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[utf]

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[subhadipniser333]

Hey How can I give a dotted line label to the band plot in sumo-bandplot . anyone can help?

[ajjackson]

This is not currently available, but has been requested a few times including this merge request #68 where we reached some agreement on how those options could work. I'm sorry that we haven't got this into Sumo yet.

As a temporary hack, you could add the code
plt.axhline(0, 0, 1, linestyle='--', color='k')
to line 431 of sumo/cli/bandplot.py. This will draw a dashed black horizontal line at zero. The code needs to be indented by four spaces to bring it in-line with the following block (if save_files: ...).

In Sumo, zero will be the VBM for a semiconductor. We do not consider the Fermi energy of band structure calculations to be reliable, so the VBM is a more useful reference point. (And makes it easy to read the bandgap!)

[subhadipniser333]

Hey Adam, Thanks for your comment. I got a dashed line at zero. Can you help me with one more thing. is there any tool in sumo which can give me a band structure with showing contribution from bulk and surface atoms with different colour. Thanks,

…

On Wed, May 5, 2021 at 11:54 PM Adam J. Jackson ***@***.***> wrote: This is not currently available, but has been requested a few times including this merge request #68 <#68> where we reached some agreement on how those options could work. I'm sorry that we haven't got this into Sumo yet. As a temporary hack, you could add the code plt.axhline(0, 0, 1, linestyle='--', color='k') to line 431 of *sumo/cli/bandplot.py*. This will draw a dashed black horizontal line at zero. In Sumo, zero will be the VBM for a semiconductor. We do not consider the Fermi energy of band structure calculations to be reliable, so the VBM is a more useful reference point. (And makes it easy to read the bandgap!) — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#128 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AT6WIKU3NQQCYIMKOQBPRDDTMGEMRANCNFSM4VAVT3CA> .

-- *SUBHADIP PRADHAN* RESEARCH SCHOLAR SCHOOL OF PHYSICAL SCIENCE NISER, BHUBANESWAR ODISHA-752050, INDIA

[ajjackson]

I don't think this is possible right now but it might be doable through some abuse of the --atoms option. @utf any ideas?

I would expect that rather than a band structure (which will be quite different for a slab than for the corresponding bulk material) the most appropriate analysis method would be an LDOS where the density of states is plotted against a spatial coordinate through the slab and into the vacuum. I'm afraid I'm not familiar with any specific existing tool for doing this with VASP.

[utf]

Yeah, this is currently possible for a density of states using the --atom option but not for a band structure.

[subhadipniser333]

Thanks Adam and Alex for your reply.

…

On Sat, May 8, 2021 at 1:54 AM Alex Ganose ***@***.***> wrote: Yeah, this is currently possible for a density of states using the --atom option but not for a band structure. — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#128 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AT6WIKVULILBYATITWCKZ53TMREAHANCNFSM4VAVT3CA> .

-- *SUBHADIP PRADHAN* RESEARCH SCHOLAR SCHOOL OF PHYSICAL SCIENCE NISER, BHUBANESWAR ODISHA-752050, INDIA