You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: