<p dir="ltr">Thanks a lot for your kind help,Gavin. You mean you can not vist the WIEN2K website either? And you can not also link to the mailing list ( <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> )yesterday? And now it turns back to be normal? About a mail to prof. Blaha , I received two mail delivery subsystems on 4.17 and 4.18, respectively. Untill now, I am not concerned if you have seen the mail.</p>
<div class="gmail_quote">2014-4-20 上午2:53于 "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>写道：<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Bringing the discussion back to the mailing list.<br>
<br>
The Wien2k website does seem to be down at the moment.<br>
<br>
Thanks for the additional information:<br>
<br>
For RKM = 9.0 session, error happened in lapw1 in the first cycle<br>
:RKM : MATRIX SIZE 160LOs: 13 RKM=8.41<br>
Fortran compiler l_cprof_p_11.1.073_ia32<br>
<br>
> We are using a 32 bit Linux cause it is a relatively old computer. I tried another computer system with 64 bit Linux, then there is no problem comes out. So the system problems may be the source of the error.<br>
<br>
Glad to hear that it works on a 64 bit system.<br>
<br>
> We are still use the Wien2k 12.1 version. Because it takes a lot time to install the package last time, so we are hesitated to make the installation again.<br>
<br>
Settings to compile 12.1 should work to compile 13.1 on the same computer.<br>
<br>
I still recommend that you use 13.1, because developers fixed problems that 12.1 had in the fft routines (SRC_lapw0/fft_modules.F), which routines are a very important part of the SCF calculations.<br>
<br>
On 4/16/2014 11:15 PM, Peter Blaha wrote:<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">
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>
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：<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>
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>
</blockquote></blockquote>
<br>
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</blockquote></div>