Dear Prof. Peter,
Thanks a lot. I got it now.
With kind regards
Lawal
On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha
wrote:
> Thank you very much for your suggestion. Yes, I have tried different
> size of heavier plotting but in vain. What I observed was, the program
Thank you very much for your suggestion. Yes, I have tried different
size of heavier plotting but in vain. What I observed was, the program
does not read/recognise my jtype input for my case, because on w2web
only atom number and size are printed. However, I can plot the band
structure without
Dear Gavin,
Thank you very much for your suggestion. Yes, I have tried different size of
heavier plotting but in vain. What I observed was, the program does not
read/recognise my jtype input for my case, because on w2web only atom number
and size are printed. However, I can plot the band structu
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 w
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 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 P
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 pa
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?
8 matches
Mail list logo