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<p><tt>Dear Shuham,</tt></p>
<tt>After modifying maxter from 100 to 300, you should recompile
ph.x (type make in folder PHonon/PH) as I can see the loop stopped
after 100 iterations. Adding to those comments from Dr. Mattioli
and Dr. Wolf, you may want to reduce 'alpha_mix' to get better
convergence.<br>
<br>
H.T.H<br>
<br>
Duc-Long Nguyen<br>
Graduate student,<br>
TIGP, Academia Sinica, Taiwan<br>
<br>
</tt>
<div class="moz-cite-prefix">On 10/04/2018 11:42 PM, Shubham Tyagi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAKJ9FM9yhXZxS-yJxAZ7K8F=UwtUm3aUCRMWYzrB-pehisSwAg@mail.gmail.com">
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<div dir="ltr">
<div>Respected Sir/Ma'am</div>
<div>I am Shubham Tyagi. I m currently pursuing masters in
science(Physics) from IIT Jodhpur, India.</div>
<div>I have taken DFT as my topic for my second-year project.
Now I am facing some difficulties regarding that. The
difficulty is summed as:</div>
<div>
<div>I was doing phonon calculation for a supercell and I
encountered with a problem that the calculations did not
converge as the maximum iteration was till 100 only. <br>
</div>
<div>I tried changing the maxter from 100 to 300 but all in
vain. This all was for phonon calculation. So can you
provide me with some way to increase the number of
iterations for phonon calculation? <br>
</div>
<div>The required files are attached</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Thu, Oct 4, 2018 at 1:57 PM Giuseppe Mattioli
<<a href="mailto:giuseppe.mattioli@ism.cnr.it"
moz-do-not-send="true">giuseppe.mattioli@ism.cnr.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Colleague<br>
<br>
First of all please sign your posts to this forum with name
and <br>
scientific affiliation.<br>
<br>
It's impossible to help you if you do not provide any detail
of your <br>
calculation. pw.x and ph.x input files are necessary to check
if one <br>
(among many) critical parameter is likely responsible for
your <br>
convergence difficulties. This does not imply, of course, that
ALL <br>
convergence difficulties can be overcome...<br>
HTH<br>
Giuseppe<br>
<br>
Shubham Tyagi <<a href="mailto:shubhamtyagi145@gmail.com"
target="_blank" moz-do-not-send="true">shubhamtyagi145@gmail.com</a>>
ha scritto:<br>
<br>
> Respected Sir/Ma'am<br>
> I was doing phonon calculation for a supercell and I
encountered with a<br>
> problem that the calculations did not converge as the
maximum iteration was<br>
> till 100 only.<br>
> I tried changing the maxter from 100 to 300 but all in
vain. This all was<br>
> for phonon calculation. So can you provide me with some
way to increase the<br>
> number of iterations for phonon calculation?<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it"
target="_blank" moz-do-not-send="true">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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