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[Sam Vinko <Sam.Vinko@physics.ox.ac.uk>]

Hi,

This is both possible and quite simple to do with abinit; the ion temperature can be fixed using MD (variables mditemp and mdftemp) and the electron temperature through the Mermin finite-temperature functional (combination of occopt, tsmear, tphysel).

The highest temperature will be limited by the quality of the potentials used and this can rarely be pushed above the ~10 eV range, but for low temperatures like in your case you should have no problems.

Best,

Sam

____________________________________

Sam M. Vinko

Atomic & Laser Physics

Clarendon Laboratory - University of Oxford

Parks Road, Oxford OX1 3PU, UK

Tel: +44 (0) 1865 272 301

E-mail: sam.vinko@physics.ox.ac.uk

On 25 Nov 2009, at 02:03, dsagfds wrote:

Dear Аксёнов Дмитрий ,
Thank you for your reply, your explanation clears my confusion. You are right,
I need to read more basic DFT theory. Thanks again.

Another question, if I do some approximation to include the finite       
   temperature, can I set the exact temperature of a system? For example, If I
want to investigate the dielectric properties of NaCl at 100K, can such a
calculation be performed?