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Basis Sets Date: 2023/05/17 17:07 Name: Ziba Torkashvand   <zi.torkashvand@gmail.com> Dear OpenMX users During my calculations, I encountered a misunderstanding. I have used standard basis sets for Sn and S for the SnS2 structure as Sn7.0-s3p2d2 and S7.0-s2p2d1f1, respectively. First, I calculated the band structure for this structure and then calculated DOD and PDOS. My question is: when we use wave function expansion for example up to d2 for Sn, why do we have PDOS up to d5? And my other question is: is it possible or acceptable that I expand the basis set up to d5 rather than the standard basis set? Thanks Ziba

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Re: Basis Sets ( No.1 ) Date: 2023/05/17 18:35 Name: Naoya Yamaguchi Hi, The labels of 'd1', 'd2', ... , 'd5' in the PDOS output are irrelevant to those in the basis sets (e.g. Sn7.0-s3p2d2; S7.0-s2p2d1f1). For the meaning of the labels in the PDOS filenames, please refer to https://www.openmx-square.org/forum/patio.cgi?mode=view&no=1388 . >And my other question is: is it possible or acceptable that I expand the basis set up to d5 rather than the standard basis set? It is possible. Regards, Naoya Yamaguchi Re: Basis Sets ( No.2 ) Date: 2023/05/17 20:43 Name: Ziba Torkashvand  <zi.torkashvand@gmail.com> Dear Dr. Yamaguchi, Thank you very much for your reply.

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