The default value is set as the natural abundance,how to set different levels of isotopes in the CONTROL file while using ShengBTE? Is there an example CONTROL file?
Hi Sun,
I am trying to generate Phonon dispersion of GaAs using ShengBTE. While working on it I feel that something I am not understanding. Would you please help me to clear some of my confusion?
Here is the control file of GaAs.(https://github.com/wxmwy/ShengBTE/blob/master/Test-QE/CONTROL).
I have some questions regarding the file.
q1) Does scell mean a supercell size? For example: scell(:)= 5 5 5 means that 5*5*5 supercell?
q2) If scell means 5*5*5 supercell here, would I have to run pw.x considering 5*5*5 supercell to generate 2nd_order force constant by Quantum Espresso?
q3) How about 3rd order force constant using thirdorder_espresso.py? Should we use the same supercell (5*5*5)?
Thank you in advance for your time
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