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4.4 Tools

Code sumpdos.x is a small utility that sums the partial DOS of selected atoms. See the header of sumpdos.f90 for instructions.

The code path_int.x is intended to be used in the framework of NEB calculations. It is a tool to generate a new path (what is actually generated is the restart file) starting from an old one through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main purpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. The input file needed by path_int.x can be easily set up with the help of the self-explanatory path_int.sh shell script.



Paolo Giannozzi 2009-10-01