EPW Forum

Dear Roxana,

Can you please comment/suggestion on Tc of MgB2?

kind regards

Sandeep

Dear Hari Paudyal,

Thank you for your response and reference. I will look at this ref. and try to compare Tc.

best regards

Sandeep

Dear Roxana,

Thank you for your kind cooperation. I am using EPW v5.1 (included in QE v6.4.1 package).

kind regards

Sandeep

Dear Roxana, Please find below the input file for scf, nscf and epw: &control calculation='scf', prefix='MgB2', pseudo_dir = '../pp/', outdir='./', verbosity = 'high', tprnfor = .true., tstress = .true., etot_conv_thr = 1.0d-5 forc_conv_thr = 1.0d-4 / &system ibrav = 4, celldm(1) = 5.8260252227888 ...

Dear Roxana,

Yes I am using same pseudopotentials (B.pz-vbc.UPF, Mg.pz-n-vbc.UPF) as provided in the EPW example.

Thanks and regards

Sandeep

Dear Samuel,
I was working on MgB2 example but I did not get correct Tc as you reported in your paper. I have all input file but they (some parameters) are just for low cost calculations. Could you please share your input file for real calculations?

best regards

Sandeep

Dear Lee, Thanks for reply in details. It works well. Could you please explain below terms? dis_froz_max= 8.8 proj(1) = 'B:pz' proj(2) = 'f=0.5,1.0,0.5:s' proj(3) = 'f=0.0,0.5,0.5:s' proj(4) = 'f=0.5,0.5,0.5:s' I think f belongs to fractional coordinates here . Why we have projection for B not Mg ...

Dear Lee,

Do we need weighted kpoints in nscf calculations? Can we also drop in nscf calculations?

thanks and regards

Sandeep

Dear Lee,

Thank you very much for prompt reply. I am using EPW v5.1 (included in QE v6.4.1 package). It means I do not need 4th column.

regards

Sandeep

Dear EPW users, I calculated successfully the Tc of example MgB2 but I was wondering about the Tc of MgB2 which is completely different in EPW calculations. However, the Tc of MgB2 has been reported 39K (Phys. Rev. B 66, 020513(R)). Below are details of Tc with normal k/q qrid and dense grid: For ...