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

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zhongcy
Posts: 5
Joined: Mon Feb 15, 2021 1:14 pm
Affiliation: Chengdu University

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

Post by zhongcy »

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
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Figure 6
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hpaudya1
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Joined: Tue Mar 21, 2017 7:11 pm
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Re: The color scale of the Figure 6 in the example of MgB2

Post by hpaudya1 »

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

dsc
Posts: 2
Joined: Tue Oct 19, 2021 6:08 am
Affiliation: YanShan university

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

Post by dsc »

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

zhongcy
Posts: 5
Joined: Mon Feb 15, 2021 1:14 pm
Affiliation: Chengdu University

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

Post by zhongcy »

hpaudya1 wrote:
Mon Oct 18, 2021 5:12 pm
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
Hi Har,
Thank you for your reply and illuminating !
Best,
Chengyong

zhongcy
Posts: 5
Joined: Mon Feb 15, 2021 1:14 pm
Affiliation: Chengdu University

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

Post by zhongcy »

dsc wrote:
Tue Oct 19, 2021 8:31 am
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
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

hpaudya1
Posts: 101
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

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

Post by hpaudya1 »

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/MgB ... pert-users

Happy EPWing,
Hari

zhongcy
Posts: 5
Joined: Mon Feb 15, 2021 1:14 pm
Affiliation: Chengdu University

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

Post by zhongcy »

:D
Last edited by zhongcy on Mon Oct 25, 2021 3:39 am, edited 2 times in total.

dsc
Posts: 2
Joined: Tue Oct 19, 2021 6:08 am
Affiliation: YanShan university

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

Post by dsc »

Hi Hari,
This information is very useful, thanks!

Sincerely,
DSC

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