[Pw_forum] band gap problem

[Huiqun Zhou]

Have you tested convergency against ecutwfc? I remember that because of the pseudo 
potential for oxigen you're using, ecutwfc can go as high as 100 rye if your criterion for 
convergency of total energy is 1 mRy. Although it sounds rediculous for USPP, you may
need to see if the ecutwfc influences the band gap.

Huiqun Zhou
@Nanjing University, China

  ----- Original Message ----- 
  From: Bipul Rakshit 
  To: PWSCF Forum 
  Sent: Thursday, January 15, 2009 1:30 AM
  Subject: [Pw_forum] band gap problem


  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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