[Pw_forum] what atoms are counted by ntype
Paolo Giannozzi
giannozz at nest.sns.it
Tue Nov 4 22:50:19 CET 2003
On Friday 31 October 2003 17:25, Michele Lazzeri wrote:
> You can decide to describe two crystallographically
> equivalent atoms with two different pseudopotentials.
> In this case the code will not recognize the two atoms as equivalent.
just a remark: it is perfectly acceptable to use the same pseudopotential
for different types of atoms. This is what is typically done in magnetic
systems.
Paolo
More information about the users
mailing list