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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
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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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