Hi Bing Huang,
...
Do the number '1' and '3' below just stand for the
tag number of atoms I'm interested in?
...
Yes
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1
d1 d2 (distance range bracketing atom #3)
3
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Apparently COOP/COHP curves depends strongly
on d1&d2, so I wonder how to choose d1&d2, is
...
No, COOP/COHP do not depend on d1, d2. Those numbers just specify
search radii for your target atoms. Thus any properly chosen pair
will do. Sensitive parameters are the number of (energy) points
and smearing (-n and -s, if I remember correctly, check mprop help).
Best,
Roberto
