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Filename.dden.cube file
Date: 2020/12/14 01:49
Name: Riemann Dearakhshan   <riemann.derakhshan@gmail.com>

Dear All,

Hope you are doing well.

After performing Non-collinear calculations (Spin-orbit included) for a 2D material which metal atom is placed on top of it, as output file I got three cube files entitled "Filename.dden.cube", "Filename.den0.cube" and "Filename.den1.cube". I'm wondering what physical quantities representing these three files respectively. I will highly appreciate it if anyone introduce me some references which above mentioned quantities are discussed in more detail.

Regards,
Riemann
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Re: Filename.dden.cube file ( No.1 )
Date: 2020/12/14 13:40
Name: Naoya Yamaguchi

Dear Riemann,

.dden: electron density - atomic charge density
.den0: up-spin electron density
.den1: down-spin electron density

You can find them in a source file of "OutData.c".
Please see also eqs. (5), (6) in http://www.openmx-square.org/tech_notes/tech1-1_2.pdf

Regards,
Naoya Yamaguchi
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