<div dir="ltr">Dear Prof. Blaha,<div> </div><div> By
grid to 0.01, I mean the mixing parameter in case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with 0.05 as alpha from the scratch?</div><div><br></div><div>Looking forward to your reply.</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 Wed, 12 Jan 2022 at 13:38, 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">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 - 0.2 for <br>
> around 100 cycles. The same structure was converged using GGA+U. I have <br>
> used 1 k-point & also change the grid to 0.01 & used PRATT for 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>
-- <br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<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>