This thread is locked.Only browsing is available.
Top Page > Browsing
differential charge density
Date: 2023/09/13 11:12
Name: wiwik   <wiwikfis@gmail.com>

Dear Openmx developers,

I will determine the differential charge density of B-doped graphene. The structure optimization calculation produces several cube files, namely B.tden.cube, B.v0.cube, B.vhart.cube, and B.dden.cube. Which file should I use to determine the differential charge density and how do I determine the differential charge density?

Thanks for your reply,


Sincerely,
Wiwik
メンテ
Page: [1]

Re: differential charge density ( No.1 )
Date: 2023/09/13 12:10
Name: T. Ozaki

Hi,

Using the tden files for the non-doped and doped systems, you can follow
the way explained at

https://www.openmx-square.org/openmx_man3.9/node209.html

to calculate the difference charge between the two systems.


Regards,

TO
メンテ
Re: differential charge density ( No.2 )
Date: 2023/09/13 12:45
Name: wiwik  <wiwikfis@gmail.com>

Dear T. Ozaki,

Thank you very much for your kind and fast reply.
I appreciate a lot.
What is meant by input1 and input2 in the command %./diff_gcube input1.cube input2.cube output.cube?
Thanks for your reply,


Sincerely,
Wiwik
メンテ
Re: differential charge density ( No.3 )
Date: 2023/09/13 22:13
Name: T. Ozaki

Hi,

They are the tden.cube files for your two systems.

Regards,

TO
メンテ

Page: [1]