Dear all:
I want to generate my own RRKJ type ultrasoft pseudopotential with atomic
code in PWSCF,
I encountered a very confusing situation:
when I chose -0.20Ry as the second energy used to pseudize the 5s orbit, the
ld1.x always complains :
=================================================
from gener_pseudo : error # 1 too many nodes
=================================================
however if I change the energy to be -0.50Ry, the corresponding complain
disappeared.
How should I choose these energy parameters to generate a good pseudopotential
and how should I have a
correct understanding of these parameters?
Thanks very much .
Wenmei
My &inputp file is also listed as :
64D 3 2 10 0.00 1.00 2.004D 3 2 0 -0.20 1.00 2.005S 1 0
2 0.00 2.00 2.505S 1 0 0 -0.50 2.00 2.505P 2 1 3 0.00
2.66 2.985P 2 1 0 -0.20 2.66 2.98
_________________________________________________________________
???????????????
http://cnweb.search.live.com/video/results.aspx?q=%E5%8F%AF%E7%88%B1%E7%8C%AB%E5%92%AA&Form=MEVHAA
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20080812/db86c347/attachment.htm
