Sorry, a mistake in the previous post, but info at link is correct. In
other words:
Check in case.insp that "line switch" is set to 2 and try increasing the
"size of heavier plotting" (much larger than the default value of 0.2
from SRC_templates and/or jsize in section "3.11.5 Bandstructure
1) I tried to plot band character by editing case.insp as explained in
the user guide, but band character for the selected orbital is not
showing. I run a TiC example as test-case and it works fine, what
could have been the problem?
The band character plot using the default "line switch" of
Thanks for the report.
However, I would call this not a bug, but a "feature" (or maybe the bug
is that it does not complain when s or p electrons are selected).
It does not make sense to apply LDA+U to s or p electrons. They are
always delocalized (non-correlated) electrons.
Am 10.10.2018
Dear wien2k developers,
I think there is a bug in orb which shows up when a Hubbard U is being
applied to L=1 (p) electrons.
In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give
that, for example, in a case of case.inorb like the one below:
1 3 0
Dear Prof. Laurence Marks,
Thank you so much for your reply.
I will check on the points that you mentioned and also try the MSR1a option. In
the meantime I will be equally grateful if someone respond to my first question.
With kind regards.
Lawal
On Wednesday, October 10, 2018, 8:03:17
Concerning 2), I believe hexagonal is always the primitive cell, with the
caveat of rhombohedral cells.
Concerning 3), it is hard (impossible) to answer without more information.
It could be any of: a) too large RMTs, b) not enough iterations to converge
the forces, c) inappropriate convergence
Dear Developers and Users,
I need help on these three problems.
1) I tried to plot band character by editing case.insp as explained in the user
guide, but band character for the selected orbital is not showing. I run a TiC
example as test-case and it works fine, what could have been the problem?
Hello,
I carried out the calculations with the external magnetic field. However, I
have a puzzle. I found that the results without the external magnetic field and
that with the external magnetic field value equal zero (namely define Bext=0 )
are different. The calculated magnetic moments
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