Thank you very much Dear Sir Lorenzo Paulatto and Layla for your kind help.<br><br>it was converged in 23 iteration when i put smearing with degauss 0.001, mixing beta=0.3 with mixing mode = plain.<br>Sir i wondered my system is semiconductor in nature so how much smearing should i take? <br>
<br>Also i got mixing mode with 'TF' and 'Local-TF' with 'highly homogeneous' and 'highly non homogeneous' system respectively. so how can one decide when we should use it? <br>i know this is very trivial question which i was asking due to my less knowledge in this field.<br>
<br>Thanks in advanced.<br><br><div class="gmail_quote">On Sun, Apr 15, 2012 at 11:08 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:Lorenzo.Paulatto@impmc.upmc.fr" target="_blank">Lorenzo.Paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">On Sun, 15 Apr 2012 11:50:18 +0200, bramha pandey<br>
<<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>> wrote:<br>
> LiInTe2<br>
<br>
If this crystal is metallic, at least in DFT and at the specific unit cell<br>
volume you are using, it will probably not converge without a smearing.<br>
<br>
> mixing_beta = 0.8<br>
<br>
If you have problems with convergence you should *reduce* not increase<br>
this parameter (take something like 0.3)<br>
<br>
> diagonalization = 'cg',<br>
<br>
this controls the diagonalization performed at each scf step, not the scf<br>
step iteself, use the default algorithm instead wich is faster.<br>
<br>
bests<br>
<span><font color="#888888"><br>
<br>
--<br>
Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6<br>
phone: +33 (0)1 44275 084 / skype: paulatz<br>
www: <a href="http://www.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>GLA University, Mathura.<br>INDIA.<br><br>