[Wien] Oscillating convergence
Tran, Fabien
fabien.tran at tuwien.ac.at
Wed Jan 12 09:59:56 CET 2022
I forgot to mention that before restarting the HSE calculation you should have executed
clean_lapw to delete the possibly present case.vectorhf or case.vectorhf_from the old HSE
calculation. They may perturb the convergemce.
________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Wednesday, January 12, 2022 9:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Oscillating convergence
Dear Prof. Blaha & Prof. Tran,
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.
Thanks for your advice.
with regards,
On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti <shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>> wrote:
But with GGA+U the simulated voltage is not matching with experiment...
On Wed, 12 Jan 2022 at 14:00, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
If your present calculation "diverged", I'd restore the GGA+U calculation.
Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> Dear Prof. Blaha,
> 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?
>
> Looking forward to your reply.
>
> with regards,
>
>
> On Wed, 12 Jan 2022 at 13:38, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
>
> I'm not too surprised. In HSE there is not only a dependency on the
> density (which is "mixed") but also on the wave functions. This HF
> potential due to them is "mixed" with 100 %.
>
> Maybe it helps when using a small alpha at the beginning (0.05 instead
> of 0.25) for the amount of HF (case.inhf), later on increase it when
> reasonably converged.
>
> PS: I would probably not play with PRATT (except you can clearly
> decrease :DIS significantly without oszillations) and I don't know what
> you mean with: "grid to 0.01" ???
>
> Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have started a simulation of ABCO4 oxide
> > material with 64 atomic unit cell using HSE06. However, the energy &
> > charge convergence is oscillating between 0.08-0.008 and 0.5 -
> 0.2 for
> > around 100 cycles. The same structure was converged using GGA+U.
> I have
> > used 1 k-point & also change the grid to 0.01 & used PRATT for
> several
> > cycles now. What could be the remedy?
> >
> > (1) Is it that we need to use more than 1 k-point for convergence
> > (2) There is something wrong with the structure (However the same
> > structure is converged with GGA+U)
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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> --
> --------------------------------------------------------------------------
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> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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