<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">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>
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<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>
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</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>