[Wien] severe bug in x_lapw

[Roberto Iglesias]

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/
>--------------------------------------------------------------------------
>
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100622/84d19db6/attachment.htm>