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1 vote

Simple Quantum Espresso-Phonon

ibrav=2 means that your lattice is fcc, i.e. if you put an Al atom at (0,0,0) , then three Al atoms are put at (1/2,1/2,0), (1/2,0,1/2), (0,1/2,1/2) automatically. Thus your input means that Al1 is at ...
Quan Changgu's user avatar
1 vote

Si Thin film phonon dispersion with negative frequency

Just because the structure is simple with high symmetry doesn't mean it's the correct ground state. More often that not, symmetry breaking leads to interesting physics (e.g. the surface reconstruction ...
Ty Sterling's user avatar
1 vote

Reproducing ZPE corrections to adsorption from literature

There are 6 CO2 in the unit cell, so to calculate the binding energy and also the zero point energy per CO2, you have you do 6*E_b = E_{MOF-CO2} - (E_{MOF} + 6 * E_{CO2}). I think equation 3 is just a ...
AGS's user avatar
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