- Date: 2011/07/05 06:23
- Name: Julio Aguiar
- Dear Dr. Ozaki,
For some years I have used Hartree-Fock methods such as (Froese Fischer, R. Cowan programs all for free atom). And I have little experience in DFT.
I started using ADPACK package smoothly, but my step to OPENMX was frustrating, because I do not have sufficient knowledge to build a structure in the input: Atoms.SpeciesAndCoordinates.Unit and/or atoms.UnitVectors.
I understand it's a spatial arrangement of atoms in the grid, an example can be seen in DFT_DATA for Si8.dat, but I can not find way for example: Aluminium.
I would greatly appreciate your help