25.01.2017 20:43, venkatesh chandragiri wrote:
I want to explain the negative temperature co-efficient of Co50Ga50
alloy using DFT. For this, I have run the SCF calculation using
experimental XRD parameters with simple spin polarized case.

I am not familiar with this problem so very quick and maybe wrong comment: the substance looks magnetic, some papers in a search say about magnetic properties and "giant" Co magnetic moment. You show nonmagnetic DOS, though made spin polarized. Maybe this is a reason why you cannot obtain the gap?
I'd start from a search on earlier calculations of the system.

Best wishes
  Lyudmila Dobysheva
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