[Pw_forum] band gap problem

[Bipul Rakshit]

Dear Pwscf users,
I am doing electronic calculation of SnO2 in rutile structure. I am using
Sn.pw91-n-van.UPF and O.pw91-van_ak.UPF
PP. With this i am getting a band gap of 7.2 eV, while LDA calculations (by
other authors) shows band gap of 3.36 eV and experimental is 1.1 eV.

So is the PP which I am using gives this much band gap?
or there is some error in my cal.? I am sending the scf file. Please check
it and suggest me.
thanks




-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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