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

2014-06-19T12:44:00Z (GMT) by Jarvist Moore Frost
<p>Prepared for presentation at EMRS Conference 2014.</p> <p> </p> <p>Molecular dynamics at 300K with BOMD in VASP, 0.5 fs integration timestep.</p> <p><br>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).</p> <p>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.</p> <p>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.</p> <p>Raytracing carried out with Pymol. Custom codes written to extract relevant parts of the MD trajectory for display.</p> <p> </p>