Spin-texture for a specific band

[shahid-sattar]

Thanks for making Pyprocar available, it is indeed very useful.

While the option of 2D spin-texture contour plot for a specific energy is already available in the code, may I ask if we can also plot the spin-texture of a specific band from a VASP spin-orbit calculation?

[uthpalaherath]

Yes this would be possible after filtering the band(s) you need using PyProcar.filter() and then using that PROCAR to create the spin texture.

Best, Uthpala

On Thu, Jan 28, 2021 at 12:58 PM Shahid Sattar notifications@github.com wrote:

Thanks for making Pyprocar available, it is indeed very useful.

While the option of 2D spin-texture contour plot for a specific energy is already available in the code, may I ask if we can also plot the spin-texture of a specific band from a VASP spin-orbit calculation?

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-- Uthpala Herath PhD Candidate Department of Physics and Astronomy West Virginia University Morgantown, WV 26505

Tel. (304) 216-2535 Email: ukh0001@mix.wvu.edu ukherathmudiyanselag@mix.wvu.edu Website: https://uthpalaherath.github.io/

[shahid-sattar]

Alright. I understand. But then we still need to specify some energy at which we want to calculate the spin-texture, instead of giving the band index.

[uthpalaherath]

I believe if you use that energy to be zero it would set the offset to zero meaning the band you consider. Basically the energy eigen value of the same band. The offset happens with respect to the Fermi level but all the bands are adjusted to that within PyProcar.

I haven’t tried this out myself but do give it a try and let’s see what happens.

Best, Uthpala

On Thu, Jan 28, 2021 at 1:07 PM Shahid Sattar notifications@github.com wrote:

Alright. I understand. But then we still need to specify some energy at which we want to calculate the spin-texture, instead of giving the band index.

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-- Uthpala Herath PhD Candidate Department of Physics and Astronomy West Virginia University Morgantown, WV 26505

Tel. (304) 216-2535 Email: ukh0001@mix.wvu.edu ukherathmudiyanselag@mix.wvu.edu Website: https://uthpalaherath.github.io/

[kashikarravi]

Hi Shahid,

Glad to know that you have asked the same question, which I am facing right now. Did you able to plot the spin texture for a particular band?

[shahid-sattar]

Hi, We can plot the spin-texture passing through a certain energy value in the band structure. However, for a specific band, it is not possible using PyProcar, to the best of my knowledge and experience using it.

[kashikarravi]

Thank you. By any means do you know, how to change the size of the arrow in spin texture, also the range of the kx and ky in the plot.

[shahid-sattar]

range of kx and ky is what you set when generating K-mesh, pyprocar.generate2dkmesh(-0.5,-0.5,0.5,0.5,0,5,7) you can set the range by changing values in this command. Regarding arrow size, I have no idea. May be developers can answer better.

[kashikarravi]

Thank you Shahid. Hi Uthpala, can you comment on the question "How to change the size of the arrow? "