<div dir="ltr"><div><div>Thank you Lyudmila<br></div>I used second method according to my understanding. After structure generation and init_lapw, applied the switch <b>MSEC1a in case.inm</b> and then run the calculations using <b>run_lapw -fc 0.5 -ec 0.0001 -cc<br></b></div><b>0.001 80</b>. But the calculations are not proceeding and what I found from<b> case.dayfile</b> is <br><pre>Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax
on kw12165 with PID 9457
using WIEN2k_14.2 (Release 15/10/2014) in /opt/share/WIEN2K/v14.2-ifort-11.1.075.app
2relax.inM and .minrestart have been created by pairhess
start (Mon Jul 13 21:42:55 AST 2015) with lapw0 (80/999 to go)
cycle 1 (Mon Jul 13 21:42:55 AST 2015) (80/999 to go)
> lapw0 -p (21:42:55) starting parallel lapw0 at Mon Jul 13 21:42:55 AST 2015
-------- .machine0 : processors
running lapw0 in single mode
87.6u 0.8s 1:28.65 99.7% 0+0k 0+73920io 0pf+0w
> lapw1 -p -c (21:44:23) starting parallel lapw1 at Mon Jul 13 21:44:23 AST 2015
-> starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015
running LAPW1 in parallel mode (using .machines)
5 number_of_parallel_jobs
[1] 14781
[2] 14797
[3] 14813
[4] 14829
[5] 14845<br><br><br></pre><pre>In terminal, top command is not showing 5 processors running lapw1 but before it was going on.<br></pre><pre>Please clarify that how to use<b> the shell script min lapw, together with the program mini</b>?I mean which<b> command</b> do I need to run?<br></pre><pre>Thank you very much.<br></pre></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 13, 2015 at 2:23 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 13.07.2015 14:51, Muhammad Sajjad wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to<br>
</blockquote>
<br></span>
With this command you found a self-consistent solution of a density functional problem with a certain accuracy - forces accuracy is equal 1.<br>
As you can see the forces in your system are large:<span class=""><br>
:FOR001: 1.ATOM 60.004776 -0.000002 -0.000003 60.004776 total forces<br>
:FOR002: 2.ATOM 33.431081 -0.000003 0.000003 33.431081 total forces<br>
<br></span>
And you should make relaxation of atoms.<br>
So, read in userguide about two ways to do this.<br>
5.3.2 Minimization of internal parameters<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <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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