Dear Paolo i wish know how to define the lattice vector to put in CELL_PARAMETERS I wish to know how to calculate v1 v2 and v3 because I have read tha pwscf input documentation but I don't understand how to define them Thanks a lot Lorenzo
Inviato da iPhone > Il giorno 11 giu 2016, alle ore 08:44, Paolo Giannozzi > <[email protected]> ha scritto: > >> On Wed, Jun 8, 2016 at 9:08 PM, Lorenzo Donà <[email protected]> >> wrote: >> >> where or how can i find the Bravais lattice vectors for a system?? > > what do you mean? they aren't uniquely defined. The specific choice > done by QE is described in the input documentation and reprinted on > output. > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
