Bug in BZ with symmetry operations
Closed this issue · 2 comments
Discussed in #187
Originally posted by kamischi December 20, 2023
I perform a PM7 calculation on a 2D periodic honeycomb system of Sc2O3. The actual calculation runs nicely without any obvious faults. But when I try to get the band structure with "bz", I get this error:
Secular determinant generated by symmetry operations may be faulty.
As suggested from the output I tried the options SYMTRZ and ROTFOK in bz. This produced some more output, but it did not really give me a better idea of what is wrong.
I have already tried NOSYM as keyword in mopac and switched from internal coordinates to xyz, but none of this made any change. So far, I did quite a number of similar calculations with a 2D honeycomb system with Ti2O3 and never had this problem.
Does anyone have any ideas?
Input/Output files are appended as zip archive.
Best wishes - Michael.
Now that BZ isn't crashing because of an Intel compiler bug, I have tested this fix and found that it isn't completely working yet. The assignment of symmetry-equivalent atoms does seem to be fixed, but something else is still triggering the error and the assignment of unit cells for the symmetry-equivalent atoms still looks weird.
Finally fixed by #193.