May I ask how to properly choose the Fock cutoff energy (ecutfock parameter) for 'calculation = kel'?
I couldn't find this information in your YNi2B2C or Benchmark papers.
In SCTK documentation, the default value for ecutfock at 'calculation = kel' is the same as the ecutfock for pw.x.
However, for pw.x, the ecutfock value is set to be equal to ecutrho,
Thus, the values should be:
ecutfock = 4 $\times$ ecutwfc for NC pseudopotentials
ecutfock = 8 $\times$ ecutwfc for US pseudopotentials
This means even for a material with 50 Ry of ecutwfc, we will need 200 and 400 Ry ecutfock for NC/US pseudopotentials, respectively. In turn, the elements like Ga with ecutwfc 150 Ry (from Table I of the Benchmark paper) will require ecutfock of 600 Ry and 1200 Ry. Is it possible to run the 'calculation=kel' with such high Fock cutoff energies?
How should one choose the value of ecutfock at 'calculation = kel' in practice?
Do you have advice on this?
Dear Dr. Kawamura,
May I ask how to properly choose the Fock cutoff energy (ecutfock parameter) for 'calculation = kel'? I couldn't find this information in your YNi2B2C or Benchmark papers.
In SCTK documentation, the default value for ecutfock at 'calculation = kel' is the same as the ecutfock for pw.x. However, for pw.x, the ecutfock value is set to be equal to ecutrho,
Thus, the values should be:
ecutfock = 4 $\times$ ecutwfc for NC pseudopotentials ecutfock = 8 $\times$ ecutwfc for US pseudopotentials
This means even for a material with 50 Ry of ecutwfc, we will need 200 and 400 Ry ecutfock for NC/US pseudopotentials, respectively. In turn, the elements like Ga with ecutwfc 150 Ry (from Table I of the Benchmark paper) will require ecutfock of 600 Ry and 1200 Ry. Is it possible to run the 'calculation=kel' with such high Fock cutoff energies?
How should one choose the value of ecutfock at 'calculation = kel' in practice? Do you have advice on this?
Thank you, Best regards, Alpin N. Tatan