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  • Monkhorst Pack 1 1 1 0 0 0 An example OSZICAR file (with 1000 steps and a step size of 0.5 fs) looks like this: 1 T= 2134. E= -.13655511E+02 F= -.14207209E+02
    2 KB (446 words) - 13:46, 14 November 2019
  • optimal step using a second order (or harmonic) interpolation. The trial step size can be controlled by the paramter POTIM (the value step times the present
    4 KB (669 words) - 14:16, 14 November 2019
  • canonical ensemble. Carry out another 200 molecular dynamics steps but with a step size that is only the half of the previous one (POTIM=1.5). Compare the energy
    14 KB (2,225 words) - 09:43, 14 November 2019