Same problem for me, but never resolved
> Dear Siesta users and developers,
>
>
>
> I want to do some LDA+U calculations by the ldau version of siesta. I
> compiled it with the same makefile as I used for siesta-3.2. I have tested
> the example of Fe_ldau in the subdirectory of Siesta. Howeve
Dear Siesta users and developers,
I want to do some LDA+U calculations by the ldau version of siesta. I
compiled it with the same makefile as I used for siesta-3.2. I have tested
the example of Fe_ldau in the subdirectory of Siesta. However, it turned out
that when I use only 1 core the execut
Dear Siesta users,
Recently I perform calculation for boron nitride bilayer, changing
intelayer distance, minimum Total energy gets wrong distance with respect
to other experimental/theoretical works.
so, what is wrong?
with using my own pseudopotential (xc=vw) and siesta default basis.
Thanks in
