Roberto G. A. Veiga wrote: > Hi, Stefano: > > as far as I understand, if I use a cutoff for a system made of carbons > and I find it is appropriate, I should use the same cutoff for another > system also made of carbons. I mean, if I use 20 Ry for carbon nanotubes > and the results are fine, I could use 20 Ry for diamond, or graphene. Is > it wrong my assumption?
The convergence tests for ultrasoft carbon are actually posted on the webpage: http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=C.pbe-rrkjus.UPF Interesting, sp2 carbon (graphite) looks a bit smoother than sp3 carbon (diamond) (I do wonder why) but roughly the cutoffs are the same. nicola -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
