[Pw_forum] ibrav=0 vs. other choices in CP

[Paolo Giannozzi]

On Thursday 28 July 2005 01:53, Konstantin Kudin wrote:

>  Is there any performance benefit in specifying for example bcc 
>  (body centered cubic) cell for water in CP via ibrav=3 with a celldm
>  as opposed to just using ibrav=0 and then giving proper lattice 
>  vectors in CELL_PARAMETERS ?

there shouldn't be any difference at all in performance

>  Or will the code just convert whatever ibrav into the lattice vectors,
> and proceed from there?

correct

Paolo
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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