Ariadna, Thank you for your response, it is very helpful.
- Ben On Sat, Oct 4, 2014 at 3:54 PM, Ariadna Blanca Romero < a.blanca-romero at imperial.ac.uk> wrote: > For example, if you use ibrav=3 (bcc), you must provide the conventional > lattice parameter in celldm(1). In case you are running a full relaxation > you will get at the end the relaxed primitive lattice vectors from which > you can get the primitive lattice parameter. You can use the relation > between the volume of the primitive cell with the conventional lattice > parameter to get the latter (Vol (bcc prim cell)=a_conv^3/2. Hope it helps. > > Ariadna > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141006/85b442e2/attachment.html
