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eptemp and smearing parameters in EPW 
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Joined: Sun Mar 26, 2017 12:22 pm
Posts: 24
University: Radboud University
Post eptemp and smearing parameters in EPW
Dear EPW community,

Smearing technique is used multiply times in EPW, so there
are number of parameters controlling it.
I understand it this way (please correct me if I am wrong):

(Let's assume we don't use delta_approx approximation)

eptemp controls fermi and bose occupation smearing and enters:
Phonon-self energy (f(e_nk)-f(e_mk+q))
Electron self-energy (n(w_qnu)+f(e_ml+q), n(w_qnu)+1-f(e_mk+q))

degaussw controls electronic states delta in lambda calculation
and also used as a smearing parameter in calculation of DOS at E_fermi.

degaussq controls phonon states delta in lambda calculation.

What I am confused about are the following parameters: nqsmear, nsmear, delta_qsmear, delta_smear.
I understand this parameters allow to vary the number and step How are they
connected with degaussw and degaussq and are they connected to them at all?

Next, which of this parameters enter a2F calculation.

Also, if I calculate the Tc, say using Allen-Dynes-McMillan equation for simplicity,
what is the appropriate way to treat eptemp? Should I set it to (expected)
critical temperature value (say 10 K) or treat it like a purely computational
parameter and converge the calculation with changing eptemp?

Best wishes,
Andrey


Wed Sep 27, 2017 1:38 pm
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