Dear WIEN2K users.
My project involves XPS study of adsorbed molecules on the surface of
graphene.
As a starting point, I have tried to calculate binding energy for a 1S core
state of pristine graphene but I did not succeed. The value 296.8 eV I have
got is too far from the experimental results 28
Hi,
That's a bit strange. Can you send the struct file.
Which version of WIEN2k do you use?
FT
On Wednesday 2017-07-26 18:47, Arena Konta wrote:
Date: Wed, 26 Jul 2017 18:47:55
From: Arena Konta
Reply-To: A Mailing list for WIEN2k users
To: wien
Subject: [Wien] Limit of RmtKmax
Dear Wien2
Dear Wien2k Users,
How to check if my calculations are beyond "approximate numerical linear
dependency"? The below calculations were converged with the criterion -ec
0.01 and -cc 0.01 on a fine mesh k-point to determine a good Fermi
level energy accuracy (simple mettalic 3D compound coi
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