Thanks, but I've already fixed all rotdef.f files, which have this
symmetrization in it.
As far as I tested them, all rotdef.f routines WITHOUT the
symmetrization work fine anyway, thus I've not modified all the other
(non-scf) rotdef.f routines.
The definition of unit 15 in lapw2.def has
For certain the symmetrization should NOT be removed from the mixer. I will
tweak it. I am afraid that I disagree with Peter about removing it
elsewhere, as it will lead to errors of about 1D-7 for irrational rotation
matrices. While this may not seem large, it is equivalent to using single
Thank you very much for the confirmation. I did see that the additional
symmetrization attempts appear to play an important role, but assumed
they were added for a reason (and I certainly did not want to bring back
any old problems that may have been successfully worked around by it).
So far I
Thank you very much for reporting this issue and the fix.
The funny thing is, that rotdef in SRC_dstart runs without problem,
although the part of the code for finding the symmetry operations is
exactly the same.
What is different, is that in dstart the rotdef.f routine does NOT have
a
Thank you for your feedback
As you said, I have clustered the Al on one side of supercell and "layered"
like distribution.
I've tried different distributions before. I have had some attempts where
"x sgroup" gives different space groups.
For example, on my last attempt, I replaced the 1st, 4th,
All right, thank you for the clarification.
Best,
Pascal
Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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