Dear Priyank
Short answer: use an hybrid functional such as HSE. Bulk Ge is a metal with
every flavour of GGA.
HTH
Giuseppe
On Thursday, February 04, 2016 12:12:32 PM Michael Schofield wrote:
> Dear sir/madam,
>
> I am trying to calculate the bulk band structure for Germanium using GGA
>
Dear sir/madam,
I am trying to calculate the bulk band structure for Germanium using GGA
exchange-correlation with PAW basis, but the band gap is coming out to be
almost zero. I know DFT underestimates the band gap but it is coming almost
zero (~0.03eV). Is there any means by which I can get more
