[Wien] symmetso failed to initialize in Hematite job after running eece

[Peter Blaha]

If you had an atom "1" with MULT=2 before, but after initso you have
            2 atoms  "1" and "2", both with MULT=1,  then
you have to edit case.vorb* and repeat the block of the first atom
a second time, relabeling the atom-numbers properly ....

Am 08.01.2013 17:55, schrieb Francisco Garcia:
> Dear Prof. Blaha,
>
> Thanks for your reply. You said that when the number of inequivalent
> atoms/multiplicities change in the course of initializing SO, one has
> to adapt case.vorbup/dn and in particular case.ineece manually. While
> it is easy to adapt case.ineece manually, it is not quite clear to me
> how to adapt case.vorbup/dn manually. Can you kindly expound further?
>
> Thank you.
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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