[Pw_forum] problem of cutoff convergence

S. K. S. sks.jnc at gmail.com
Sat Nov 1 05:51:23 CET 2008

Dear  Yuan ping,
I met  more surprising problem even in the case of
a bulk system.   There for almost all the  energy cut-offs used
(40 Ry to 120 Ry in steps of 10 Ry)
the values for the pressure  is reasonably well converged, except just a
single point  of  energy cut-off  (~70 Ry).
I think, it can be a problem associated with the particular
pseudopotential used.
It is really an interesting experience to check the convergence
of some physical properties as a function of  energy cut-offs.
I guess,  many others in this forum also might have already come across
similar kind of jump, what  you have found.  Expecting
comments from them.


More information about the users mailing list