ABINIT Discussion Forums

A real system of alpha-NaFeO2 (a_NaFeO2.cif), was described as triclinic (t_NaFeO2.cif) in order to get via molecular dynamics calculations the most preferable with respect of the energy structure (it is assumed, it should be a_NaFeO2.cif). The question is: how exactly the input file has to be built (variables etc) and what sort of potentials have to be used?
Thanks in advance.

t_NaFeO2.cif a_NaFeO2.cif t_NaFeO2.in a_NaFeO2.inf
https://yadi.sk/d/khquQVLPoQyD5

Are you have ideas?

How to build the input file for a crystal is explained in the tutorials of Abinit.
Now, which pseudos and which functional to be used, one can look at the literature to see what has been used before.
Here, Fe is probably magnetic such that PAW and DFT+U should probably used with PBEsol for example.
Best wishes,
Eric