[Wien] Inst file for Platinum

[M. Todorova]

Dear all,

I am trying to set up a calculation for Platinum. I think that the 4f,
5s and 5p electrons should be treated as semi-core and the 5d and 6s as
valence, but Wien2k suggests the following inst.file:
Pt
Xe 5 5
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,4.0  N
5, 2,2.0  N
5, 2,2.0  N
5,-3,3.0  N
5,-3,2.0  N
6,-1,1.0  N
6,-1,0.0  N
****
****         END of input (instgen_lapw),

which means that only the 4f are treated as semi-core. On the other hand
the energies in case.outputst indicate, that the 4f are lower lying in
energy as compared to the 5p states:

  5P*     1.000    -4.9230984E+00     2.2468417E+00    
1.2157901E+00     1.0363470E+00     1.3025690E+00
  5P*     1.000    -4.8868745E+00     2.2228947E+00    
1.2103670E+00     1.0341972E+00     1.3054956E+00
  5P      2.000    -3.8299935E+00     3.3108442E+00    
1.4672124E+00     1.1375042E+00     1.1645495E+00     1.7399223E+02
  5P      2.000    -3.7873160E+00     3.2655427E+00    
1.4586412E+00     1.1344052E+00     1.1678740E+00     1.7515989E+02
  4F*     3.000    -5.2687133E+00     2.1645240E-01    
3.2057028E-01     5.1279974E-01     2.4067443E+00     2.7932662E+01
  4F*     3.000    -5.2610042E+00     2.1500930E-01    
3.1990671E-01     5.1239529E-01     2.4078179E+00     2.7954968E+01
  4F      4.000    -5.0150060E+00     2.3014092E-01    
3.2999993E-01     5.2015139E-01     2.3723194E+00     2.6552558E+01
  4F      4.000    -5.0070734E+00     2.2849216E-01    
3.2926367E-01     5.1970844E-01     2.3734653E+00     2.6575538E+01

Probably some of you are doing calculations for Platinum. I will be
gratefut for suggestions about the best way to set up an inst file.

Best regards, 
Mira

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Mira Todorova                           todorova at fhi-berlin.mpg.de
Fritz-Haber-Institut, Abt. Theorie      Phone:  +49 30 8413 4808
Faradayweg 4-6                          FAX:    +49 30 8413 4701
D-14195 Berlin (Germany)                www.fhi-berlin.mpg.de/th
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