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The effective potential Date: 2009/10/27 11:53 Name: Yen-Hsun Su   <kistic@mail.mse.ncku.edu.tw> Dear Prof.T.Ozaki and OPENMX users, I wanted to use the cube file about the effective potential to draw the effective potential between atoms. But I found that openmx does not generate the file. And how do I get the information???? Thanks very much. Sincerely, Yen-Hsun

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Re: The effective potential ( No.1 ) Date: 2009/10/29 22:55 Name: T.Ozaki Hi, As explained in http://www.openmx-square.org/openmx_man3.5/node18.html *.v0.cube and *.v1.cube are cube files corresponding to the KS potentials for up and down spin states, respectively, excluding the non-local potential, and also excluding the neutral atom potentials if scf.ProExpn.VNA=on (scf.ProExpn.VNA=on is default) If scf.ProExpn.VNA=off, you can obtain the KS potentials in a conventional sense. Regards, TO

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