Dear Paolo Just another thing for example how to define it for a monoclinic structure Thanks really a lot Dearly Lorenzo
Inviato da iPhone > Il giorno 11 giu 2016, alle ore 09:39, Lori 91 <[email protected]> ha > scritto: > > 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
