<div dir="ltr"><div>I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation is still not converging. In my calculations, I didn't add degauss in my input file, so it was using the default value of 0. Can you please suggest how much should I keep my degauss value at? Also, should I change smearing?<br>
</div><div><br></div><div>Thanks</div><div>Mitul Mundra</div><div>Final year Dual Degree Student </div><div>Department of Chemical Engineering</div><div>IIT Kanpur</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div><div><div><div><div><div>Dear Mitul and Chugh,<br></div>(1) points will not affect any more and ignored by code itself.<br><br></div>(2) points is a valid point because you are using<br>ecutwfc = 40,<br>
ecutrho = 320,<br></div>But by seeing the Si and Li USPP pseudo, it is suggested that<br></div>ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80 and check convergence at that value.<br></div>ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo.<br>
</div>so it may be set 80*11=880<br><br></div>By setting these parameters see the calculation if it is converged, if not try from degauss as suggested earlier.<br><div><div><div><div><div><br></div></div></div></div></div>
</div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Wed, Mar 5, 2014 at 1:10 PM, <span dir="ltr"><<a href="mailto:manchugh@iitk.ac.in" target="_blank">manchugh@iitk.ac.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Mitul<br>
<br>
1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.<br>
2. Are you taking converged values of ecutwfc and ecutrho (if not, first<br>
optimize these two)?<br>
<br>
Hope this helps!<br>
<br>
Manjusha<br>
Department of Chemistry<br>
IIT Kanpur<br>
<div><div><br>
<br>
> Dear QE users,<br>
><br>
> I am a beginner in electronic structure calculations and I have been<br>
> trying<br>
> to do relax calculations for my system. The input and output files are<br>
> attached along with this mail. My calculations are not converging and I<br>
> have tried a number of changes discussed on our forum earlier. I have<br>
> changed the value of mixing_beta from 0.7 to 0.3, I have also increased<br>
> ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials.<br>
> But all my efforts have been futile till now. I would be extremely<br>
> thankful<br>
> if anyone could suggest me something which can help my calculations<br>
> converge.<br>
><br>
> Thanks<br>
> Mitul Mundra<br>
> Final year Dual Degree Student<br>
> Department of Chemical Engineering<br>
> IIT Kanpur<br>
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</div></div></blockquote></div><br><br clear="all"><br></div></div><div class="">-- <br><div dir="ltr">Thanks and Regards<br>Bramha Prasad Pandey<br>GLA University<br>Mathura (U.P)<br>INDIA.<br></div>
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