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
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
14
20
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