[Wien] Converging full hybrid calculation

[shamik chakrabarti]

Dear Prof. Tran,

                My system is an antiferromagnetic semiconductor & I am
interested in calculating voltage (obtained from ENE) & DOS. Please advice.

with regards,

On Thu, 20 Jan 2022 at 23:10, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> If your system has a band gap and is nonmagnetic, and you are interested
> in the electronic structure (band structure, DOS)
> then you may consider to use the option -diaghf (see user's guide for
> details), which consists of doing just one iteration on
> top of a PBE calculation.
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
> chakrabarti <shamik15041981 at gmail.com>
> Sent: Thursday, January 20, 2022 12:13 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Converging full hybrid calculation
>
> 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
> <mailto: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
> <mailto: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<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti
> <shamik15041981 at gmail.com<mailto: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
> _______________________________________________
> 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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