Error: LAPACK

hexiujie · Post by **hexiujie** » Sun Dec 12, 2010 8:12 am

"Vasp TST tools" say that “……we present a set of optimizers that are all force-based so they can be used with the NEB and min-mode following methods. To use them, the INCAR must set IBRION=3 and POTIM=0, to disable the built in optimizers.” Therefore, I set IBRION=3 and POTIM=0. But the error in output is "LAPACK: Routine ZPOTRF failed". Is it caused by IBRION? How can I avoid this error? Thanks very much.