[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

[wanxiang feng]

All results became reasonable,

Thanks for your help!

Feng


2010/6/14 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>> 1. I do not fully understand what you mean that "It is probably
>> completely uncritical for the gap,...".
>> After the temporary fixed in brj.f, can the code deal with correctly
>> the system which have very heavy elements?
>>  and their bandgaps are reasonable?
>
> Yes.
>
>> 2. We doubt that there are still some bugs in lapw0_mpi, because the
>> bandgap is different,
>>
>> Ge:
>> 0.85eV  (lapw0)
>> 0.71eV  (lapw0_mpi)
>
> There was still a bug in the interstitial region in case you have more
> processors than atoms.
> It has been fixed and the new version is on the web.
>
> PS: This new version includes also improved W2kutil and W2kinit subroutines,
> which also compile under Sun Solaris.
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> 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/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>