[Pw_forum] Require help in Band structure calcultaion

sayan chaudhuri csayan895 at gmail.com
Wed Sep 6 08:43:15 CEST 2017


Dear QE experts,

I am trying to calculate band structure for Full Heusler Fe2TiSn system.
But instead of getting the usual band gap(0.06eV), in my case the
conduction and valence band overlaps except otherwise the band structure is
almost same.

I have tried to do the same calculation using Pbesol pseudopotential and
ONCV_PBE pseudopotential, but got the same result.

I am atttaching my input files and output band structure. Can somebody tell
me what is the mistake I am doing?

Thanking you in advance,

Sayan Chaudhuri
Research Scholar
IIT Indore
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