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Dear @zengyoga, Thank you for your query. Would you be able to share some numbers so that I can see how much your transport coefficients are varying with respect to the A good rule of thumb for choosing this parameter would be to take either the width of f0(1 - f0) for the highest temperature you are going to use or some factor times the highest phonon energy, whichever is the larger energy scale. From the materials that I have calculated so far, 0.4 eV - 0.5 eV should suffice, unless you are going to temperatures beyond 500 K. 0.11 eV seems too low for 300 K. Best, |
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Dear nakib,
I try to reproduce the results of electron and phonon thermal conductivity of BCC tungsten [Phys. Rev. B, 99, 020305, 2019] . However, I find that the results are strongly determined by the parameter
fsthick
inelphbolt
I test this parameter from 0.05 ~ 0.40, however, the lattice and electron thermal conductivity are still changed significantly.
To fit the experimental results, I found the "fsthick = 0.11" for tungsten is the best choice at 200K.
However, if such value is also used in the calcuation at T = 300K, I will get the same results as T = 200K.
For this reason, I currently change this parameter by the following rules:
Following the energy equipartition theorem, I estimate the energy at corresponding temperature.
Then, 4 times of this energy is set to
fsthick
Could you give me some suggestions for this parameter setting? My
input.nml
is given in following:Thanks!
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