Dear 陈学龙,
pg means pseudopotential generation without nonlinear core correction while
pe tells atom to use core correction (exchange)
As for lodger radius, maybe anyone else will help you
On 26/01/07, 陈学龙 <[EMAIL PROTECTED]> wrote:
Hi,everyone
Anyone who have read the ATOM User Manual? I am puzzled by the logder R during
the pseudopotential generation.
Take O for example in the O.tm2.inp:
#
pg Oxygen
tm2 2.0
n=O c=ca
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 4.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
1.15 1.15 1.15 1.15
#
Where does the number 2.0 come from ? Is there any differences between different
jobcodes (pg and pe )?
Thanks in advance!
--
Yurko Natanzon
PhD Student
Henryk Niewodnicza��ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Kraków, Poland
Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
