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Atoms.SpeciesAndCoordinates Date: 2011/07/05 06:23 Name: Julio Aguiar   <jaguiar@arn.gob.ar> 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 Sincerely, Julio

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Re: Atoms.SpeciesAndCoordinates ( No.1 ) Date: 2011/07/06 00:46 Name: T.Ozaki Hi, Like Si8.dat and Febcc2.dat, basically all you need is to specify a unit cell and internal atomic positions. Regards, TO

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