[Pw_forum] volume optimization

[Paolo Giannozzi]

On Feb 3, 2012, at 6:49 , mohnish pandey wrote:

> a =15.95 A°               b =15.95 A°                               
> c =19.53 A°
> alpha=144.73 °          beta =90 °                                   
> gamma =90 °
> With this cell you can use the option ibrav = 5 ( celldm4 = cos 
> (alpha) ).

ibrav=5 is trigonal; this looks like monoclinic P (ibrav=12 or -12,
detailed description in file INPUT_PW.*)

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222