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 ...
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- Thu Feb 06, 2014 2:31 pm
- Forum: VTSTTools
- Topic: VASP-MD velocities and VACF
- Replies: 21
- Views: 571297