Dear prof. Blaha,
thank you very much for the fixed symmetso; after running some more
tests I am happy to say that the jumps reduced tremendously. Only a
small jump now remains, probably connected with the CLM(R) part of
density files. Anyway, I believe that now with the new symmetso it will
Dear Vojta,
I encountered the problem you describe several times, tried to find the
remedy and failed. The only unpleasant way which works is to start the
calculation from scratch with reduced symmetry. Other possibility would be
after converging the calculation rotate the density to local system
Dear WIEN2k community,
I am facing a problem with disturbance of convergence when the symmetry
of the structure is lowered (e.g., by initso_lapw).
It is well known in spin-polarized calculations that introducing the
spin-orbit interaction may reduce symmetry - in dependence on whether
the
3 matches
Mail list logo
