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It seems that your message is incomplete. <br>
However, I am surprized to see nlorb = 5!<br>
<br>
If you are interested in "d" orbitals, nlorb should be 2, and if it
is "f" orbitals, nlorb should be 3. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
On 04/18/2012 09:26 AM, Madhav Ghimire wrote:
<blockquote
cite="mid:CAFRWjkNCCNxEk1HbTjpjzh5Oa_x1fHGf6d9LC6utriMLd-vjDQ@mail.gmail.com"
type="cite"><br clear="all">
Dear wien2k users, <br>
I am facing some problems in putting the value of n nlorb
and lorb as provided in userguide. <br>
-9. Emin cutoff energy<br>
2 number of atoms for which density matrix
is calculated<br>
4 2 5 index of 1st atom, number of L's, L1<br>
5 2 5 dtto for 2nd atom, repeat NATOM times<br>
0 0 r-index, (l,s)index<br>
for <br>
-- <br>
M. P. Ghimire<br>
<br>
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