On Fri, 2015-02-13 at 11:23 +0100, Sergi Vela wrote: > "Error in routine set_sym_bl (1): Symmetry group not a group!
this is the error > Use standard orientations for axis" and this is a hint. One known case in which this happens is for hexagonal lattices with a basal crystal axis rotated of 15 degrees wrt to the cartesian axis. In your case, it happens (I think) because you choose these axis: CELL_PARAMETERS 0.85244126841036916 0.0000000000000000 0.000000 -0.42622032521263958 0.73823597207445180 0.000000 3.13916478650538062E-007 5.43719027573123104E-007 1.000000 that are very close but not exactly equal to what you wanted: a 0 0 -a/2 2a/sqrt(3) 0 0 c so some symmetry operations that should be there, aren't found > One piece of information: I am running it with QE v.5.1.1. When I run > it using version 4.2.1 I don't get any error. because v.4.2.1 didn't check if the group is a group. It is not needed in most cases, but for some calculations it is Paolo > Any help is appreciated. Thanks! > > > Sergi Vela, > University of Strasbourg > _______________________________________________ > 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
