[QE-users] sfc calculation for ROY structures

[Nikos Galanakis]

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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