[Pw_forum] DOS Without 'Relax' ?

[Vic Bermudez]

Hello All,

	I'm doing an MD calculation at finite temperature, and I'd like to
investigate the DOS at various times in the simulation. Is it physically
meaningful to compute a DOS without first relaxing the system to the
total-energy minimum in a static (T=0) calculation ? It seems like it should
be, but I'd appreciate advice as to whether or not it really is. Not
surprisingly, if I do relax the system the structure changes from what it
was at finite temperature, so it would appear that relaxing is the wrong
thing to do.
	As always, thanks in advance for your help.

Victor M. Bermudez
E-mail: bermudez at alum.mit.edu