New answers tagged

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
  • 7,012
0 votes

How to model adsorbate layer on a monolayer graphene surface using ASE

Tried this approach. From the first row three atoms are selected and then for each of these, atoms on the opposite are selected along the column ...
Shahid Ahmed's user avatar

Top 50 recent answers are included