User Fix Phonon for SWCNT

Hello,

This is just a general inquiry to see if there are any users that have used the user supplied fix, “phonon” for a SWCNT.

I’m using the 12Apr13 version of LAMMPS, and specifically confused about map_file option of this fix, that provides mapping information between the lattice and atom coordinates. I’ve downloaded and made the additional “latgen” program to perform this step.

My confusion is in producing a map_file, based on a custom lattice that I can have confidence in to use with this fix in conjuction with the AIREBO potential.

Sorry for this not being a LAMMPS problem, I thought I might try to search for any users with any pertinent advice/data files, who may have used this LAMMPS feature for this specific material in addition to my learning efforts, which includes chapter 3 of “Physical Properties of Carbon Nanotubes”, by Saito, Dresselhauss, and Dresselhauss.

v/r,

dc

Daniel,

Although this fix is based on some of my PhD work (Campana & Muser: first paper listed at the bottom of the manual page) it was Lingti Kong ([email protected]…432…) the one who put it into Lammps (after some changes/addons). If your problem is not with the theory and no one here has the map file that you are looking for (I never simulated a CNT), why don’t you just send an email to Lingti? He is usually very good at connecting with people interested in his work.

Carlos