Hi, Based on this answer I tried to run pw.x (from qe-6.2.1) with these lines in input:
... &system ibrav=-13 space_group=12 A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 .... I find the following error in stdout: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine input (1): Input ibrav not compatible with space group number %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Which is the problem? Regards, JC Conesa El 23/09/2015 a las 13:57, Andrea Dal Corso escribió: > In recent versions of QE > > ibrav=-13 > > is allowed for b-unique base centered monoclinic. > > HTH, > > Andrea > > On Wed, 2015-09-23 at 11:17 +0200, Ludwig, Stephan wrote: >> Hello, >> >> >> >> I want to work on a salt with space group monoclinic-base centered. This >> means ibrav=13 in th input file. >> >> For simple monoclinic lattices there are two distinct possibilties to choose >> the unique axis (ibrav=12 or -12). >> >> Ibrav=13 obviously chooses the c-axis to be the unique one. >> >> Is there a possibility to choose the b-axis to be unique? >> >> >> >> Thanks and regards >> >> >> >> Stephan >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum -- José C. Conesa Instituto de Catálisis y Petroleoquímica, CSIC Marie Curie 2, Madrid, Spain www.icp.csic.es Tel. (+34)915854766 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum