The color scale of the Figure 6 in the example of MgB2

General
1

Dear all,
I notice the Figure 6 in the example of MgB2 on the official website of EPW was created by VESTA, and I can basically reproduce this Figure. But I cannot know how to give this color scale in VESTA, I has tried to find it in its manual, but I cannot find any instruction.Is there someone can show me how to create this color scale ?

Best regards
Chengyong Zhong

2

Hi zhongcy,

I think it is not possible to show the color scale on the side of your FS plot in a single plot. However you can use the color scale from 2D Data Display. For this go to; Utilities/2D Data Display … click Slice and then OK. The color scale correspond to your main plot. Export the images and merge them.

I hope it helps,

Best,
Hari

3

Hi zhongcy,
In my calculation, python fermi_surf.py --fs -y nscf.out shows “Missing key” how to solve? The nscf.in is the file in the example.

I am looking forward to your reply.

Sincerely,
DSC

4

Hi Har,
Thank you for your reply and illuminating !
Best,
Chengyong

5

Hi DSC,
Actually, I obtained this figure not follows the instruction given by the website on Youtube. In other words, I didn’t create the FS’s data from fermi_surf.py. In fact, you can search the recent tutorial of 2021 (https://epw2021.oden.utexas.edu/) , you will find a new tutorial on Hands-on session (Thu 6) which gives a new method to plot this kind of figures.
Bests,
Chengyong

6

Hi DSC,

The “Missing Key” appears because you do not have data for that specific k-point. Is your nscf calculation correctly done with nsym = .true. flag?

If you want to use EPW to plot Fermi surface (and color gap on this), a new implementation is available in EPW. For this, use “fermi_plot = .true.” in your input. For detail see https://epwdoc.gitlab.io/source/doc/MgB2.html#note-for-expert-users

Happy EPWing,
Hari

7

:smiley:

8

Hi Hari,
This information is very useful, thanks!

Sincerely,
DSC