[ase-users] << choosing SIESTA pseudo automatically from script >>

[I. Camps]

Hello ASE user & developers,

One of the SIESTA calculator mandatory options is to select the local
density approximation.

Question: if I have different type of pseudos in the SIESTA_PP_PATH for the
same atom, will ASE select the correct one based on the option in the
calculator call?

The picture I am imaging is something like this:

- one file for the oxygen atom in the LDA approximation: O_LDA.psf
- one file for the oxygen atom in the GGA approximation: O_GGA.psf

(the structure of the name is only as an example)

In this way:
- putting calc = Siesta(label=name, xc='LDA', meshcutoff= mesh, basis='sz',
mix=0.01, kpts=[1, 1, 2]) will select O_LDA.psf and create a O.psf symlink
to it and the calculation will run using LDA.

- putting calc = Siesta(label=name, xc='GGA', meshcutoff= mesh, basis='sz',
mix=0.01, kpts=[1, 1, 2]) will select O_GGA.psf and create a O.psf symlink
to it and the calculation will run using GGA.

This will be very useful in making comparative studies and avoid
copying/deleting pseudos to/from SIESTA_PP_PATH folder.

I tried to change the atom name, putting O_GGA instead O in the Atoms
definition inside the python script, but did not work (doing this directly
in a FDF input file works)

Best regards,

Camps

[]'s,

@mps
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