Sumo-optplot issue
Ah-Abd-Ellatife opened this issue · 2 comments
I am currently utilizing the sumo-optplot tool to visualize the output data (Real and Imag and absorption) from my DFT calculations performed using VASP. Typically, the sumo code calculates the average values from the x, y, and z directions. However, in my recent run, I have obtained different values along each direction and even obtained values for the directions (xz, xy, zy) not zero as they usually are. I am curious to understand the situation and how the sumo code determines the average value. or how will it plot
2.zip
1.zip
here is data for to different cases
The off-diagonal terms are there in the underlying Python code, but at the moment the command-line optplot only provides access to the diagonal terms or an average over them.
If you'd like to experiment with implementing a plot with the off-diagonal terms, this line (and the argument parser) need to be changed to allow mode="full" to be passed to calculate_dielectric_properties().
From there the plotter might need tweaking to show/select the extra lines.
@ajjackson
Thank you for your response. I could appreciate an explanation regarding the mathematical relationship or function used to calculate the total values from the given six directional values [imag_xx, imag_yy, imag_zz, imag_xy, imag_yz, imag_xz]. Specifically, how these values are combined to obtain the overall total value. Your insights on this matter would be highly valuable.