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-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik
chakrabarti <shamik15041...@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
<shamik15041...@gmail.com<mailto:shamik15041...@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.t...@tuwien.ac.at<mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
on behalf of shamik chakrabarti
<shamik15041...@gmail.com<mailto:shamik15041...@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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