Dear Andrei and Marcos,
1) As a DFT problem, i used La in its +3 state along with non-linear core
correction with pseudocore, Not semocore
states.
La(+3) PP gen configuration is :
5s2 1.83
5p6 2.19
5d0 3.00
4f01.25 with pseudocore radius 1.50 bohr.
I th
I managed to compile it with an old arch.make copied from Siesta 2.0.2, but
that's only because the configure script from FoX runs successful in this case.
I want to use a new MPI version (OpenMPI) instead, because the old one was
specific to InfiniPath, and I don't have that on the complete cluste
Marcos is right. It seems like at the beginning something is being configured
on the FoX directory, but as long as you first copy your own arch.make that
used to work in previous versions you are fine (are you compiling SIESTA for
the very first time?) .
I compiled 3.0b with my arch.make
