[Wien] Patch to fix ROTDEF error in lapw0 for Fd3m et al.

[Peter Blaha]

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 been removed.


This will be updted in the new version.

Am 26.01.2021 um 14:43 schrieb Martin Kroeker:
> 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 have not had time to check much beyond the SCF cycle - lapw0,
> lapw1, lapw2 and possibly mixer are affected. With the mixer, the
> actual issue may have been only a side effect from combining your
> Intel-compiled binaries with my gfortran. (As a side note, it appears
> that the line in the "x_lapw" script that adds a non-conformant declaration
> for UNIT 15 to lapw2.def - a problem noted in june 2019 for version
> 19.1, is still present in the current distribution. Cf
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html
>
> I can provide patches for the rotdef.f in lapw1/lapw2/mixer - which each
> have a slightly different version of it due to added variables - if desired.
> At a glance, the copies used in telnes, aim and arrows could be affected
> as well.

-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
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