[Pw_forum] how to choose ibrav

Paolo Giannozzi giannozz at democritos.it
Sat Jun 25 16:15:33 CEST 2011

On Jun 25, 2011, at 15:49 , tian kong wrote:
> what i need is A­B=C. i don't know if i can choose ibrav=6 or 7,
> and should i need to change the atoms position after i choose  
> ibrav=6 or 7 ?

set ibrav=0, provide the lattice vectors via the CELL_PARAMETERS card

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

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