Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Looks as if he is still using PRATT with a small mixing.
As I said before, update to wien2k_14.2
Am 07.12.2014 06:43, schrieb Muhammad Sajjad:
Dear Kevin,
Thank you so much for your answer. Now I have another question. When I finished
TELNES calculation, I need the data of broadening. Where can I find it? I only
can find unbroadening data in case.elnes. Thank you.
Best,
Qingping
From: wien-boun...@zeus.theochem.tuwien.ac.at
Dear wien2k's users,
I am interested in the cfp software by Pavel Novak. On the unsupported
software goodies said that this software calculates crystal field
parameters in rare-earth systems. I want to know can I use it for other
systems such as 5f or d electrons?
Thank you,
Dear Leila,
this is one problem we are working on. 3d and 5f electrons are more
delocalized compared to 4f and this makes the first step - correlated
electrons in the core - more difficult. On the other hand their
selfinteraction is weaker and there are other ways how to get rid of it.
Pavel
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