I think I incidentally fixed this in SVN commit r12767, between 6.0 and 6.1. I had the fix in my local copy (I did it after some inquiry in the mailing list) but I had forgotten to commit it. So it slipped together with some EXX related changes. The modification that affects your case is in PW/src/input.f90 @@ -1310,9 +1310,11 @@
Before, it was not possible to use space group with "negative" valued ibrav (-5 and -12), afterward, it became possible, but I don't know if it is correct. cheers On Friday, 21 April 2017 08:56:14 CEST hqtst42 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 -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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