All Questions
Tagged with atomic-simulation-environment vaspkit
6 questions
3
votes
1
answer
66
views
How to calculate height of the center of the H2 molecule from surface via ASE?
I have XDATCAR file, i want to calculate graph of time vs height of the H2 molecule(center of the H2 molecule) from surface.
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- 617
3
votes
1
answer
218
views
Controlling Initial Velocities in NVE Trajectory Simulations with VASP
"I've determined the initial velocities of the surface following its equilibration at 300 K in the NVT ensemble. Now, I aim to conduct AIMD (NVE ensemble)with the metal surface (initially defined ...
- 617
3
votes
1
answer
202
views
Making Deuterium POTCAR file for optimization in VASP software
How to make Deuterium POTCAR file? i have Hydrogen POTCAR file.
- 617
6
votes
1
answer
226
views
How to convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA software?
Convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA
- 617
4
votes
1
answer
273
views
Random velocity generation
How to generate random velocities in the geometry coordinates of a surface (POSCAR file) using the Boltzmann distribution law with Atomic Simulation Environment (ASE) or other codes for Molecular ...
- 617
5
votes
1
answer
833
views
The standard format and parser of VASP output files
I see a lot of post-processing tools for VASP, including ASE, VASPKIT,Pymagten and some other customized codes. They all read the VASP output files like a normal text file. Sometimes I would meet ...
- 2,107