Dear Alberto,
Thank you for your file. I looked carefully at this file and performed
several tests. What I found out may be useful.
Here's what I did.
I compared the optical calculation in SIESTA 2.0 and SIESTA 3.0 versions
playing with TYPE and SIZE of the basis set.
It turns out that in SIESTA 2
Oops, I forgot to add the .fdf file.
Fixed!
2012/1/30 Alberto
> Dear Artem,
>
> Thank you very much for your reply. It seems to me too that we are dealing
> with a bug of the program, as you point out in you mail.
>
> Together with this mail you will fing a "minimal working example" of my
> cal
Dear Artem,
Thank you very much for your reply. It seems to me too that we are dealing
with a bug of the program, as you point out in you mail.
Together with this mail you will fing a "minimal working example" of my
calculation, I performed the same calculation as the one in this .fdf file
that I
Dear Alberto,
I have also experienced the same problem with siesta-3.0 version and could
not not find any solution. However, what I have found may relevant and
pertinent to your embarrassment.
I was trying to calculate optical properties of one atomic layer of
graphene (as a test system for sies
Dear Siesta Users,
I'm trying to use siesta-ldau to improve an optical calculation of
Hexagonal GaN. Former calculations in siesta-3.1 with GGAs and LDAs where
working just nice, but now (using siesta-ldau) i'm getting an error message
without even changing the calculation: just normal LDA or GGA.
