[Wien] more detais on the 'important correction on lapw1c_mpi'...

[Peter Blaha]

Sorry, I thought that this was all discussed also on the mailing list, but 
probably we switched at some time only to those participation on the 
mpi-discussions.

There was a severe bug in the complex mpi version of lapw1  (lapw1c_mpi) 
concerning the nonspherical matrix elements. It was not present in early 
versions, but at some stage when the hns performance was increased, the 
complex version had this bug (I'm not sure when this happened, maybe last 
summer ?).

Please compare your lapw1c_mpi with a regular lapw1c run (maybe at reduced 
matrix size). Identical eigenvalues must appear!

 > Dear Wien2k developers,
> (and to whom in the users community that
> might be interested)
> Today I have checked in the wien2k web page and found
> that in the new version an 'important correction'
> has been made for the complex mpi version of lapw1.
> a similar important fix has been found for 'mini' and
> 'min_lapw'.
> In this last case some details of the error has been given
> and the error itself might be less problematic, since
> it just implies that the convergence in a minimization
> procedure was spolied..
> But what does 'important correction' on lapw1 mean actually?
> Do I have to trust the results I got so far or a MAJOR
> bug has been found?
> And since when is that error there?
> Only in the 05 version or in all the versions so far?
> It would be very nice if you can provide more details
> on this 'lapw1' correction.
> Thank you in advance for your kind help,
> regards,
> Valerio
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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