First-principle self consistent calculation files for the full geometry optimization of Fe0.02-Si0.95Ge0.05 and Fe0.02-Si0.91Ge0.09 structures at various low pressures

Published: 24 July 2019| Version 1 | DOI: 10.17632/4sj8vkkjjd.1
Mohammed Khalafalla


We have calculated the formation energy of Fe in Si1-xGex alloy at various composition x and various low pressures. Attached are the first-principle calculation files (input and corresponding output files) obtained using Quantum espresso DFT software ( The files are for the full geometry optimization of the structures Fe0.02-Si0.95Ge0.05 and Fe0.02-Si0.91Ge0.09 at pressures 0-8 GPa. The rest of the files for the other concentrations are not attached to avoid crowding the space. However, they have the same calculation setup as the attached ones.


Steps to reproduce

The output files can directly be reproduced by executing the attached input files using Quantum espresso software (


Alloy, Iron, Defect Simulation, First Principle Simulation, Silicon Alloys