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Pseudopotential vps file
Date: 2012/09/18 11:46
Name: Kwangwoo

Dear Dr. T. Ozaki and all users

I have a question about pseudopotential file, xxx.vps.

At DFT_DATA11/VPS directory, there is C_CA11.vps file and in that file, the option for calculating pseudopotential is as follows:

number.vps 3
Blochl.projector.num 4
local.part.vps 1

So I think that the pseudopotential looks like this

ln(r) / r / local_part / nonlocal_s_orbital(x4 because of Blochl.projector.num) / nonlocal_p_orbital(x4) / nonlocal_d_orbital(x4)

I expected that in one line, there are 1+1+1+4+4+4=15 numbers. However, in the file, there are 27 numbers!
What is wrong with my guess? Does anyone know about it?

Thank you very much.

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Re: Pseudopotential vps file ( No.1 )
Date: 2012/09/23 18:23
Name: T.Ozaki


Since C_CA11 is a file for j-dependent pseudopotentials, it includes

ln(r) / r / local_part / nonlocal_s_orbital(x4) for j+1/2 / nonlocal_s_orbital(x4) for j-1/2 / nonlocal_p_orbital(x4) for j+1/2 / nonlocal_p_orbital(x4) for j-1/2 / nonlocal_d_orbital(x4) for j+1/2 / nonlocal_d_orbital(x4) for j-1/2

Thus, there are 27 columns in total.


Re: Pseudopotential vps file ( No.2 )
Date: 2012/09/24 16:47
Name: Kwangwoo

Thank you very much, T. Ozaki !!!

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