The thermal conductivity parameters calculated according to the example Si do not accord with the practice #167
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Hi xiexiaoyang2000,
Comparing your output log to the reference output log, it is clear that the
third order force constants that you are using are quite different from the
ones I have. Your FORCE_CONSTANTS_3RD file has just 512 triplets, whereas
mine has 4646.
Best,
Nakib
…On Sat, Dec 7, 2024 at 12:30 PM xiexiaoyong2000 ***@***.***> wrote:
Description:
After successfully installing elphbolt, I used elphbolt to calculate the
example Si you gave in the file and compared it to the calculation
reference results given. The Si thermal conductivity I calculated is only
2.85W/mk, which is quite different from the reference result you gave of
86.3W/mk. I tried to modify some input parameters, but still didn't get a
good solution. The relevant calculation files are attached.
Do you have any ideas on how to solve this problem?
input.log <https://github.com/user-attachments/files/18048151/input.log>
output.log <https://github.com/user-attachments/files/18048152/output.log>
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1 reply
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Hi Nakib, Helpful! Thank you very much for your reply. I am recalculating FORCE_CONSTANTS_3RD file. Best, |
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Description:
After successfully installing elphbolt, I used elphbolt to calculate the example Si you gave in the file and compared it to the calculation reference results given. The Si thermal conductivity I calculated is only 2.85W/mk, which is quite different from the reference result you gave of 86.3W/mk. I tried to modify some input parameters, but still didn't get a good solution. The relevant calculation files are attached.
Do you have any ideas on how to solve this problem?
input.log
output.log
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