 [Bohr]
Jan 2016, BD