[gpaw-users] Restart NEB Calculation

[Hongliang Xin]

Dear gpaw users,

After following the tutorial, the NEB calculation with parallel images runs
correctly. I have a little trouble with restarting the existing NEB
calculations.
Can anyone give me suggestions what exactly needed to read in for this
online example?
I tried something like below but it always fails because some .traj file
will be overwritten and the script will complain about IOError('This is not
a trajectory file!').

    if os.path.exists('neb'+str(i+1)+'.traj'):
        image = read('neb'+str(i+1)+'.traj',index=-1,format='traj')
    else:
        image = initial.copy()

https://wiki.fysik.dtu.dk/gpaw/tutorials/neb/neb.html

Thanks,

Hongliang
-- 
Hongliang Xin
Ph.D. Candidate
Dept. of Chemical Engineering
University of Michigan
3166 HH Dow
2300 Hayward
Ann Arbor, MI 48109
Phone: (734) 647-8051
E-mail: hxin at umich.edu
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