[Wien] Oscillating convergence
shamik chakrabarti
shamik15041981 at gmail.com
Mon Jan 17 12:33:39 CET 2022
Dear All,
For converging full hybrid calculation I have done the following;
(1) Initially the simulation was running with alpha=0.25. As this parameter
is not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier
calculation
(3) Set alpha=0.05 & started the simulation
Although I have reached the energy convergence criteria 0.0001, the charge
convergence is oscillating around 0.01. Should I decrease alpha, even more,
to get the charge convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?
with regards,
On Wed, 12 Jan 2022 at 14:37, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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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>> Wien at zeus.theochem.tuwien.ac.at>
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>> Wien at zeus.theochem.tuwien.ac.at>>
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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>
>> > <mailto:blaha at theochem.tuwien.ac.at<mailto:
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>> >
>> >
>> >
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> > _______________________________________________
>> > Wien mailing list
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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:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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