[Wien] Ghost band problem

2013-02-27 Thread Hu, Wenhao
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[Wien] Alex Animalu

2013-02-27 Thread Alex Animalu
http://www.moulin-de-bezon.com/wf/q56uhkq6nj9gzx2ibf.jh?zx4xw7f2e1j7jwsh8v4bxm50krAlex Animalu2/28/2013 5:47:35 AM -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130227/2cb73669/attachment.htm>

[Wien] mbj scf error

2013-02-27 Thread Peter Blaha
2 possible explanations: i) the mixing is too large and the scf-cycle diverges. eventually redo the whole procedure with an even smaller mixing (0.01) Monitor :DIS or :PLAN it must not get too large. ii) the value in case.grr gets unphysically. Check the mBJ parameters in your scf file (:GRR)

[Wien] mbj scf error

2013-02-27 Thread Hajar Nejati
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