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BUG: strange results from elastic tensor calculation

#1440Opencomputron 创建于 2026-03-25
C
computroncommented
**Describe the bug** Run the elastic tensor calculation for GaAs. Most things look OK but the Debye temperature and K_Reuss look very off, and clark_thermalcond is null. **To Reproduce** Steps to reproduce the behavior: Run the following script: [ff_elastic.py](https://github.com/user-attachments/files/26256541/ff_elastic.py) See screenshot for strange behavior highlighted. Expect these values to be reasonable. **Screenshots** <img width="642" height="1023" alt="Image" src="https://github.com/user-attachments/assets/d58ab33d-8c2e-4ac6-bbc8-a22e0d27daee" />
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