[Wien] case.inst

Oleg Artamonov arto at mail.nnz.ru
Fri Aug 15 12:28:06 CEST 2008


     Dear Wien2k Users,

The Wien2k in the particular case of tungsten automatically generates next 
case.inst file.
*******************
W
Xe 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, 2,1.0  N
5,-3,1.0  N
5,-3,0.0  N
6,-1,1.0  N
6,-1,1.0  N
****     End of Input
****     End of Input
************************

What the reason that the second line indicate 5 valence electrons (instead 
of 6) and
there is tenth line for empty orbital.

Thanks in advance,
                                    Oleg. 




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