[Pw_forum] (no subject)
Paolo Giannozzi
giannozz at democritos.it
Mon Sep 1 11:29:23 CEST 2008
anna.ferrari at unito.it wrote:
> 1)in restart_mode
> restart is done from wavefunction or from density?
typically from both
> 2) what is ecutrho exactly and what happens if a value is
> not provided?
ecutrho is the cutoff for the charge density: ecutrho=4*ecutwfc
for norm-conserving PP (this is the default), ecutrho=N*ecutwfc
with N something between 6 to 12 for ultrasoft PP
Paolo
--
Paolo Giannozzi, Democritos and University of Udine, Italy
More information about the Pw_forum
mailing list