Hi,
The script that D. Koller was using to run the optic code at each
iteration to calculate the dielectric function epsilon has never been
added to the released versions of WIEN2k. As a simplified procedure,
you can first calculate epsilon with PBE to get alpha once for
all from the formula in the paper (alpha_opt = 0.147 + 0.634/epsilon)
and then use this alpha_opt in case.inhf for the YS-PBE0 calculation.
I would not use B3LYP, since the formula alpha_opt would need to be
refited.
FT
On Wednesday 2017-03-01 22:16, Mohammed Abujafar wrote:
Date: Wed, 1 Mar 2017 22:16:36
From: Mohammed Abujafar <mabuja...@yahoo.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)
Dear WIEN2k developers and users,
I am trying to calculate the band gaps with hybrid functionals (B3LYP and Y
S-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and T
ran which is published in J. Phys. Condens. Matter in 2013. I am concerning
about getting the optimal value of alpha using WIEN2k. It is not obvious how
to do that in the userguide. Please,if possible, give me more detail steps
for optimizing the value of alpha in the hybrid functional using WIEN2k. Any
kind of help will be grateful.
With best regards
M. Abu-Jafar
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