It works for me with both 6.0 and 6.1 unmodified versions Paolo
On Fri, Apr 21, 2017 at 8:56 AM, hqtst42 <hqts...@netc.pl> wrote: > Dear Paolo, many thanks for your reply. There is still an unexplained > problem when I execute your file on our cluster ; it returns " Input > ibrav not compatible with space group number ". The only obvious > difference is the version number (6.0 vs 6.1), but I cannot see any > entry that would apply to this case… > > Henri > > Le 2017/04/20 à 21:40, Paolo Giannozzi a écrit : >> You cannot set a different "ibrav" from what the code expects for a >> given space group. If you want a structure with unique axis "b" >> (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12. >> Both structures (which are not the same, though) have 4 symmetry >> operations >> >> Paolo >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum