[Pw_forum] wave function cutoff range for pseudopotentials

B S Bhushan ecebhushan at gmail.com
Thu Aug 24 13:33:47 CEST 2017

Dear Experts,

I'm new to Quantum Espresso. As a starter, I have got few questions while
performing simulations.

(1) In what range the wavefunction cutoff range for Ultrasoft,
normconserving and PAW pseudopotentials lies?
I read on google that, for ultrasoft pseudopotentials the wavefunction
cutoff ranges from 20-50 Ry, while for norm-conserving pseudopotentials it
is from 60-100 Ry. Is it correct ?. or the norm-conserving pseudopotentials
can also have range starting from 20-100 Ry ?.

(2) I am simulating defects in graphene. Which pseudopotential should I
prefer for graphene, Ultrasoft or Norm-conserving or PAW ?

I am really thankful for your valuable time and knowledge.

Thank you.

B. S. Bhushan,
CNT Laboratory,
ABV - Indian Institute of Information Technology and Management,
Gwalior, India.
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