Top Page > Browsing

Off-diagonal part of the Kohn-Sham potential Date: 2023/03/23 09:39 Name: Hiroaki Tanaka   <hiroaki-tanaka@issp.u-tokyo.ac.jp> Dear developers, I am investigating the output files from non-collinear calculations. The OpenMX website says that System.Name.v0.cube and System.Name.v1.cube includes the Kohn-Sham potential without the non-local part for up and down spins, respectively. If I understand correctly, there is non-zero off-diagonal part of the Kohn-Sham potential in the non-collinear system. Can I export the off-diagonal part by setting the appropriate keyword? Best regards, Hiroaki Tanaka

Page: [1]

Re: Off-diagonal part of the Kohn-Sham potential ( No.1 ) Date: 2023/03/26 05:03 Name: Naoya Yamaguchi Hi, You can get them by outputting data stored in an array `Vpot_Grid_B` or `Vxc_Grid_B`, and you can modify `OutData.c` as follows. https://gist.github.com/Ncmexp2717/63ef84d485ebcd07178099ce61fe83ce `Vpot_Grid_B[2]` and `Vpot_Grid_B[3]` stores the real and imaginary part of the alpha-beta component, respectively. Regards, Naoya Yamaguchi Re: Off-diagonal part of the Kohn-Sham potential ( No.2 ) Date: 2023/03/30 09:41 Name: Hiroaki Tanaka  <hiroaki-tanaka@issp.u-tokyo.ac.jp> Dear Dr. Yamaguchi, Sorry for my late response. Thank you for the method to obtain the data! Best regards, Hiroaki Tanaka

Page: [1]