<div dir="ltr">Dear L. Dobysheva<div><br></div><div>Thank you for your suggestions. I have over come the problem. The forces have reached around 1 mRy/**.</div><div>Now the issue is the Si 100 layer saturated with H but the system is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations.</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On 14.07.2015 10:29, 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="">
I used second method according to my understanding. After structure<br></span>
generation and init_lapw, applied the switch *MSEC1a in case.inm* and<br>
</blockquote>
<br>
The userguide says that after init lapw you should make<br>
"run lapw -fc 1 [another runXX script or additional options are of course also possible]"<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
then run the calculations using *run_lapw -fc 0.5 -ec 0.0001 -cc<br>
0.001 80*<br>
</blockquote>
<br>
I don't know what is 80 here.<span class=""><br>
<br>
But the calculations are not proceeding and what I found<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
from*case.dayfile* is<span class=""><br>
Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax<br>
on kw12165 with PID 9457<br>
using WIEN2k_14.2 (Release 15/10/2014) in /opt/share/WIEN2K/v14.2-ifort-11.1.075.app<br>
2relax.inM and .minrestart have been created by pairhess<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
lapw1 -p -c (21:44:23) starting parallel lapw1 at Mon Jul 13 21:44:23 AST 2015<br>
</blockquote><span class="">
-> starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015<br>
running LAPW1 in parallel mode (using .machines)<br>
5 number_of_parallel_jobs<br>
[1] 14781<br>
[2] 14797<br>
[3] 14813<br>
[4] 14829<br>
[5] 14845<br>
In terminal, top command is not showing 5 processors running lapw1 but before it was going on.<br>
</span></blockquote>
<br>
I am afraid nobody is able to find the reason with this info. Maybe this is an occasional system crash or something else. Try and find it.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Please clarify that how to use* the shell script min lapw, together with the program mini*?I mean which* command* do I need to run?<br>
</blockquote>
<br>
As far as I understand you, this is "a first method", while you used "a second one"?<br>
Userguide: "When using the second method we recommend you read carefully $WIEN-ROOT/SRC mixer/README 5.2.pdf".<br>
<br>
Section 5.3.2 Minimization of internal parameters describes the first method.<div class="HOEnZb"><div class="h5"><br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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