Dear admin,
I'm using band4vasp to do band and fermi surface unfolding, which requires the LKPROJ tag. But I have 2 problems that i can't solve:
1.How much memory is required for a node to perform such job? I tested it in some systems. It only works for graphene. For the 2 other examples I attached below (one of them is with SOC+U), 'forrtl: severe (174): SIGSEGV, segmentation fault occurred' is found in the log file, which means not enough memory. So OUTCAR, PROCAR and some other output files were not finished.
2.In PRJCAR file, I found the high symmetry M point isn't correct. I set 0.5 0 but it becomes -0.5 0 in the file (see GdAuGe PRJCAR file). So the plotted unfolded band has unusual long M-K path because of this jump, which is obviously wrong (band is also attatched).