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Crystal17 fails to write correct symmetry operations in fort.34 file #73

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akvatol opened this issue Nov 6, 2024 · 1 comment
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@akvatol
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akvatol commented Nov 6, 2024

Error 400 - Occurs during phonon calculations. This error occurs when crystal17 writes the fort.34 file incorrectly, specifically in the section describing symmetry operations. Instead of correctly writing translation components as 0.5a, the program writes values like 1.5a, 2.5*a, and so on. In addition, there is an incorrect rounding of zero in the symmetry operation entries; instead of 0.0, a small value ε is recorded such that ε > 10^(-6). Therefore, this error is not due to the calculation scheme itself, but to improper file formatting by the program.

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akvatol commented Nov 6, 2024

Wh should check if they fixed it in Crystal23

@blokhin blokhin self-assigned this Nov 6, 2024
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