[Pw_forum] H 0.75 pseudopotential
Marcello Rosini
marcello.rosini at unimore.it
Mon Jun 18 10:30:50 CEST 2007
Good morning everybody
For my calculation I need a pseudopotential for H, of charge 0.75. Since
I wasn't able to find it anywhere, I tried to generate by myself, using
the ld1.x program. It seems to me that ld1 cannot work with charge <1...
when running it says "wrong zed"...
so I have two questions:
1. is this a limitation of ld1 or someone can give me some help?
2. Does anybody can indicate me such a pseudopotential?
tanks a lot
Marcello
--
------------------------------------------------------------------------
*Dr. ROSINI MARCELLO*
rosini.marcello at unimo.it <mailto:rosini.marcello at unimo.it>
---------------------------------------------------
dipartimento di fisica <http://www.fisica.unimo.it>
Università degli studi di Modena e Reggio Emilia
via campi 213/a, 41100 Modena, Italy
tel +39 059 2055312 - fax +39 059 2055616
------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070618/3431767a/attachment.html>
More information about the users
mailing list