[Wien] Calculation of properties by wien2k for other than zero K

[shamik chakrabarti]

Dear wien2k users,

                            I have a basic question regarding the
calculations performed by wien2k. We consider a system which is
ferromagnetic at its ground state but nonmagnetic at room temperature. We
now take an experimental structure (at any temperature) and then
geometrically optimize by constraining its magnetism (using
runsp_lapw_c.....). Now according to the theory this is a hypothetical
structure which represents the nonmagnetic system at 0K. Now is it feasible
to approximate the properties of the nonmagnetic system at room temperature
by this hypothetical structure?....any response will be greatly appreciated.
Thanks in advance.

with regards,

Shamik Chakrabarti
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100319/12ed1fba/attachment.htm>