Re: [SIESTA-L] about mprop input

Thu, 13 Sep 2012 05:05:37 -0700 


 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

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