[Wien] temparature calculation

[Víctor Luaña Cabal]

On Fri, Mar 06, 2015 at 09:08:45PM +0530, Murugan Sundareswari wrote:
> Dear wien 2k users,
> i have been  working on thermoelectric material DyPdBi.
> experimentalist have reported that the compound is anti ferromagnetic and
> resistivity shows two different regime ,metallic at low temperature and
> semiconductor at high temperature.  they have reported  energy gap at 300K.
> in such cases
> how do  i change temperature  for abinitio calculation in wien 2k 13.1.

Muragan,

1) What you are asking is a problem of thermodynamics. You clearly need
   to learn some thermodynamics (classical? statistical?, probably both).

2) wien 2k provides you the total energy of your system and the
   vibrational properties of your system. The total energy is basically
   the internal energy. With the vibrational properties you recover
   a big component of the temperture.

3) To resume a complex sybject: learn some thermodynamics.

Best regards,
             Dr. Víctor Luaña
--
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