Hi, Roberto
“ No, COOP/COHP do not depend on d1, d2. Those numbers just specify
search radii for your target atoms.”
>> what's search radii here? Only if it's properly chosen then the program
will work. What if it's not properly chosen, will the generated COOP
curve be incorrect?
Best Regards,.
Bing
2012/9/13 R.C.Pasianot <[email protected]>
>
> Hi Bing Huang,
>
> ...
>>
>> Do the number '1' and '3' below just stand for the
>> tag number of atoms I'm interested in?
>> ...
>>
>
> Yes
>
> ------------------------------**------------------------------**-----
>>
>> 1
>> d1 d2 (distance range bracketing atom #3)
>> 3
>> ------------------------------**------------------------------**-----
>>
>> 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
>
>
>
