[Pw_forum] Error message from NEB calculation

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Dec 26 16:50:33 CET 2007

Dear Lim,

Please be not too lazy reading QE UserGide in /Doc. 
Below is a sketch from this manual:

Possible reasons for such behavior are not always
clear, but they typically fall into one of the
following cases:
   • serious error in data, such as bad atomic
positions or bad crystal structure/supercell;
   • a bad PP, typicall with a ghost, but also a
US-PP with non-positive charge density, leading to a
violation of positiveness of the S matrix appearing in
the US-PP formalism;
   • a failure of the algorithm performing subspace
diagonalization. The LAPACK algorithms used by
cdiaghg/rdiaghg are very robust and extensively
tested. Still, it may seldom happen that such
algorithms fail.
Try to use conjugate-gradient diagonalization
(diagonalization=’cg’), a slower but very robust
algorithm, and see what happens.


--- Dong-Hee Lim <limkr at umich.edu> wrote:

> Dear All
> I was wondering why the following error message
> occurs whenever I 
> restart NEB calculations. For example, if I run a
> NEB calculation for 
> 48 hours, it runs without any trouble; however, if I
> run the NEB 
> calculation for several hours and then try to
> restart it, it causes the 
> following error.
> I would appreciate if you let me know what the
> following error means...
>      from cdiaghg : error #      1204
>      info =/= 0
> Sincerely,
> Dong-Hee Lim
> -- 
> Dong-Hee Lim, Ph.D. candidate
> Dept. of Civil and Environmental Engineering
> University of Michigan
> _______________________________________________
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> Pw_forum at pwscf.org
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Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com

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