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SMTG-Bham / sumo

Heavyweight plotting tools for ab initio calculations
https://smtg-bham.github.io/sumo/
MIT License
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Hi all, I want to plot all the orbitals associated with my materials in the band structure. How to do this? #163

Open SubhasmitaRay opened 2 years ago

ajjackson commented 2 years ago

Hi Subhasmita,

there are orbital projection features described here which should be useful: https://smtg-ucl.github.io/sumo/sumo-bandplot.html#projected-band-structures

There will be a couple of problems with plotting "all" the orbitals

SubhasmitaRay commented 2 years ago

Thank you. I want to plot 4-5 orbitals, Is there any possibilities to do this?

Thanking You.

ajjackson commented 2 years ago

That should be possible in stacked mode; the docs say it is, so if it doesn't work you can report a bug 😅

SubhasmitaRay commented 2 years ago

Thank You.

SubhasmitaRay commented 2 years ago

Hi, How to change the color in stack mode? It is taking the default color.

SubhasmitaRay commented 2 years ago

I defined one conf file and kept it in the same directory. while giving the command --config my_colours.conf, It is not taking the defined color.

ajjackson commented 2 years ago

@utf @badw any ideas? I haven't used this feature for a while. Does the colour config only affect the DOS?

SubhasmitaRay commented 2 years ago

to check the contribution of different orbitals, It is necessary to differentiate the color. the default colors are not that bright, all color looks similar. Kindly help.

ajjackson commented 2 years ago

Yellow and blue are complementary colours, they contrast as much as possible. Designing larger sets of equally-contrasting colours is quite a difficult problem.

Still, it does make sense for the colours to match the config file and DOS so if that isn't working we should look into it.

ajjackson commented 2 years ago

@utf I see you did some work on colours recently. Will this help our user here?

utf commented 2 years ago

Unfortunately the projection colours are hardcoded here: https://github.com/SMTG-UCL/sumo/blob/f754c45dbd2f387c8fb0d2dd06c991fdc4f9be0f/sumo/plotting/bs_plotter.py#L627

It would be good to make this customisable.

SubhasmitaRay commented 2 years ago

Hi, I want to plot s and p orbitals of two elements. total 4 projection I want to see. Kindly tell me, How can I do this?

thanking you.

On Fri, 1 Apr 2022 at 13:47, Adam J. Jackson @.***> wrote:

Hi Subhasmita,

there are orbital projection features described here which should be useful: https://smtg-ucl.github.io/sumo/sumo-bandplot.html#projected-band-structures

There will be a couple of problems with plotting "all" the orbitals

  • In RGB mode you are limited to three contributions due to the way the colourspace is represented. More than 3 would be very difficult to interpret; to be honest, 3 is quite hard to interpret in practice. These plots may not be very accessible for our colourblind colleagues.
  • The stacked mode allows you to include more, but again one should consider carefully what is legible in practice. Consider using several plots if you need to examine the behaviour of more than a few orbitals.
  • We cannot decompose by the first quantum number (i.e. cannot separate 1s, 2s, 3s, ...); this information does not exist in the VASP outputs.

— Reply to this email directly, view it on GitHub https://github.com/SMTG-UCL/sumo/issues/163#issuecomment-1085583997, or unsubscribe https://github.com/notifications/unsubscribe-auth/AYQGDW3LWAT4I24EZREKWHLVC2WK5ANCNFSM5SHUWG5Q . You are receiving this because you authored the thread.Message ID: @.***>

ajjackson commented 2 years ago

Stacked mode works ok for me. E.g. for the Cs2SnI6 test data:

sumo-bandplot --project Cs,Sn.s,Sn.p,Sn.d --mode=stacked

band