Dear Dr.
Giannozzi,<div><br></div><div>Thanks for your reply. I use smearing for computing the band structure in afm and fm states. It looks there is still a lot to learn. If I use occupation=fixed to calculate afm/fm states, shall I just set tot_magnetization=0 or 1? </div>
<div><br></div><div>If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So the results are the same as the following, and the energy doesn't decrease monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar results. What I can do to make the energy converge?</div>
<div><br></div><div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">ecutrho=4*ecutwfc</div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">ecutwfc energy total force</span><br clear="all" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">30<span style="white-space:pre-wrap"> </span>-1086.672528<span style="white-space:pre-wrap"> </span>1.335253</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">40<span style="white-space:pre-wrap"> </span>-1119.972723<span style="white-space:pre-wrap"> </span>0.690327</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">50<span style="white-space:pre-wrap"> </span>-1129.973333<span style="white-space:pre-wrap"> </span>0.690484</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">60<span style="white-space:pre-wrap"> </span>-1134.622157<span style="white-space:pre-wrap"> </span>0.640747</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">70<span style="white-space:pre-wrap"> </span>-1136.892534<span style="white-space:pre-wrap"> </span>0.617201</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)"><b>80<span style="white-space:pre-wrap"> </span>-1137.666471<span style="white-space:pre-wrap"> </span>0.616635</b></div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">90<span style="white-space:pre-wrap"> </span>-1137.620919<span style="white-space:pre-wrap"> </span>0.610216</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">100<span style="white-space:pre-wrap"> </span>-1137.238099<span style="white-space:pre-wrap"> </span>0.615361</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">110<span style="white-space:pre-wrap"> </span>-1136.89911<span style="white-space:pre-wrap"> </span> 0.62063</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.800000190734863px;background-color:rgb(255,255,255)">120<span style="white-space:pre-wrap"> </span>-1136.866006<span style="white-space:pre-wrap"> </span>0.622763</div>
<br><div class="gmail_quote">On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><br>
On Sep 10, 2012, at 16:35 , Peng Chen wrote:<br>
<br>
> I tried to calculate an insulator Ni3V2O3 using pbe norm conserving<br>
> pp from pslibrary. But the energy related with ecutwfc is not<br>
> converged. It reaches minimum at ecutwfc=80 Ry. But when I fix<br>
> ecutrho=320 Ry and increase ecutwfc, it starts to decrease<br>
> monotonically. I am not sure if the system reaches the convergence<br>
> at ecutwfc=80 Ry.<br>
> (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3)<br>
<br>
</div>if it is an insulator, why are you using smearing? Apart from this:<br>
with norm-conserving PP, ecutwfc is the only parameter defining<br>
the basis set. You should not set ecutrho.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br> Best Regards.<br> Peng <br>
</div>