hello all users.
I want to study the interaction between different carbon nanoforms. Is it necessary to include vdw pseudos in my calculations ? How can i generate vdw pseudos using Atom manual in siesta code?
Amrish,
I think vdw interaction is significant in your problem, and should be included in the calculation. I have not generated pseudo for vdw interaction in siesta, so really can't comment on it. But I believe that you should add a line saying vdw (instead of pb, say) in pseudo input, and use atom in a usual way.
Good luck !
Sanjiv
You can generate vdw-PP in a normal way. For example, replace "pb" by 'vw" in you input file. vdw PP is supported only by trunk or version 4.0 siesta. vdw-PPs may not be very accurate in siesta.
thanks kamal.......as u have said vdw pps supported only 4.0 and trunk but need them over older version siesta 3.2. does siesta 3.2 supports vdw pps ? if no then what is the alternate for that ?
siesta 3.2 does not support vdw pps. siesta is a free package, you can download latest trunk or version 4.0. Atom program is not embedded in 4.0, you need to install it separately.
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