Dear Prof. Blaha,<br><br>Thankyou very much for your help. After using TETRA and rerun x lapw1 -fermi, it removes the error.<br><br>With kind regards, <br><br><div class="gmail_quote">On Mon, Oct 29, 2012 at 3:42 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight file.<br>
(Check the UG. if it is metallic, you should even switch off the Bloechl-correction.)<br>
<br>
Am 29.10.2012 10:01, schrieb alpa dashora:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Prof. Blaha,<br>
<br>
I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my system did not converge with TETRA switch.<br>
<br>
After scf convergence, Can I change TEMPS to TETRA?<br>
<br>
<br></div><div class="im">
On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
Did you run x lapw2 -fermi (with TETRA switch) ???<br>
<br>
Am 29.10.2012 09:36, schrieb alpa dashora:<br>
<br>
Dear Wien2k users,<br>
<br>
I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error.<br>
In *joint *program, I received the following error message:<br>
<br>
<br>
opmat allocated with kkk,nbindex,ncol 14 78640 2 (<br>
2 MB)<br></div>
forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2___<u></u>case2/MoWS2_case2.weight<div class="im"><br>
Image PC Routine Line Source<br>
joint 080C3D1F Unknown Unknown Unknown<br>
joint 080C333F Unknown Unknown Unknown<br>
joint 0808D4E2 Unknown Unknown Unknown<br>
joint 08066C6A Unknown Unknown Unknown<br>
joint 08066905 Unknown Unknown Unknown<br>
joint 08078367 Unknown Unknown Unknown<br>
joint 08053862 MAIN__ 425 joint.f<br>
joint 08049DF1 Unknown Unknown Unknown<br>
libc.so.6 002BEDEC Unknown Unknown Unknown<br>
joint 08049D31 Unknown Unknown Unknown<br>
1.872u 0.448s 0:02.32 99.5% 0+0k 0+0io 0pf+0w<br>
error: command /root/WIEN2k_11/joint joint.def failed<br>
<br>
Please suggest me how to solve this error.<br>
<br>
Thanks in advance.<br>
<br>
--<br>
Alpa Dashora<br>
<br>
<br></div>
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<br>
<br>
--<br>
<br>
P.Blaha<br>
------------------------------<u></u>__----------------------------<u></u>--__--------------<div class="im"><br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br></div>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.<u></u>ac.at</a>> WWW: <a href="http://info.tuwien.ac.at/__theochem/" target="_blank">http://info.tuwien.ac.at/__<u></u>theochem/</a> <<a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a>><br>
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<br>
<br>
<br>
<br>
<br>
--<br>
Alpa Dashora<br>
<br>
<br>
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<br>
</div></blockquote><div class="HOEnZb"><div class="h5">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Alpa Dashora<br>