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<p>Your :ENE is also not well converged yet ! You need a couple of
more iterations.</p>
<p>What does :DIS, :CTOxxx, ....<br>
</p>
<p>What does :MMIxxx ? Is the moment of the magnetic atom stable ?<br>
</p>
<div class="moz-cite-prefix">Am 20.01.2022 um 18:39 schrieb shamik
chakrabarti:<br>
</div>
<blockquote type="cite"
cite="mid:CAA+63+pwGeaOYgrHqqqf_8To8JF7Ft-wRHx7qrjCJ6fyzsu04w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">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" moz-do-not-send="true"
class="moz-txt-link-freetext">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of shamik chakrabarti <<a
href="mailto:shamik15041981@gmail.com"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">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"
moz-do-not-send="true"
class="moz-txt-link-freetext">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>
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<div dir="ltr">
<div dir="ltr">
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<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>
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<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>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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<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>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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