[Wien] Converging full hybrid calculation

[Peter Blaha]

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
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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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-- 
-----------------------------------------------------------------------
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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