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mitsuaki1987 / sctk

Superconducting-Toolkit (SCTK) is a first-principles program package based on density functional theory for superconductors (SCDFT)
https://mitsuaki1987.github.io/sctk/
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Unbelievable gap & lambda #17

Open jgSi1113 opened 9 months ago

jgSi1113 commented 9 months ago

Dear Dr. Kawamura,

When I used the sctk to calculated the critical temperature via _calculation = "scdfttc", the calculated results show that the Tc is 84 K (closed to the case of QE results), but the calculated gap (delta) is 0.48073E-08 meV. Why is there such a small gap? In addition, the lambda calculated by sctk is 0.30983E+01, bigger than the QE calculated one (2.09).

I am curious why sctk gives such a small gap and such a large gap. So would you kindly give me some suggestion to revised it?

Looking forward to your reply. Ang comments and suggestions are welcomed.

Thanks and Regards, Jianguo Si

jgSi1113 commented 9 months ago

Is it caused by insufficient k-point density during nscf calculation? The k-mesh I used is 242424, increasing it may induce memory related error for kel calculation under current computing resources.