[Pw_forum] wave function cutoff range for pseudopotentials
B S Bhushan
ecebhushan at gmail.com
Thu Aug 24 13:33:47 CEST 2017
I'm new to Quantum Espresso. As a starter, I have got few questions while
(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.
B. S. Bhushan,
ABV - Indian Institute of Information Technology and Management,
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