Dear all,
Good evening!
Reference is made to nudged eleastic band (NEB) calculations implemented
in QE.
Among the output files, there is a set of .path files with the followig
quoted syntax.
More specifically, a path file consists of as many datasets as the
number of images
Each dataset begines with the image_no (1st row), an unknown_variable
(2nd row) and then n rows with atom coordinates and gradients (n being
the number of atoms)
My questions are:
1) What does the unknown_variable in the 2nd row stand for? Could it be
energy? It does not coincide with any of the energy terms in the output
files
2) What is the meaning of the gradients? Are they gradients of force?
Quote
ENERGIES, POSITIONS AND GRADIENTS
Image: image_no
unknown_variable
atom1_x_coordinate atom1_y_coordinate atom1_z_coordinate atom1_dx
atom1_dy atom1_dz
.
.
.
atomn_x_coordinate atomn_y_coordinate atomn_z_coordinate atomn_dx
atomn_dy atomn_dz
Unquote
Thank you very much for your attention!
--
Eleftheria Gkogkosi
Applied Mathematics & Physics Dept.
National Technical University of Athens
http://users.ntua.gr/elefthe
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