NEB calculations get stuck
Posted: 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
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