[Wien] Re : band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear P. Blaha and Xavier.

Thanks for your prompt replies on my doubt.

Related to the reply of P. Blaha, it is noticed that in my case both
structure files are generated by using approximately same lattice constant
(Sorry to don't mention this in my earlier mail). Hence, as the unit cell
is not doubled, the concept of back folding may be ruled out. Please, find
the attached case.struct files for the details of the two cases. I am
waiting to listen your further comments on this..?

In addition, as we known, the Brillouin zone for Fm3m space group is truncated
octahedron, while for P1 space group it is cubic type. The case.klist_band
file is generated from xcrysden for Fm3m space group and the same
case.klist_band file have been used for second case (P1 space group) also
to define the k-point path. Is it cause any problem related to my doubt.

For the reference of Xavier, i have attached the case.struct files related
to the two cases along with this mail.

Your replies are very helpful to understand the things related to band
structure in the solids.

regards,

Ch. venkatesh.
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