As we decided to provide protocols in this package using PseudoDojo pseudos, I think it is worth to collect here the errors encountered by Siesta while running calculations with the aforementioned preudos. Two are the common errors (taken from the Siesta README_PSML file):
Sometimes it is not possible to execute successfully the default split-norm algorithm. Solution: use the option: PAO.TailSplitNorm T
The default perturbative scheme for polarization orbitals can fail in very specific cases. Solution: include the species label in the block to request a non-perturbative scheme:
%block PAO.PolarizationScheme
Mg non-perturbative
%endblock PAO.PolarizationScheme
Fixes will become part of the atom_heuristics I guess, at least for the moment.
First set:
Ge of nc-fr-04_pbe_stringent_psml requires non-perturbative option
Mg of nc-fr-04_pbe_stringent_psml requires non-perturbative option
As we decided to provide protocols in this package using PseudoDojo pseudos, I think it is worth to collect here the errors encountered by Siesta while running calculations with the aforementioned preudos. Two are the common errors (taken from the Siesta README_PSML file):
Fixes will become part of the atom_heuristics I guess, at least for the moment.
First set: