[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 (~-4 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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[QE-users] Issue downloading Quantum Espresso

[Nikos Galanakis]

Dear Quantum Espresso Users,

I am trying to download Quantum Espresso, however, after
successfully registering, when I am trying to download, I get the following
error message *"Error: The password you entered for the email address is
incorrect. Lost your password?". *Even when I try to reset the password, I
never receive the email to do so. Can you please help me with this?

Many thanks!

Nikos
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users