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2 votes

Controlling Initial Velocities in NVE Trajectory Simulations with VASP

As I understand in your question, you want to perform AIMD with NVE ensemble. Based on VASP documentation, it is recommened to set MDALGO=1 and ...
Jaafar Mehrez's user avatar
4 votes

Making Deuterium POTCAR file for optimization in VASP software

Hydrogen and deuterium are basically identical electronically (*) and you should use the same pseudopotential (POTCAR) for each. You should not see any difference between hydrogen and deuterium (or ...
Phil Hasnip's user avatar
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