Hi, Roberto
Thanks for your reply.
Do the number '1' and '3' below just stand for the
tag number of atoms I'm interested in?
-----------------------------------------------------------------
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
there any general rule?
Regards,
Bing Huang
2012/9/13 R.C.Pasianot <[email protected]>
>
> Hi Bing Huang,
>
> Edit a file with extension *.mpr containing something like this,
>
> System label ( file name of *.HSX and *.WFSX)
> COOP
> some_title
> 1
> d1 d2 (distance range bracketing atom #3)
> 3
>
> That's it.
>
> Regards,
>
> Roberto
>
>
>
> On Thu, 13 Sep 2012, Huang Bing wrote:
>
> Hi, all
>> Could one possibly specify 1-3 interaction (interaction between atom #1
>> and
>> its
>> second nearest neighbor #3) to calculate COOP/COHP in mprop input file. It
>> seems
>> that the default input is recognized as 1-2 interaction ((interaction
>> between atom #1
>> and its nearest neighbor #2).
>>
>> Any help is highly appreciated.
>>
>> Yours,
>> Bing Huang
>>
>>
