[Pw_forum] NEB error: unexpected dimension in ngg

[Egbert Barnard]

I get a strange error when performing NEB calculations on an FeS system. I have succesfully submitted one NEB calculation, but all others seems to fail, giving this error. I try to read up on the matter and found the error to originate from the pw_restart module in QE 4.2.1, from subroutine  --SUBROUTINE gk_l2gmap_kdip( npw_g, ngk_g, ngk, igk_l2g, igk_l2g_kdip, igwk )--,  the subroutine maps local G+K vectors to the global G vector index, and is used for collecting wavefunctions distributed across processors. I am going to try an change the parallelization parameter I use, number of processors etc. I would appreciate any other suggestions in solving this problem.


Pieter Egbert Barnard
University of the Free State
Physics department
Bloemfontein
South Africa



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