Dear Torstein, nstep_path=0 produces a "strange behavior" as NEB starts counting at 1. So if you just set nstep_path=1 it should work.
bests Layla 2012/1/16 Torstein Fjermestad <torstein.fjermestad at kjemi.uio.no> > Dear all, > > I have recently made several attempts to submit a NEB calculation using > Quantum Espresso version 4.3. > Unfortunately, every attempt fails with the program printing NaN values > instead of the Cartesian coordinates for some of the initial images. For > instance, in the .path file corresponding to the attached input file, image > 3 and 4 (num_of_images=5) consists entirely of NaN values instead of real > Cartesian coordinates. Of cause, if some of the initial images consist only > of NaN values the calculation has no chance of continuing. > > There have been significant changes in the way to submit a NEB calculation > between version 4.2.1 and version 4.3, and to test whether the same > behavior would occur in version 4.2.1, I submitted a NEB calculation with > QE version 4.2.1 with exactly the same input structures. In that case the > program had no problem in generating the initial images. Because of this I > think we can exclude the possibility of the error being caused by the input > coordinates themselves. > > In the script I used to submit the calculation, the line to run the neb.x > executable is the following: > > mpirun -np 16 -npernode 8 neb.x -inp neb_11.inp > neb_11.out > > > Have any of you come across a similar problem before? > Does anyone have suggestions on how to prevent the NaN values from > appearing? > > Thanks in advance. > > Yours sincerely > > Torstein Fjermestad > University of Oslo, > Norway. > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/068d51f4/attachment.htm
