solve BTE on top of scph solution #12

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1. ttadano commented on Oct 10, 2019

   

   ttadano

   on Oct 10, 2019

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   Hi,

   In the current implementation of alamode, only the former choice,

   • renormalized 2FCs + conventional (old) 3FCs,

   is supported. Another possible choice may be

   • renormalized 2FCs + renormalized 3FCs,

   but it is not supported within alamode yet.

   When MODE = RTA, the anphon code only reads the 2FCs and 3FCs from given XML files. By contrast, when MODE = SCPH, the code additionally reads the 4FCs because they are necessary to compute the renormalized 2FCs based on the self-consistent phonon theory.
   Therefore, the second combination of

   • renormalized 2FCs + high order FCs using SCPH

   is not possible.

   Besides, dfc2 needs a specific temperature. It should be varied since different kappa needs different dfc2.

   Yes. There are two temperatures, one is the temperature in the thermal conductivity calculation and the other is the temperature of the SCPH calculation. The former, T_kappa, affects the Bose-Einstein distribution function of each phonon mode with a fixed frequency in the thermal conductivity calculation, whereas the latter, T_scph, controls the amplitude of the thermal fluctuation in the self-consistent phonon calculations.

   In the dfc2 program, you need to give T_scph.

   When calculating the thermal conductivity based on

   • renormalized 2FCs + conventional (old) 3FCs,

   you will have to set T_scph = T_kappa.
2. zhibingao

   closed this as completedon Oct 10, 2019
3. alamode-code

   locked and limited conversation to collaborators on May 6, 2021