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eminamitani / thermal_conductivity_code

Allen-Feldman thermal conductivity compatible to GULP implementation
MIT License
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Acoustic sum rule #5

Closed eminamitani closed 2 weeks ago

eminamitani commented 3 years ago

The presence of negative frequency and artificially small frequency cause overestimation of kappa. Now, I add ad hoc treatment of cutoff of frequency in get_Sij

    inv_omega=np.zeros(nmodes)
    for i in range(nmodes):
        #tentative
        if omega[i] >0.1:
            inv_omega[i]=1.0/np.sqrt(omega[i])
        else:
            inv_omega[i]=0.0

Consider better solution especially imposin the acoustic sum rule

eminamitani commented 3 years ago

Implemented!

ASR is active by setting the following tag in the input.

symmetrize_fc: True