[Pw_forum] Optmizing structure without 'smearing' for Raman spectra calculation

[MRUDUL M S]

Dear users and developers,

I have a semi-conducting structure and I want to optimize it without using
'smearing', The output shows charge is wrong use smearing. I want to
calculate the Raman spectra for the structure, if I use smearing, then I
can not proceed further.

Is there any alternative way to optimize and run the scf calculation
without smearing.


Thanks,

Mrudul M S
Research Scholar
Indian Institute of Technology Bombay
Mumbai, India