I am trying to do some calculations on BCC and FCC Ta lttice, using noncollinear spin - orbit coupling and GGA exchange correlation. However, every time I try to run this, the calculations stop after some time showing an error: -
** Back Engine Exception : Incompatible matrix dimensions.
** Location of Exception : sparsematrixutils.cpp:31
I do not know where the problem is. I have attached a test code I used for calculating force. I have also attached the log file.
P.S. This error is not showing up when I use normal GGA without spin-orbit coupling.
Please help me understand where the problem is.
Tank you.
