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Dear,<br>
<br>
I try to use Wien2k + hybrid calculation on a very simple compound
MgO<br>
(obviously, this is a test).<br>
<br>
The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013).<br>
<br>
i) The DFT calculation seems ok.<br>
My batch is<br>
<i>#!/bin/bash</i><i><br>
</i><i> init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b</i><i><br>
</i><i> run_lapw -ec 0.0001 -NI </i><i><br>
</i><i>exit</i><br>
The calculation gives a "GAP" of 4.764 eV (as in exercice 13 of <br>
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf</a>)<br>
<br>
ii) After a <i>save_lapw</i>, i use the programs <i>init_hf_lapw</i>
(with NBAND=12 and a 4x4x4 k-point mesh without reduction)<br>
and run_lapw -hf <i>-ec 0.0001 -NI </i><i>and ...<br>
The message are :<br>
LAPW0 END<br>
LAPW0 END<br>
LAPW1 END<br>
mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de
ce type<br>
LAPW1 END<br>
mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou
répertoire de ce type<br>
FOURIR2 - Error<br>
<br>
> stop error<br>
<br>
</i><br>
iii) In the log file, I can read :<i><br>
<br>
(x) lapw0 -grr<br>
(x) lapw0<br>
(x) lapw1<br>
(x) lapw1<br>
(x) lapw2<br>
<br>
</i>In the scratch disk, I find the file called MgO.vector
(generated by the first <i> lapw1</i>). But, i don't<br>
have the MgO.vectorhf file (generated by the second lapw1, yes ? no
?)...<br>
<br>
<br>
I think it is a very "simple" mistake, but i can not find it ...
--))<br>
<br>
Thanks for your help<br>
<br>
Sebastien Petit<br>
<i><br>
<br>
</i>
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