Quamtum espresso
Functional : GGA X Becke C Lee/Yang/Parr
Projection : Mulliken dipole
Calculation the bulk modulus obtained by fitting to the Murnaghan equation. The energy is plotted relative to the minimum energy for each case, -74.48 eV/atom in Fireball and -84.5408 eV/atom for Quantum espresso using the pseudopotentials B.pbe-n-rrkjus_psl.1.0.0.UPF . a0 and B0 are the equilibrium lattice constant and bulk modulus obtained by fitting to the Murnaghan equation of state.
Calculation the band dispersion for the fcc structure with the lattice constant of 4.5 Å
| |
Quamtum espresso |
|---|
The cut off radio of the orbitals in Fireball are rs = 4.0 (bohr), rp = 4.0 (bohr), rd = 4.0 (bohr), and was generate like qs = 2.0, qp = 0.5, qd = 0.0, . The orbital d had been generated from the ion with charge qs = 1.5, qp = 0.75, qd = 1.5.
| Base | Functional | Projection method | Crystal structure | Lattice parameter (Å) | Bulk modulus (GPa) |
|---|---|---|---|---|---|
| Bs190550p100550d000350 | LDA | Weighted Löwdin | fcc | 2.875 | 261 |
| Bs100600p000600 | LDA | Löwdin | fcc | 2.871 | 292 |
| Bs200400p070400d000400Id100050000 | LDA | Mulliken dipole | fcc | 2.869 | 258 |
| Bs200400p050400d000400Id150075000 | GGA | Weighted Löwdin | fcc | 2.866 | 265 |
| Bs090500p000500 | GGA | Löwdin | fcc | 2.866 | 277 |
| Bs200400p050400d000400Id150075000 | GGA | Mulliken dipole | fcc | 2.865 | 272 |
The LDA calculation is done with the ncpp file to obtain 005.pp pseudopotential :
 |
 |
|---|
The GGA calculation is done with the ncpp file to obtain 005.pp pseudopotential :
 |
 |
|---|