<div dir="ltr">Dear Ari Paavo,<div>Thank you for your informative reply. Can you please tell me how to broaden the occupation numbers ?<br>Sorry, I am a little new at this.</div><div>Thank you.<br>Best Regards,</div><div>Vishal</div><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/4114ae79e95c04574556b827e1630c469f9a8791388949.png"></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Vishal Gupta,<br>
<br>
Your cut-off energy looks _very_ low, no matter which elements/pseudo potentials you do employ. Probably your system becomes metallic upon the relaxation, so I would include some kind of broadening of the occupation numbers, in addition possibly using the mixing mode 'local-TF', if you have vacuum in your system.<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Thu, 31 Mar 2016, Vishal Gupta wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi all,I've been running a vc_relax calculation on a 40 atom system. The calculation works fine for some<div><div class="h5"><br>
cycles. The total force had come down to 0.108. After some time. the force started increasing and now the<br>
iterations don't converge even in 400 steps. The input file is<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
nat = 40,<br>
ntyp = 1,<br>
ecutwfc = 12 ,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.3 ,<br>
diagonalization = 'david' ,<br>
electron_maxstep = 200 ,<br>
/<br>
<br>
[&Ions/]<br>
/<br>
&CELL<br>
cell_dynamics= 'sd' ,<br>
cell_dofree='xy' ,<br>
/<br>
<br>
CELL_PARAMETERS angstrom<br>
22.265358047804796 0.000000000000000 0.000000000000000<br>
0.000000000000000 11.131216979724510 0.000000000000000<br>
0.000000000000000 0.000000000000000 10.000000000000000<br>
<br>
P.S. Ive tried changing cell dynamics to 'damp-pr' , 'sd' and 'damp-w', but the same problem persists.<br>
Can anybody Please help me identifying the mistake ?<br>
Thank You.<br>
Best Regards,<br>
Vishal Gupta<br>
<br>
B.Tech. 3rd year Mechanical<br>
<br>
Indian Institute of Technology Ropar<br>
Rupnagar (140001), Punjab, India.<br>
Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in" target="_blank">vishal.gupta@iitrpr.ac.in</a><br>
RMML, IIT Ropar<br>
<br>
<br>
<br></div></div>
[487a748cedfb942f92401d52262f336d11784524388949.png]<br>
<br>
</blockquote>
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