Ground state DFT calculation of BCC Iron (Fe)
DFT code: Quantum ESPRESSO
Computing: 20 cores Xeon E5-2690v2 3.0GHz, with 96GB RAM
Specification -
Pseudopotential: Fe.pbe-n-kjpaw_psl.1.0.0.UPF
PP Type: PAW
Exchange Correlation Functional: PBE
Non-linear core corrections are used.
Wavefunction Energy Cutoff: 45.659 Ry
Charge Density Energy Cutoff: 237.040 Ry
k โ mesh: 8x8x8
Run Type: GGA-PBE
Starting Magnetization: 0.4