[Wien] Converging full hybrid calculation

[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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