[gpaw-users] Parallel NEB failed

[Honkala Karoliina]

Hi !

I was calculating a diffusion barrier for an oxygen vacancy in bulk Mn3O4 using  NEB and parallelization over images when the calculation suddenly stopped with an error message "Parallel NEB failed".
The attached script shows the precise computational parameters employed (DFT+U, magnetic moments etc).

I suspect that the problem is related to the calculation of forces because
 File "/appl/nano/ase/3.6.0/lib64/python/ase/neb.py", line 85, in get_forces
    f = self.atoms.get_forces()
  File "/appl/nano/ase/3.6.0/lib64/python/ase/neb.py", line 85, in get_forces
        raise RuntimeError('Parallel NEB failed!')
raise RuntimeError('Parallel NEB failed!')
                                    RuntimeError    raise RuntimeError('Parallel NEB failed!')
    raise RuntimeError('Parallel NEB failed!')
raise RuntimeError('Parallel NEB failed!')

and images 1 and 3 just wrote forces into the ascii file after converging electronic structure first time. At this point  image 2 had not even started calculate electronic structure but I don't know if this has anything to do with the problem.

Any ideas what I could do to further explore this problem ?


Best regards,
                            Karoliina
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130617/7575172c/attachment.html 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Mn3O4reaktiobarrier.py
Type: text/x-python
Size: 2185 bytes
Desc: Mn3O4reaktiobarrier.py
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130617/7575172c/attachment.py