[Wien] case.energy file after parallel run

2013-03-02 Thread alpa dashora
gt; Kamal Choudhary > University of Florida > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/8305257e/attachment.htm>

[Wien] How to force a particular charge state

2013-03-02 Thread dil...@jncasr.ac.in
Hello users, In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be in the Co3+ charged state instead of Co2+ and run the scf. How will I do that? -Thanks Dileep Krishnan c/O Dr. Ranjan Datta, ICMS, JNCASR, Jakkur, Bangalore.

[Wien] volume optimization

2013-03-02 Thread Rocquefelte
thwestern.edu <http://www.numis.northwestern.edu> > 1-847-491-3996 > "Research is to see what everybody else has seen, and to think > what nobody else has thought" > Albert Szent-Gyorgi > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/27f9ed73/attachment.htm>

[Wien] How to force a particular charge state

2013-03-02 Thread Rocquefelte
st > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130302/7642534b/attachment.htm>

[Wien] case.energy file after parallel run

2013-03-02 Thread Peter Blaha
And in addition run x optic -p Am 02.03.2013 05:41, schrieb alpa dashora: > Try x lapw2 -fermi -c -p. before this run x lapw1 -fermi -p also. > > Hope it will work. > > rgds, > > On Sat, Mar 2, 2013 at 4:45 AM, Choudhary,Kamal > wrote: > > Hi > > I am a

[Wien] (no subject)

2013-03-02 Thread Mouna Mesbahi
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[Wien] (no subject)

2013-03-02 Thread Gavin Abo
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