[Pw_forum] Crash in routine set_sym_bl
paolo.giannozzi at uniud.it
Fri Feb 13 14:38:15 CET 2015
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:
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
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
> Any help is appreciated. Thanks!
> Sergi Vela,
> University of Strasbourg
> Pw_forum mailing list
> Pw_forum at pwscf.org
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