I strongly suggest that you also look at the magnetic moments and what is
going on at the Fermi energy and with the 4f. Both :DIS &:ENE are
relatively crude tests and often don't tell the whole story.
HDLO can also be important for large RMTs similar to what you have.
Last, but not least, did
Hi,
Can you show us how :DIS and :ENE are changing (grep them in case.scf).
FT
On Wednesday 2018-10-31 21:35, Kefeng wang wrote:
Date: Wed, 31 Oct 2018 21:35:38
From: Kefeng wang
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] problems with
Dear all,
I am using wien17.1 to perform the DFT calculations for HoPtBi. For the
Non-magnetic case, the convergence for the SCF calculation has been
achieved using 8000 k points while for the AFM case, it is not convergent
at all using 4096 k points after 100 iterations. The charge and energy
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