The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with...
The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 5500 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation
Supplemental material for the above manuscript. Includes the complete code archive, including all Quantum ESPRESSO calculation input and output files, as well as postprocessing scripts used to generat
