<div dir="ltr">Dear Prof. Blaha,<div><br></div><div> All the other quantities viz.,:ENE :MMT :MMI, :FER are converged and STABLE. I am giving the ENE for 10 iterations as below;</div><div>--- ENE -----------<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99630350<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99686938<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99712339<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99644882<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99557726<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99714246<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99665505<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99546379<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99403157<br>:ENE : ********** TOTAL ENERGY IN Ry = -35538.99433472<br></div><div><br></div><div>Do you think a larger TEMP parameter may help?<br></div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 20 Jan 2022 at 22:33, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Nobody can help you for this specific case without running it
themself, and all "general guidlines" were given.</p>
<p>There are always some cases, where it could be difficult to reach
better convergence. <br>
</p>
<p>Eventually a better k-mesh or larger TEMP parameter can help.<br>
</p>
<p>Are other quantities converged and STABLE (:ENE :MMT :MMI, :FER
?)<br>
</p>
<div>Am 20.01.2022 um 12:13 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Prof. Tran,
<div><br>
</div>
<div> With alpha=0.05 we are getting
maximum convergence up to 0.01, however, if I switch
alpha=0.25 we are again getting back to the cc of 0.1. My
query is, should we consider that a maximum charge convergence
of 0.1 to 0.01 is actually achievable with full hybrid? we are
getting electrochemical voltage well-matched with the
experient with cc 0.1 to 0.01. However, whether DOS will be
reliable?</div>
<div><br>
</div>
<div>Looking forward to your advice.</div>
<div><br>
</div>
<div>with regards,<br>
<div><br>
</div>
<div> </div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, 18 Jan 2022 at 11:20,
shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear Prof. Tran,
<div><br>
</div>
<div> I have started the simulation by
following your advice.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, 18 Jan 2022 at
02:06, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank">fabien.tran@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Actually, it is better
to start the calculation with alpha=0.05 just after a PBE
calculation:<br>
1) PBE calculation<br>
2) save_lapw PBE<br>
3) init_hf_lapw (choose alpha=0.05 in case.inhf)<br>
4) run_lapw -hf ...<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Monday, January 17, 2022 12:36 PM<br>
To: A Mailing list for WIEN2k users<br>
Subject: [Wien] Converging full hybrid calculation<br>
<br>
Dear All,<br>
For converging full hybrid calculation I have
done the following;<br>
<br>
(1) Initially the simulation was running with alpha=0.25.
As this parameter is not leading to the convergence, I
have stopped it.<br>
(2) I have executed clean_lapw to remove case.vectorhf
from earlier calculation<br>
(3) Set alpha=0.05 & started the simulation<br>
<br>
Although I have reached the energy convergence criteria
0.0001, the charge convergence is oscillating around 0.01.
Should I decrease alpha, even more, to get the charge
convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?<br>
<br>
with regards,<br>
[<a href="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" rel="noreferrer" target="_blank">https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif</a>]<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>
WWW: <a href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>