Summary
Some box shapes in the training (or testing) set are not supported.
Deepmd-kit Version, Python Version, Tensorflow Version, GCC Version and Cuda Version.
The issue should be applicable to any version combinations.
Details
We got this error message for some training data:
Negative volume detected. Please make sure the simulation cell obeys the right-hand rule
The relevant simulation cells are supported by at least the VASP code. That said, we indeed find that the determinant of the matrix formed by the cell vectors is negative for these boxes. We believe it might be possible to remove the restriction of "right-hand rule" as indicated in the error message above.
Summary
Some box shapes in the training (or testing) set are not supported.
Deepmd-kit Version, Python Version, Tensorflow Version, GCC Version and Cuda Version.
The issue should be applicable to any version combinations.
Details
We got this error message for some training data:
Negative volume detected. Please make sure the simulation cell obeys the right-hand ruleThe relevant simulation cells are supported by at least the VASP code. That said, we indeed find that the determinant of the matrix formed by the cell vectors is negative for these boxes. We believe it might be possible to remove the restriction of "right-hand rule" as indicated in the error message above.