[Wien] Converging full hybrid calculation

[shamik chakrabarti]

Dear Prof. Blaha,

                  All the other quantities viz.,:ENE :MMT :MMI, :FER are
converged and STABLE. I am giving the ENE for 10 iterations as below;
--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99630350
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99686938
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99712339
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99644882
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99557726
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99714246
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99665505
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99546379
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99403157
:ENE  : ********** TOTAL ENERGY IN Ry =       -35538.99433472

Do you think a larger TEMP parameter may help?

with regards,

On Thu, 20 Jan 2022 at 22:33, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Nobody can help you for this specific case without running it themself,
> and all "general guidlines" were given.
>
> There are always some cases, where it could be difficult to reach better
> convergence.
>
> Eventually a better k-mesh or larger TEMP parameter can help.
>
> Are other quantities converged and STABLE (:ENE :MMT :MMI, :FER ?)
> Am 20.01.2022 um 12:13 schrieb shamik chakrabarti:
>
> Dear Prof. Tran,
>
>                         With alpha=0.05 we are getting maximum convergence
> up to 0.01, however, if I switch alpha=0.25 we are again getting back to
> the cc of 0.1. My query is, should we consider that a maximum charge
> convergence of 0.1 to 0.01 is actually achievable with full hybrid? we are
> getting electrochemical voltage well-matched with the experient with cc 0.1
> to 0.01. However, whether DOS will be reliable?
>
> Looking forward to your advice.
>
> with regards,
>
>
>
> On Tue, 18 Jan 2022 at 11:20, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Prof. Tran,
>>
>>                   I have started the simulation by following your advice.
>>
>> with regards,
>>
>> On Tue, 18 Jan 2022 at 02:06, Tran, Fabien <fabien.tran at tuwien.ac.at>
>> wrote:
>>
>>> Actually, it is better to start the calculation with alpha=0.05 just
>>> after a PBE calculation:
>>> 1) PBE calculation
>>> 2) save_lapw PBE
>>> 3) init_hf_lapw (choose alpha=0.05 in case.inhf)
>>> 4) run_lapw -hf ...
>>>
>>> ________________________________________
>>> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>>> shamik chakrabarti <shamik15041981 at gmail.com>
>>> Sent: Monday, January 17, 2022 12:36 PM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] Converging full hybrid calculation
>>>
>>> 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,
>>> [https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]
>>>
>>>
>>> --
>>> 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
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>>> 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
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.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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