Hi All,
I am very new to DFT calculations and Quantum Espresso. I am using the
Quantum Mobile Aiida Quantum Espresso distribution to perform scf DFT-D3
calculations for ROY structures, however the energy I am getting is very
low (~-40000 eV). The parameters file for the calculation is the following:
parameters = {
'CONTROL': {
'calculation': 'scf',
},
'SYSTEM': {
'ecutwfc': 47., # wave function cutoff in Ry based on the values of
the SSSP pseudpotentials
'ecutrho': 360., # density cutoff in Ry based on the values of the
SSSP pseudpotentials
'vdw_corr': 'DFT-D3',
},
}
I have also selected a 4x4x4 kpoints mesh.
Can you provide any insights of what is going wrong?
Many thanks!
Nikos
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