Methyl Ammonium Lead Iodide (MAPI) Pervoskite - 2x2x2 Supercell MD

Prepared for presentation at EMRS Conference 2014.

 

Molecular dynamics at 300K with BOMD in VASP, 0.5 fs integration timestep.

2x2x2 Pseudo cubic relaxed super cell, lattice parameters held constant during MD (NVT simulation). PBESol Functional at the Gamma point (forces + energies should converge well).

Each frame is separated by 50 MD steps of 0.5 fs, there are 25 frames per second. Therefore each second of video is 0.625ps of reality.

Calculations on the EPSRC Archer facility, supported by the UK's HPC Materials Chemistry Consortium (EPSRC grant code EP/F067496), with additional computing resources from the PRACE project UltraFOx.

Raytracing carried out with Pymol. Custom codes written to extract relevant parts of the MD trajectory for display.