problems with the calculation of hexagonal structures

heimurinn

Hello everyone!
I have a systematic problem with the calculation of different hexagonal structures. Seems that the group and the geometry is interpreted correctly in all the cases however, there is the same problem on the step "SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS".
I`ve tried to change the BIPOSIZE & EXCHSIZE values smaller/larger; to vary the points of the k-space so that "DISK SPACE FOR EIGENVECTORS" becomes lower, however seems that the solution lies somewhere else.
Below are some examples of initial & output files with the same problem.
Can you hep me to fix it?
Thanks in advance.

81_from1.out 81_to1403845.out 81_to1403845.d12 81_from1.d12

GiacomoAmbrogio

Hi heimurinn,

The error you're seeing is not actually related to the symmetry adaptation of the Bloch functions. What’s happening is that the error is triggered by another processor before the one responsible for writing the output reaches the actual failure point.

If you run the same calculation on one single process (serial mode), you should see the real error, which (for 81_from1.d12, I didn’t try 81_to1403845.d12, but I suspect it will be the same) is:
ERROR **** GROTA1 **** ERROR IN SYMMETRY EQUIVALENCE - CHECK INPUT COORDINATES

This issue is likely related to symmetry. One thing you can try is to follow the structure standardization procedure described in this thread.

If you have any questions or need further help, feel free to ask!

heimurinn

GiacomoAmbrogio Great! It works now! Thanks a lot!