This thread is locked.Only browsing is available.
Top Page > Browsing
Non-local potential EXcluded from vo.cube and v1.cube: why?
Date: 2013/07/25 21:22
Name: Leonardo Makinistian   <lmakinistian@santafe-conicet.gov.ar>


Dear Dr. Osaki,

First off, I would like to thank you very much for the great contribution I think OpenMX is, and for the generosity with which you have chosen to share it.

Secondly, I would like to know the rationale for excluding the non-local potential when outputting the Kohn-Sham potential in files *.{vo,v1}.cube (I mean, why not to output the complete Kohn-Sham potential?). My knowledge of the theory of pseudopotentials is rather limited, so I know I might be asking for something trivial... nevertheless: would you please explain this point (and, if it is not to much to ask, recommend some reference(s) to reinforce my comprehenssion of the matter)?

Best regards,
Leonardo.
メンテ
Page: [1]

Re: Non-local potential EXcluded from vo.cube and v1.cube: why? ( No.1 )
Date: 2013/07/26 06:01
Name: T. Ozaki

Hi,

The non-local potential is an operator given by

\sum_i |v_i>e_i<v_i|

Thus, it cannot be simply added to the other contributions.

Regards,

TO
メンテ
Re: Non-local potential EXcluded from vo.cube and v1.cube: why? ( No.2 )
Date: 2013/07/26 18:43
Name: Leonardo Makinistian  <lmakinistian@santafe-conicet.gov.ar>

Dear Dr. Ozaki,

Thank you for such a prompt response.

Best regards,
Leonardo.
メンテ

Page: [1]