[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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