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tdep-developers / tdep-tutorials

TDEP Tutorials
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ups #55

Closed legens123l closed 6 months ago

legens123l commented 6 months ago

there is a specific error that comes up just for this one material (anthracene) when using "extract_forceconstants"

ERROR                                                                                                                                                                                                              
exit code 4: symmetry error                                                                                                                                                                                                                                                                                                                                                                                                           Bad operation singlets                                                                                                                                                                                                                                                                                                                                                                                                                    occurs in file: lo_symmetry_of_interactions_nullspace.f90                                                                                                                                                          
occurs on line: 643                                                                                                                                                                                                   
active rank: 0 out of 1                                                                                                                                                                                    
ERROR STOP 4

I refined the structure (either ase_geometry or refine_structure) and the correct space-group is found and even tried different unit cell conventions but the error persists. It does not occur for any other material I tried so far.

Thanks for looking into it! :) infiles.zip