NEB calculations get stuck

Zhiqiang Zhang · Post by **Zhiqiang Zhang** » Thu Mar 01, 2018 3:50 pm

Hi,

My calculations got stuck in the middle and didn't give me any error information. The last line of my OUTCAR for one image is the following:
POTLOK: cpu time 0.0205: real time 0.7274
Then it stops at here. The job is still running but there are no further output for as long as 12 hours. This is a very small system with only one molecule. It should be done in minutes.
Any help would be greatly appreciated.

The INCAR is:
SYSTEM = Ammonia flipping
IMAGES = 6
ICHAIN = 0
NCORE = 4
SPRING = -5
IBRION = 2
NSW = 50
ALGO = N
POTIM = 1.0
EDIFF = 2e-6

One POSCAR:
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
3 1
Direct
0.636428 0.567457 0.464882
0.500000 0.364985 0.464905
0.363572 0.567457 0.464882
0.500000 0.500000 0.500000