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Gap distribution yields a gap almost at zero energy.

Posted: Fri Nov 05, 2021 9:28 am
by CHILLL
Dear experts and users,

I was calculating superconducting properties of a material, and I found that the gap distribution yields a gap almost at zero energy.
The gap distribution : https://ibb.co/p4jDR3f
It looks a bit odd. Do you think it can be correct ?
I checked the wannierization/spreads, and the are fine.
I manually shifted the Fermi level a bit though. Can that potentially lead to troubles of the sort?

Thank you.
Mikhail

Re: Gap distribution yields a gap almost at zero energy.

Posted: Mon Nov 08, 2021 6:08 pm
by hpaudya1
Hi Mikhail,

I think it can be correct. Your maximum value of the gap looks ~7 meV, and the way how the gap distribution is written is
https://github.com/QEF/q-e/blob/03a7fa6 ... .f90#L2039
to
https://github.com/QEF/q-e/blob/03a7fa6 ... .f90#L2083
(it is updated in qe-6.8 and later, may be different in the version you are using.)

Also, https://github.com/QEF/q-e/blob/03a7fa6 ... .f90#L2050 may be too small in your case, increasing the value of dbin helps you to to make your distribution smooth.

Happy EPWing,
Hari