Quamtum espresso
Functional : GGA X Becke C Lee/Yang/Parr
Projection : Löwdin
Calculation the band dispersion for the fcc structure with the lattice constant of 4.5 Å| |
Quamtum espresso |
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The cut off radio of the orbitals in Fireball are rs = 5.5 (bohr), rp = 5.5 (bohr), and was generate like qs = 2.0, qp = 6.0, .
The LDA calculation is done with the ncpp file to obtain 036.pp pseudopotential :
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The GGA calculation is done with the ncpp file to obtain 036.pp pseudopotential :
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