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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.

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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 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.

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