<div dir="ltr">Dear Bala<div><br></div><div>Thank you for guidance. before I was running ./*eos.job ./*rhomb.job and ./*tetra.job.</div><div>Now I should run simply "runsp_lapw". What is the complete command? Does it mean, that I need to run only once or what about rhomb and tetra jobs?</div><div><br></div><div>From wien2k site I am reading a document (a package for calculating elastic tensors of cubic) and found the command runsp_lapw -ec 0.0001 -in1new 2. Is it the complete command.</div><div><br></div><div>I am sorry for being so specific due to inexperience.</div><div><br></div><div>True regards</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jan 13, 2015 at 1:00 AM, 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">You have to edit the scripts eos.job ... (last line in your instructions) and select runsp_lapw instead of run_lapw<span class=""><br>
<br>
On 01/12/2015 05:09 PM, Muhammad Sajjad wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear L. Dobysheva and S. Cottenier<br>
<br>
The said error is is still persisting. I am following the steps sent by<br>
one of my friends and attached herewith. I run an SCF first and then<br>
followed these steps. Also I have select spin but same error is<br>
appearing. Truly speaking it is my lack of knowledge in calculating<br>
elastic constant so not getting the right way.<br>
Looking for more suggestions<br>
True Regards<br>
<br>
On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a><br></span><span class="">
<mailto:<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>>> wrote:<br>
<br>
On 12.01.2015 15:00, Muhammad Sajjad wrote:<br>
<br>
Right . when I select the spin i found error in the start (eos___0.0<br>
DSTART ENDS<br>
1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w<br>
LAPW0 END<br>
LAPW1 - Error<br>
> stop error<br>
ERROR status in eos___0.0<br>
<br>
<br>
I think that program is mixing spin-polarized and non-spin-polarized<br>
cases here. Start from a fresh directory. And if something is wrong<br>
check case.error files<br>
<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br></span>
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