Dear all,
I encountered a weird and unexpected behavior when running a NEB
calculation with QE. In this calculation, several (boundary) atoms are
fixed. All initial images were provided in the input file, with the
required flags "1 1 1" for mobile and "0 0 0" for fixed atoms. However,
during NEB iterations, the positions of the fixed atoms are updated with
new values, which is obviously something I'd like to avoid. It appears
in all images, except in the first one.
I do not understand the issue, because in the 'PW.out' output files
contained in the subdirectories associated to each image, one can
clearly see that the '0 0 0' flags are correctly set for the fixed
atoms, for all images, and are conserved throughout the calculations.
Still, the coordinates of these atoms are evolving. Moreover, in the
.crd ouput file in the main directory, which includes the updated
coordinates for all images during the NEB calculations, only the fixed
atoms of the first image have the '0 0 0' flags.
One specificity of my calculation is that the (x,y,z) positions of the
fixed atoms change from one image to the other (but the ordering of the
atoms in each image is the same). This is not common, and I was
wondering whether this could be the cause of my issue? If not, I do not
have a clue why I got this weird behavior.
Any help or suggestions are welcome,
Best regards
L. Pizzagalli
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