[QE-users] query regarding &SYSTEM card in case of half metal

[Dr. K. C. Bhamu]

Thanks, *Paolo* for kind response!



Dear List,

I am running a case on the recent version of QE which shows metal character
with GGA while with HSE06 it is showing band gap ~0.3eV

So how I should treat below options/metal or semiconductor?  I am running
job with uspp taken from GBRV with PBE.


occupations='smearing',
  smearing='mv',
  degauss=0.005d0


What would be conv_thr in such case.



Regards

K C Bhamu
CSIR-NCL, Pune
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180412/267f1e38/attachment.html>