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 _____________________________________________________________________ University of the Free State: This message and its contents are subject to a disclaimer. Please refer to http://www.ufs.ac.za/disclaimer for full details. Universiteit van die Vrystaat: Hierdie boodskap en sy inhoud is aan 'n vrywaringsklousule onderhewig. Volledige besonderhede is by http://www.ufs.ac.za/vrywaring beskikbaar. _____________________________________________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110603/7bf477cf/attachment.htm
