[Pw_forum] Smearing Problem

Elham e.chemistry83 at gmail.com
Wed Jul 8 09:58:36 CEST 2015


Hi Dear experts pwscf

I have  questions about this topic.

Prof. Nicola two solution suggested. For every solution for every
calculation must be relaxed or scf calculation?

This is so long calculation for big system for determine best smearing.

another Question about (-TS) is must be zero?

Which of them is Best smearing tag for calculation (Gaussian or mv or mp or
fd)?

Thanks so much

Elham
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