[Pw_forum] on pbe-rrkjus potentials
sir_puding at tut.by
sir_puding at tut.by
Mon Apr 3 14:38:31 CEST 2006
Hi, All.
Can anyone tell me how many k-points i should use with
pbe-rrkjus pseudopotentials (downloaded from pwscf.org) to get
reliable results for GS.
I looked into PDF which comes with potential for carbon -- it was
tested for 4x4x4 k-mesh on diamond. Does it means that such k-points division
would be sufficient to calculate "polluted" diamond, say, with nitrogen
substitute.
Sergey
--
Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
More information about the Pw_forum
mailing list