[Wien] Converging full hybrid calculation

[Tran, Fabien]

For magnetic systems the option -diaghf is not recommended; this would be a bad approximation.

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, January 20, 2022 6:51 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Converging full hybrid calculation

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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><mailto: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><mailto: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><mailto: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><mailto: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,
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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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--
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<mailto: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