Questions tagged [aimd]
Questions about ab-initio molecular dynamics (AIMD).
51 questions
1 vote
1 answer
27 views
Restarting AIMD Simulation from an Interrupted Run: Resolving WAVECAR Generation Issues for Continuous 20 ps NVT Simulation"
I'm running an AIMD simulation for a system, and I need to simulate for 20 ps. However, the simulation stops after only 2 ps, and I need to continue it from this point using the WAVECAR generated in ...
2 votes
1 answer
75 views
LAMMPS vs QE for AIMD Setup for battery materials (DFT-Based)
Sorry for asking what might seem like basic questions—I'm still new to AIMD and trying to wrap my head around the various options. I am working on DFT-based studies of 2D materials for battery ...
- 31
1 vote
0 answers
54 views
van Hove correlation function plot from VASP output
How to plot self and distinct van Hove correlation functions from VASP AIMD trajectory files (XDATCAR)?
- 709
3 votes
0 answers
89 views
How may I know how thermal expansion happens as a function of temperature, with AIMD?
I wanted to know how the volume changes with the temperature, with respect to the changes in lattice parameter for gamma Uranium. But when I use ISIF =3, it will ...
- 99
0 votes
0 answers
62 views
Proper diffusion analysis with AIMD
What is the perfect procedure of diffusion analysis for ionic conductivity calculation in AIMD simulation on VASP for any kind of structure? I generally do NVT simulation with Noose Hover thermostat ...
- 709
1 vote
0 answers
25 views
AIMD simulation for finite temperature property study
For an AIMD simulation in VASP, suppose I want to study the properties of a structure at 500K and 600K. What should be the correct approach? Starting with a DFT-relaxed structure at 0K, should I first ...
- 709
3 votes
0 answers
242 views
Machine learning force field prediction run verification with VASP on-the-fly MLFF feature
I have performed an on-the-fly machine learning force field (MLFF) calculation using VASP for my structure during a slow heating run from 100 K to 1200 K in the NPT ensemble for 200 ps, obtaining a ...
- 709
3 votes
0 answers
471 views
How can I restart a job in VASP software?
I'm running an AIMD (Ab initio molecular dynamics) calculation in the NVE ensemble with a specific initial kinetic energy (without using temperature control). My job stopped before the simulation time ...
- 617
1 vote
0 answers
86 views
How to get MDAnalysis to recognise atom labels as elements?
I am trying to use a program called CageCavityCalc to analyse some AIMD output. Among other packages, CageCavityCalc uses the Python library MDAnalysis to facilitate this. Unfortunately, it appears ...
- 495
2 votes
0 answers
56 views
VASP aimd parallelization
I would like to run VASP aimd in parallel. When I attempt to do this, I get multiple configurations for the same time step in the XDATCAR file. Any ideas what I am doing wrong here? INCAR XDATCAR
- 31
1 vote
0 answers
35 views
Avarage bond distance as a function of time step in aimd
I am trying to reproduce a plot of average bond distance vs time steps in aimd for the compound Na2AgSb using the data from the paper "Decoupling thermoelectric transport coefficients of Dirac ...
- 31
7 votes
1 answer
1k views
How to fix values of LANGEVIN_GAMMA in VASP?
While running MD simulation in NpT ensemble in VASP, when using a Langevin thermostat (MDALGO=3), it is prescribed to set the LANGEVIN_GAMMA tag. However, I need help determining my system's ...
- 101
4 votes
1 answer
414 views
How do I know that a MD simulation (NPT ensemble) reach equilibrium?
I need to run MD (NPT ensemble) to find out lattice parameters at different temperature. Below is the input file for 300 K. ...
- 1,077
4 votes
0 answers
124 views
How do I fill my simulation box with molecules efficiently?
I am using VASP for DFT simulations so far and want to start with AIMD of solid liquid interfaces. Now I stand before the problem of how to fill my cell appropriately with molecules. So far I have ...
- 553
4 votes
1 answer
156 views
Average value of lattice parameters from cell trajectory
Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file is ...
- 1,077