Dear Blaha,<br><br> Thanks for your quick reply.<br><br> In fact this struct file is generated by init_lapw from the attached file "surface.struct", which is <br>just (111) supercell of GeTe with NaCl structure. If there is no vacuum, sgroup will recognise it as<br>
NaCl structure. However, present of vacuum in the slab, surface.struct will reduced by sgroup to <br>the previous attached file, and then give errors while kgen. I cannot find any errors before it.<br><br>Thanks a lot.<br>
<br>Yonghong Zhao <br><br><div class="gmail_quote">On Wed, Jan 4, 2012 at 4:26 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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">
The error must have occurred earlier (already at nn, or at symmetry). Your struct file<br>
is not ok, and my guess is that you neglected some errors coming up at one of the<br>
previous steps.<br>
<br>
Am 04.01.2012 07:17, schrieb archieve mail:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Dear Blaha,<br>
<br>
I have a question about the init_lapw of a surface structure.<br>
<br>
When init_lapw, it failed to generate in2_st file while kgen, with following error message.<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>---------<br>
LSTART ENDS<br>
0.3u 0.0s 0:02.31 16.4% 0+0k 0+1544io 0pf+0w<br>
-----> continue with kgen or edit the test.inst file and rerun lstart (c/e)<br>
c<br>
-----> in test.in1_st select RKmax ( usually 5.0 - 9.0 )<br>
-----> in test.in2_st select LM's, GMAX and Fermi-Energy method<br>
> inputfiles prepared (13:31:45)<br>
> kgen (13:31:45) forrtl: severe (24): end-of-file during read, unit 20, file /home/yhzhao/work/GeTe/111/<u></u>surface/test/test.struct<br>
Image PC Routine Line Source<br>
kgen 0000000000489BEA Unknown Unknown Unknown<br>
kgen 0000000000488765 Unknown Unknown Unknown<br>
kgen 000000000045F866 Unknown Unknown Unknown<br>
kgen 0000000000450D65 Unknown Unknown Unknown<br>
kgen 0000000000450521 Unknown Unknown Unknown<br>
kgen 000000000041C209 Unknown Unknown Unknown<br>
kgen 00000000004038E0 Unknown Unknown Unknown<br>
kgen 000000000040320C Unknown Unknown Unknown<br>
libc.so.6 00002AF6D7F7BEFF Unknown Unknown Unknown<br>
kgen 0000000000403109 Unknown Unknown Unknown<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/yhzhao/wien2k11/kgen kgen.def failed<br>
------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>------------------------------<u></u>---------<br>
<br>
I'm look forward to hear from you.<br>
<br>
Best,<br>
<br>
Yonghong Zhao<br>
<br>
<br></div></div>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</blockquote><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><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>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</font></blockquote></div><br>