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

[wanxiang feng]

Unfortunately, lapw0 can't handle the fcc Th (Thorium), the endless
loop is still in brj.f .
I attempt to simply adjust the q, but no effect.

Thanks,

feng

2010/6/15 wanxiang feng <fengwanxiang at gmail.com>:
> 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/
>> --------------------------------------------------------------------------
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>