[Wien] change convergence criteria

[Peter Blaha]

Use -NI

But: do you know why you want to use -fc 0.1   ????  (phonons, otherwise
this is not necessary).


Am 20.09.2011 07:22, schrieb Yundi Quan:
> First, I did a scf calculation with -fc 1.0 and I got a converged result. Now, I want to set -fc to 0.1. Should I restart my calculation without the -NI (i.e. start from
> scratch) or should I turn on -NI (i.e. use the existing result as the starting point)?
>
>
> Yundi
>
>
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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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