Dear Users, Could you please have a look at it?
regards Bhamu On Thu, Apr 12, 2018 at 11:44 AM, Dr. K. C. Bhamu <[email protected]> wrote: > > > 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 > > >
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