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eminamitani / thermal_conductivity_code

Allen-Feldman thermal conductivity compatible to GULP implementation
MIT License
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About amorphous polyphenylene calculation #8

Closed huangxiang701 closed 1 year ago

huangxiang701 commented 1 year ago

Dear Prof. Minamitani, Currently, I am calculating the thermal conductivity of amorphous polyphenylene using the pyAF software you developed. I have prepared the structure file and performed the calculation with reference to the case you provided. The difference with the case you provided is that my Lammps file is in real units, so I have post-processed the output dynamic matrix (i.e. multiplied by 0.042 to convert Kcal/mol to eV in energy unit). However, I got an unusually high thermal conductivity result (above 9000 W/mK). I would appreciate any guidance you can give me. Thank you for your time.

Xiang Huang 25 October 2023

huangxiang701 commented 1 year ago

Thank you,Prof. Minamitani. I've sorted this problem.

eminamitani commented 1 year ago

Thank you for your information. Could you let me know how you solved the issue? (another user may faced the same problem)

huangxiang701 commented 1 year ago

Mostly following your provided case. I just tightened the convergence criterion for structural relaxation and turned off the "symmetrize_fc" option. Thank you. pyAF is a user-friendly and powerful tool!

eminamitani commented 1 year ago

Thank you so much for your information!