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
<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> 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> on behalf
of shamik chakrabarti <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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Phone: +43-158801165300
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