Dear Saeede What is the unreasonable point ? If you meant the band gap energy you should have compared the band gap energy of your system with some other systems then see the trends ! have you checked it out ? Also, Indium arsenide's band gap is too small and DFT may not predict it as accurate as you desire.
Best Wishes, m ---------------------------------------- Masoud Nahali SUT masoud.nahali at gmail.com alum.sharif.edu/~m_nahali On Tue, Aug 28, 2012 at 10:14 PM, Saeedeh S Ravandi wrote: > > > Hi , > > I am trying to see InAs band structure Hybride fucntions: > What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and > As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation > and try to see band structure , what I found is not resealable. Do you have > any idea , how I can PEB0 oe B3LYP in my calculations ?? > > > > > -- > Best Regards, > Saeedeh Ravandi > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120829/e47a9364/attachment.htm