MoSC_ComMaterSci

Published: 21 November 2023| Version 1 | DOI: 10.17632/mr3grh4x23.1
Contributor:
Ilia Ponomarev

Description

Setup for optimizations of crystalline and small amorphous MoC and MoSC models Setup for annealing MoSC structures, plus the structures themselves

Files

Steps to reproduce

Unzip For small models - use .py scripts on the appropriate number of nodes (my default is 2, can be changed in the script - line 15). For annealing - run LAMMPS with input scripts: in.MoSC_50C_*K.lmp - to start in.MoSC_50C_*K_restart.lmp - to continue annealing at maximum temperature (would need to make an input file from the last snapshot of the previous run) in.MoSC_50C_*K_quench.lmp - to quench to 0K (would need to make an input file from the last snapshot of the previous run)

Categories

Computational Materials Science

Licence