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<font size=3>Dear Peter<br><br>
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.<br><br>
Thanks a lot!<br><br>
Roberto<br><br>
Roberto Iglesias Pastrana<br>
Departament of Physics<br>
Universidad de Oviedo<br>
C/ Calvo Sotelo, s/n 33007 Oviedo<br>
SPAIN<br>
Tel.: +34 985102898<br>
+34 985458136<br>
Fax: +34 985103324<br>
</font><font size=3 color="#0000FF">e-mail:
roberto@uniovi.es</font><font size=3> <br><br>
At 22:03 21/06/2010, Peter Blaha wrote:<br>
<blockquote type=cite class=cite cite="">Unfortunately there is a fairly
severe problem in x_lapw<br>
In WIEN2k_10.1 after lapw2 the fermi-energy should be inserted into <br>
case.in1. This is done for x lapw2; but not for x lapw2 -c
nor<br>
for the parallel calculations (x lapw2 -p)<br><br>
In essence, it would lead to slightly different energy parameters and
thus <br>
total energies if one does the calculation seriell or parallel.<br><br>
The corrected x_lapw script is included.<br><br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone:
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FAX: +43-1-58801-15698<br>
Email: blaha@theochem.tuwien.ac.at WWW:
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http://info.tuwien.ac.at/theochem/</a><br>
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