Hi all,
When I do NEB calculation and want to monitor how it is going so I used nebef.pl. However this is the output of it:
0 0.00000000 -822.91027600 0.00000000
1 0.00000000 -822.20579900 0.70447700
2 0.00000000 -823.10208200 -0.19180600
I only used one image, however the forces are all zero. Can someone tell me what's happening here?
My INCAR setting is
ENCUT = 420
PREC = accurate
EDIFF = 1E-04
IBRION= 1
POTIM = 0.5
ISIF = 2
EDIFFG = -0.01
My system is a big unit cell containing 98 atoms.
Thank you so much
no force found after nebef.pl
Moderator: moderators
Re: no force found after nebef.pl
i think u r not using the austin versioned climbing neb