I am working with TiCoSb system. I wanted to plot its band structure using VASP. I calculated the DOS with VASP successfully but I am not able to figure out how exactly to calculate and eventually plot the band structure using VASP.
The attached Pdf helps to explain some aspects of the same but doesnot expalin how to plot the band structre using vasp.
Thank you.
Hi Bonny,
The pdf you've attached seems to have pretty much all info you need to perform the calculation of the bands. If I understood it correctly, your main trouble is with the plotting of the results, isn't it? One way of doing this would be to write a small code to parse the EIGENVAL file and write another file that can be read by, say, xmgrace. Alternatively, you can also do the trick by using some good tools available online, like p4vasp http://www.p4vasp.at, ASE https://wiki.fysik.dtu.dk/ase, among others. If you are working with supercells and want to obtain the band structure with respect to the primitive cell Brillouin zone instead, then I'd recommend my own code, BandUP, available at https://www.ifm.liu.se/theomod/compphys/band-unfolding. I hope this helps.
All the best,
Paulo.
Dear Paulo,
The information was indeed very helpful and thanks for sharing your own code too.
Cheers,
Bonny.
When you work with p4vasp, remember that it does not work properly with non-latin characters in the path. So, if you have spaces or cyrillic (or any non-latin) characters in the path to your "vasprun.xml" - you'll get an error, when using p4vasp.
Hello Bonny Dongre
Could you help me with how one calculates dos using vasp????
Need to know the steps as what wikipedia and examples have suggested... there a some confusions.
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