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by anoop
Thu Feb 06, 2014 2:31 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 15
Views: 34044

Re: VASP-MD velocities and VACF

Dear all, I had faced a similar problem mentioned in this post. From OUTCAR kinetic Energy EKIN = 3.786618 (temperature 305.15 K) kinetic Energy EKIN = 3.913352 (temperature 315.36 K) Where as after using the xdat2vdat script shows the lower values. KINETIC ENERGY (eV): 1.310660628736558 TEMP EFF (K...