<div dir="ltr">But with GGA+U the simulated voltage is not matching with experiment...</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 12 Jan 2022 at 14:00, 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">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">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">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>
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> --------------------------------------------------------------------------<br>
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> <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>