[Wien] severe bug in x_lapw

[Peter Blaha]

Yes, the tarball of WIEN2k_10.1 has been updated.

Roberto Iglesias schrieb:
> Dear Peter
> 
> Has this bug been corrected in the WIEN2k_10.1 tarball that can be found 
> in the WIEN2k web? I haven't yet installed this new version and I would 
> like to know if we need to substitute the x_lapw script by the one you 
> submitted prior to installation.
> 
> Thanks a lot!
> 
> Roberto
> 
> Roberto Iglesias Pastrana
> Departament of Physics
> Universidad de Oviedo
> C/ Calvo Sotelo, s/n 33007 Oviedo
> SPAIN
> Tel.: +34 985102898
>         +34 985458136
> Fax: +34 985103324
> e-mail: roberto at uniovi.es
> 
> At 22:03 21/06/2010, Peter Blaha wrote:
>> Unfortunately there is a fairly severe problem in x_lapw
>> In WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into
>> case.in1. This is done for   x lapw2; but not for x lapw2 -c nor
>> for the parallel calculations (x lapw2 -p)
>>
>> In essence, it would lead to slightly different energy parameters and 
>> thus
>> total energies if one does the calculation seriell or parallel.
>>
>> The corrected x_lapw script is included.
>>
>>
>>                                       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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> 
> 
>         
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------