<div dir="ltr">Dear Prof. Blaha,<br>Dear Dr. Zhao,<br><br>Maybe there is indeed a bug in the init_lapw.<br><br>Please find attached an example.<br><br>I am running the calculations using wien2k_11.1 on Fedora (version 2.6.30.9-90.fc11.x86_64). <br>
<br>When I run init_lapw (or init_lapw -b), the script is stopped at "x kgen" by an error:<br>==================================<br>LSTART ENDS<br>2.951u 0.241s 0:07.71 41.3% 0+0k 0+0io 0pf+0w<br>-----> continue with kgen or edit the ti.inst file and rerun lstart (c/e)<br>
<br>-----> in ti.in1_st select RKmax ( usually 5.0 - 9.0 )<br>-----> in ti.in2_st select LM's, GMAX and Fermi-Energy method<br>> inputfiles prepared (11:56:31) <br>> inputfiles for lapw1c/2c prepared, no inversion present (11:56:31) <br>
<br> stop error: Required file ti.struct not found<br>==================================<br><br>Then I find that the .struct file is blank and no content is found in it.<br><br><br>However, when I use the init_lapw from wien2k_09, then everything<br>
is fine and no error shows up.<br><br><br><br>Best Regards,<br>Zhiyong Zhu<br><br><br><br><br><br><div class="gmail_quote">On Wed, Jan 4, 2012 at 11:47 AM, 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="border-left:1px solid rgb(204,204,204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">What means "you cannot find any errors before".<br>
<br>
x nn<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
.....<br>
<br>
Just accet (take) the new case.struct_nn<br>
<br>
Am 04.01.2012 09:36, schrieb archieve mail:<br>
<blockquote class="gmail_quote" style="border-left:1px solid rgb(204,204,204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex">
Dear Blaha,<br>
<br><div class="im">
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><div class="im">
On Wed, Jan 4, 2012 at 4:26 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>
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>
<br>
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></div>
------------------------------<u></u>__----------------------------<u></u>--__--------------------------<u></u>----__------------------------<u></u>------__---------<div class="im"><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></div>
> 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<div class="im"><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></div>
------------------------------<u></u>__----------------------------<u></u>--__--------------------------<u></u>----__------------------------<u></u>------__---------<div class="im"><br>
<br>
I'm look forward to hear from you.<br>
<br>
Best,<br>
<br>
Yonghong Zhao<br>
<br>
<br></div>
______________________________<u></u>___________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac._<u></u>_at <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__<a href="http://ac.at/mailman/listinfo/wien" target="_blank"><u></u>ac.at/mailman/listinfo/wien</a> <<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>
<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></div>
Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982><br>
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>
------------------------------<u></u>__----------------------------<u></u>--__--------------<br>
______________________________<u></u>___________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac._<u></u>_at <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien." target="_blank">http://zeus.theochem.tuwien.</a>__<a href="http://ac.at/mailman/listinfo/wien" target="_blank"><u></u>ac.at/mailman/listinfo/wien</a> <<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>><div class="im">
<br>
<br>
<br>
<br>
<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>
</div></blockquote><div><div></div><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>
______________________________<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>
</div></div></blockquote></div><br></div>