<div dir="ltr"><div><span style="font-family:arial,sans-serif;font-size:17.33333396911621px">Dear prof. Blaha:</span></div><div><span style="font-family:arial,sans-serif;font-size:17.33333396911621px"> sorry for not submitting detailed error information at first.</span></div>
<div><span style="font-family:arial,sans-serif;font-size:17.33333396911621px"> There is no Lapw2 cause the error happened in the Lapw1 in the fisrt cycle and the iteration stops error. It runs only about 2 seconds. The space group are 191 P6/mmm, the lattice parameters are a=2.95, c=4.69 angstrom, with one Ti atom with position(0 0 0). The RMT=2.5. The separation energy is set as -6.0, the linearization energy use the values generated automatically. The k mesh is 1000 with 76 k points in IBZ. The struct files is listed below.<br>
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</span></div><br style="font-family:arial,sans-serif;font-size:17.33333396911621px"><br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-04-17 13:15 GMT+08:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">We need more details, nobody can help with such an error message.<br>
<br>
Where does it happen: lapw2 ?? or which program ...<br>
<br>
First iteration, or after a couple of scf cycles ..??<br>
<br>
Any info on how far the failing program came (how long did it run ?<br>
case.dayfile); is there anything in the outputXX file ? ...<br>
<br>
What is your struct file ?? "A single Ti atom" could mean a big calculation if<br>
you are using a too large supercell and small RMTs<br>
<br>
<br>
Am 17.04.2014 03:19, schrieb eagle ying:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Dear oleg:<br>
Thanks for your response. The memory usage is neglectable cause the calculation is only about one atom and my memory is 3G. As I do the command line:ulimit -s<br>
unlimited as you suggested, the stack size is unlimited as ulimit -a suggested. But the same error still occurs.<br>
<br></div>
2014-4-16 下午8:08于 "Oleg Rubel" <<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a> <mailto:<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>>><u></u>写道：<div class="">
<br>
<br>
The problem could be related to the stacksize. Consider setting it to unlimited. The command line looks different under different environments. Here is one possibility:<br>
<br>
$ ulimit -s<br>
$ ulimit -s unlimited<br>
<br>
You can also check the memory usage during the run via<br>
<br>
$ top<br>
<br>
<br>
Oleg<br>
<br>
<br></div><div class="">
On Wed, Apr 16, 2014 at 3:57 AM, <a href="mailto:leithron@gmail.com" target="_blank">leithron@gmail.com</a> <mailto:<a href="mailto:leithron@gmail.com" target="_blank">leithron@gmail.com</a>> <<a href="mailto:leithron@gmail.com" target="_blank">leithron@gmail.com</a> <mailto:<a href="mailto:leithron@gmail.com" target="_blank">leithron@gmail.com</a>>> wrote:<br>
<br>
Dear users:<br>
When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value<br>
bigger: forrtl:severe(174):SIGSEGV,<u></u>segmentation fault occured; stack trace terminated abnormally.<br>
Any help will be appreciated. Thanks in advance.<br>
<br>
<br>
<br>
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-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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