[Wien] Ge 3d occupation number follow up

[Michael Gurnett]

  ----- Original Message ----- 
  From: Michael Gurnett 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Wednesday, February 09, 2005 6:15 PM
  Subject: [Wien] Ge 3d occupation number


  I need to change the occupation number of Ge 3d (subtract 0.5). I changed the file case.inst for the relevent atom

              case.inst 
  Ar 5 5
  3, 2,2.0  N
  3, 2,2.0  N
  3,-3,3.0  N
  3,-3,2.5  N    <==   reduced by 0.5
  4,-1,1.0  N
  4,-1,1.0  N
  4, 1,1.0  N
  4, 1,0.0  N
  4,-2,1.0  N
  4,-2,0.0  N
  ----------------------------------------------------------------


  And I put -0.5 in case. Basically I used the same procedure as I would for core electrons, but changed in case.inst instead. However, this does not seem to be enough as I see no change. What I have done is do an scf on a normal system, save_lapw changed the files and then run scf again. Am I missing a step. Need to get this working for valence electrons

  Thanks

  Michael Gurnett
  Dept. of Physics,
  Inst. of Engineering Sciences, Physics and Mathematics,
  Karlstad University,
  S-651 88 Karlstad, SWEDEN
  Tel. +46 54 700 2175, Fax. +46 54 700 1829,
  Mobile phone +46 70 590 6495
  E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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