[thermal conductivity]

Subject: thermal conductivity
From: [email protected]
Date: Thu, January 16, 2014 9:12 pm
To: [email protected]
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hi,
i do dft calculations and hence i am new to lammps.
i am interested in calculating temp dep lattice thermal conductivity of
periodic solids such as Cu2Se, etc.
1.can lammps be used for such calculations ?

the manual discusses this topic here:
http://lammps.sandia.gov/doc/Section_howto.html#howto_20
whether any of the methods is applicable to your specific case is up
to you to find out.

2.what about potentials ?

what about them?

3.can one use lj for each of the constituent atoms ?
         OR
   do i need to get LJ potentails for Cu2Se system
         OR
   do i need to generate them ....

LAMMPS provides the MD engine. there are far too many potentials to
bundle them. what are suitable potentials for your system is something
that you need to dig into the published literature for. mind you that
classical potentials are not as transferable as potentials in DFT
calculations.

could you point me to a tutorial.

have you looked at the "examples" directory in the LAMMPS distribution?

axel.