It's a problem that occasionally arises in hexagonal systems
with slightly broken symmetry. On a single scf calculation,
check that you have all the symmetry operations you expect;
if not, try to figure out the symmetrized atomic positions
and lattice vectors. The svn version has the possibility
On Tue, 2014-08-19 at 10:48 +0200, Thomas Gruber wrote:
> I forgot to tell, that I am using QE 5.1.
you also forgot to tell us
- if the same run works for previous QE versions
- what kind of calculations you are performing: I think that this
"d_matrix" routine is used only in noncolinear or
I forgot to tell, that I am using QE 5.1.
On 08/19/2014 10:36 AM, Thomas Gruber wrote:
> Dear all,
>
> I am running a NEB calculation where one atom moves from (0,0,0.204)
> -> (1/3,2/3,0.183) Position. The starting structure has the space
> group 164 (R-3m1) and the final structure has the
Dear all,
I am running a NEB calculation where one atom moves from (0,0,0.204) ->
(1/3,2/3,0.183) Position. The starting structure has the space group 164
(R-3m1) and the final structure has the space group 156 (P3m1). In the
4. neb-iteration I get for the 7 (out of 10) image this error:
