Dear Prof. Marks and Prof. Blaha,
Thank you, your responses are helpful and informative. I will try to
explore the effects of these functionals and focus on the U on f case.
Yours sincerely,
Hung-Yu
On Fri, Oct 14, 2016 at 11:14 AM, Peter Blaha
wrote:
> I can confirm that 2 l-values per atom
I can confirm that 2 l-values per atom do not work with lapwso, but
should work with lapw1.
However, I do not have a fix for this and in fact I do not really plan
to introduce one, since I do not believe in putting U on two different l
values for the same atom is good physics.
For instance i
Dear Pablo,
I attach the "fine" structure file TiO2-sup.struct_sgroup
I again recommend to erase (rather by using w2web
if you are not perfectly familiar with the formatting)
the Cu1 atom located at 0 0 0.
Best regards
Tomas
Dear Pablo,
I tried to play with your structure and I succeeded.
First, run
x supercell
always one cell in x- y- and z- directions
zero shift in all directions
Enter your target lattice type:
P
(you must choose primitive lattice in order to break
the symmetries you do not want there).
Z
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