Maybe the selection of an improper pseudopotential can cause problems. You
may have a look here
https://departments.icmab.es/leem/siesta/Pseudopotentials/index.html
for pseudopotentials for SIESTA. An option is to use the "atoms" code to
produce your own pseudopotential, but this is something that
Dear Dr. Fthenakis,
Thank you again for answering my questions.
My main doubt isn't only the beta angle, but the whole changes in the lattice
parameters. There are several crystal structures obtained for this
neurotransmitter, and all of them have closer lattice parameters. Besides, it's
I can not find any mistake in your calculations. Maybe you can use a
different base. But, how do you know that the correct angle is 96^o and
not 99^o ? Is this difference very important for you? I mean several
theoretical approaches may have some differences with respect to the
experiment, but
