Dear Giuseppe,
you are certainly right, according to the generated output files. It was
not explicitely mentioned in the documentation (or I did not find it),
and I (wrongly) supposed that it could work.
Thank you for your help.
Best regards
Laurent
On 24/10/2019 20:16, Giuseppe Mattioli
Dear Pietro,
thank you for your help. I think that your description of what happened
is probably accurate, because the displacement of the 'fixed' atoms is a
bit unexpected (actually, these atoms are fixed so as to maintain a
stress on a defect, and the stress field is changing as a function o
Dear Laurent
AFAIK, in NEB you can only fix atoms once, in the initial image, and
keep them fixed across the whole reaction coordinate (no need to add 0
0 0 in images 2...final).
HTH
Giuseppe
Pietro Delugas ha scritto:
Dear Laurent
It might be that the fixed-position acts only at the "
Dear Laurent
It might be that the fixed-position acts only at the "engine" level
inside pw, the forces are then are sent to the path level and there the
longitudinal component is changed accordingly to the neb algorithm you
are using, if the neb part of the program is unaware of the fixed
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
