[Pw_forum] vc-relax-temperature

Paolo Giannozzi giannozz at democritos.it
Wed Oct 27 12:44:12 CEST 2010


ali kazempour wrote:

> what does T indicate in vc-relax output? 

in damped dynamics? average kinetic energy of the atoms = 3K_b T/2.
If you are not at equilibrium, the kinetic energy will increase,
then decrease during the simulation due to the damping

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy


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