[Wien] Oscillating convergence
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jan 12 09:52:14 CET 2022
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>
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>
> 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>> 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
>> > >
>> > > _______________________________________________
>> > > Wien mailing list
>> > > Wien at zeus.theochem.tuwien.ac.at
>> > <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > <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
>> > <
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>> >
>> > --
>> >
>> --------------------------------------------------------------------------
>> > 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> WIEN2k:
>> http://www.wien2k.at
>> > <http://www.wien2k.at>
>> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
>> >
>> -------------------------------------------------------------------------
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at <mailto:
>> Wien at zeus.theochem.tuwien.ac.at>
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > <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
>> > <
>> 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
>> >
>> > _______________________________________________
>> > 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
>>
>> --
>> --------------------------------------------------------------------------
>> 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 WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at
>> -------------------------------------------------------------------------
>> _______________________________________________
>> 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
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220112/ad81464a/attachment-0001.htm>
More information about the Wien
mailing list