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The problem difference charge density
Date: 2019/06/17 10:31
Name: Alisa

Dear Developers,
Hello, I have one question about difference charge density,
1. (the difference charge density at x.tden.cube)atomic positions cannot be expanded periodically.But I find that charge density can expand by periodic symmetry. I want to simultaneously expand atomic positions and charge density, I want to to known how to perform it.

Best regards,
Alsia
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Re: The problem difference charge density ( No.1 )
Date: 2019/06/17 12:23
Name: Naoya Yamaguchi

Hi,

Please refer to the following:
http://www.openmx-square.org/openmx_man3.8/node173.html

Regards,
Naoya Yamaguchi
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Re: The problem difference charge density ( No.2 )
Date: 2019/06/17 13:47
Name: Alisa

Hi
When I'm done runing cube2xsf a.tden.cube, files that have a.tden.xsf extention is generated. When I use VESTA to expand a 2x2x2 supercell, only the differential charge density can be periodically shifted, the atomic positions still cannot expand to a 2x2x2 supercell.

Thank you!
Alisa
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Re: The problem difference charge density ( No.3 )
Date: 2019/06/17 14:15
Name: Yung-Ting

Dear Alisa,

A 3D isosurface of a cube file can be showed in the OpenMX Viewer. The period density and atoms can be plotted at the same time. If the regular mesh is not so huge, it may be another option to show a period differential charge density in chrome browser.

Reference: https://doi.org/10.1016/j.jmgm.2019.03.013 .
Arxiv : https://arxiv.org/abs/1904.03992 .

Best regards,
YT
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Re: The problem difference charge density ( No.4 )
Date: 2019/06/17 15:11
Name: Naoya Yamaguchi

Dear Alisa,

I tested cube2xsf by converting a cube file to a xsf files on a computer, and I confirmed that drawing by VESTA (Ver. 3.4.4) works well.
When using VESTA without cube2xsf, I remember that I required more operations to draw a periodic structure. And, I write a instruction as below:
1. Open a structure file such as a cif or coord.xsf file to draw the supercell.
2. Menu: Edit->Edit Data->Volumetric Data
3. Then, Import cube files. (Note that you may need unit conversion if the unit in cube files are different from a structure file.)

Another solution is to use XCrySDen instead of VESTA.
In addition, Dr. Yung-Ting Lee's suggestion is also useful.

Regards,
Naoya Yamaguchi
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Re: The problem difference charge density ( No.5 )
Date: 2019/06/28 10:38
Name: Alisa

Hello Naoya Yamaguchi,
Thank you for your response! My problem has been soved.
Best regards,
Alisa
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Re: The problem difference charge density ( No.6 )
Date: 2019/06/28 10:40
Name: Alisa

Hi,
Dr. Yung-Ting Lee
Thank you very much for your advice.
Best regards,
Alisa
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