Error in generating 3rd and fourth force constants

hiPhive
1

Hello , everyone, I need your kind suggestions, as during creating the 3rd and 4th constants, I have been experiencing this error: “raise ValueError(‘bad spos {}’.format(sp))
ValueError: bad spos 0.9999999699999997”. Please help me to resolve this issue. Thank you.

2

Hi,
This error sometimes occur in the ClusterSpace construction, to solve it you can try something like

prim.set_scaled_positions(prim.get_scaled_positions().round(6)%1)
ClusterSpace(prim, ...)

which usually work.

1 Like
3

Thank you so much for your kind suggestion.

4

Would you please like to tell me where should I can use this?