[Wien] Oscillating convergence
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jan 12 10:07:14 CET 2022
Dear Prof. Tran,
. . . . . . . . . I have started a fresh calculation in a new
directory.
Thanks for your advice.
With regards,
On Wed, Jan 12, 2022, 14:30 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:
> 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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> >
> > --
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at<mailto:
> blaha at theochem.tuwien.ac.at>
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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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at>
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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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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