Applying the hydrostatic pressure PSTRESS to the two-dimensional monolayer CrI3, the out file reported an error as follows. What is the reason?
LAPACK: Routine ZPOTRF failed! 70 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 70 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 70 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 70 1 1
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
Hi Jing Xu
If your system is monolayer, why you have considered ISIF = 3? This setting implies that your z-axis is also going to optimize, but for 2D it is a vacuum, right?
So, i believe, you can either try with ISIF =4 or 2
Or you can manually apply pressure without PSTRESS, like changing a1, a2 of POSCAR.
Hope this helps!
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Inorganic Materials
- Metals
- Alloys
- Steel