<div dir="auto">Dear Prof. Tran,<div dir="auto"> . . . . . . . . . I have started a fresh calculation in a new directory.</div><div dir="auto"><br></div><div dir="auto">Thanks for your advice.</div><div dir="auto"><br></div><div dir="auto">With regards, </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 12, 2022, 14:30 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I forgot to mention that before restarting the HSE calculation you should have executed<br>
clean_lapw to delete the possibly present case.vectorhf or case.vectorhf_from the old HSE<br>
calculation. They may perturb the convergemce.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>><br>
Sent: Wednesday, January 12, 2022 9:52 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Oscillating convergence<br>
<br>
Dear Prof. Blaha & Prof. Tran,<br>
<br>
I have started Full HYbrid with alpha = 0.05 from scratch ( I have restored the GGA calculation in a new folder & started the Hybrid after that). Let see what will happen.<br>
Thanks for your advice.<br>
<br>
with regards,<br>
<br>
On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>>> wrote:<br>
But with GGA+U the simulated voltage is not matching with experiment...<br>
<br>
On Wed, 12 Jan 2022 at 14:00, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
If your present calculation "diverged", I'd restore the GGA+U calculation.<br>
<br>
Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:<br>
> Dear Prof. Blaha,<br>
> By grid to 0.01, I mean the mixing parameter in<br>
> case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing<br>
> the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with<br>
> 0.05 as alpha from the scratch?<br>
><br>
> Looking forward to your reply.<br>
><br>
> with regards,<br>
><br>
><br>
> On Wed, 12 Jan 2022 at 13:38, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>>> wrote:<br>
><br>
> I'm not too surprised. In HSE there is not only a dependency on the<br>
> density (which is "mixed") but also on the wave functions. This HF<br>
> potential due to them is "mixed" with 100 %.<br>
><br>
> Maybe it helps when using a small alpha at the beginning (0.05 instead<br>
> of 0.25) for the amount of HF (case.inhf), later on increase it when<br>
> reasonably converged.<br>
><br>
> PS: I would probably not play with PRATT (except you can clearly<br>
> decrease :DIS significantly without oszillations) and I don't know what<br>
> you mean with: "grid to 0.01" ???<br>
><br>
> Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:<br>
> > Dear Wien2k users,<br>
> ><br>
> > I have started a simulation of ABCO4 oxide<br>
> > material with 64 atomic unit cell using HSE06. However, the energy &<br>
> > charge convergence is oscillating between 0.08-0.008 and 0.5 -<br>
> 0.2 for<br>
> > around 100 cycles. The same structure was converged using GGA+U.<br>
> I have<br>
> > used 1 k-point & also change the grid to 0.01 & used PRATT for<br>
> several<br>
> > cycles now. What could be the remedy?<br>
> ><br>
> > (1) Is it that we need to use more than 1 k-point for convergence<br>
> > (2) There is something wrong with the structure (However the same<br>
> > structure is converged with GGA+U)<br>
> ><br>
> > Looking forward to hearing from you.<br>
> ><br>
> > with regards,<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>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>>><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> > SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
><br>
> --<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a>>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
> <<a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a>><br>
> WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a> <<a href="http://www.imc.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a>><br>
> -------------------------------------------------------------------------<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>
> SEARCH the MAILING-LIST at:<br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>><br>
><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>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
--<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a>><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</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>
<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" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer 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 noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>