Re: Max number of symmetry independent centers

Posted by Coen de Graaf on July 11, 2001 at 15:17:38:

In Reply to: Max number of symmetry independent centers posted by Agris Klimkans on June 30, 2001 at 23:27:10:

As far as I can see, this number does not include the point charges when defined with the keyword XFIE. I just succesfully run a test job with more than 5000 symmetry unique point charges.

Coen

PD: Maybe this is completely irrelevant to your work, but if you are trying to represent a Madelung field with your point charges (in the case of an ionic solid state compund), watch out with the so-called Evjen charges. They only correctly reproduce the Madelung potential for the simplest crystal structures like the cubic fcc.

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• Eric Shmookler, M.D. : Max number of symmetry independent centers Eric Shmookler, M.D. 15:57:16 2/05/02 (0) 204.74.0.139

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Comments:
: As far as I can see, this number does not include the point charges when defined with the keyword XFIE. I just succesfully run a test job with more than 5000 symmetry unique point charges. : Coen : PD: Maybe this is completely irrelevant to your work, but if you are trying to represent a Madelung field with your point charges (in the case of an ionic solid state compund), watch out with the so-called Evjen charges. They only correctly reproduce the Madelung potential for the simplest crystal structures like the cubic fcc.