[Pw_forum] PP with semi-core states
elbuesta at icqmail.com
elbuesta at icqmail.com
Wed Sep 22 16:10:08 CEST 2010
Dear users,
We are tying to build a PP for Cu with 19 electrons in the valence using the ld1 code. We would like to know:
1) Is there an input example using semi-core states where two of the wavefunctions that we have to pseudize have the same angular momenta, like 3s and 4s?
1) Could we generate with ld1 a single-projector PP for the last case?
Thanks,
Luca Sementa and Fabio Negreiros
IPCF - CNR, Pisa - Italia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100922/6a27314b/attachment.html>
More information about the users
mailing list