[Wien] Query regarding the k path selection for a supercell

[Anupriya Nyayban]

Dear experts and users,

I have done the  band structure calculation for the case 2) ABxD(1-x)X3
having space group of 2-P-1 along Gamma to X, and Y-Gamma-Z directions
without the spin polarization. Firstly, I have performed all the steps
except "x irrep -p" and have found the following two band structures. The
band structure gives almost straight energy levels which suggests almost no
variations of the orbital energy levels along different k points, and it
makes me worried. Secondly, I have done all the steps including "x irrep
-p". But "x spaghetti -p" does not show any plot (even not in
case.spaghetti_ps) rather gives "here 1 Ci". The mailing lists suggests
this could be due to the fact that case.irrep (up/dn) is not fitting into
case.output1. But my case is without spin polarization and there is no
case.irrep (up/dn) files.
 I am eagerly waiting for your valuable suggestions!!


Thank you!!


https://drive.google.com/file/d/1lmvw5gHCu1toPvpE5jZC4lDNoCsANUaj/view?usp=sharing
https://drive.google.com/file/d/138U3dxXZaIKrkuB4xXvWQj5MmtT0ME6_/view?usp=sharing
-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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