[Pw_forum] atomic positions in xsf from cppp.x

[Paolo Giannozzi]

On Mar 8, 2011, at 6:15 , Riping WANG wrote:

> when I use cppp.x to generate an xsf file for an vc-cp output file
> with nstep=1000 there will be cell vectors and atomic positions in
> xsf file. what is this cell vectors and atomic positions stand for?

I know nothing about cppp.x, but the code should read data a
prescribed number of MD steps (nframes) and write atomic positions
and cell vectors for each of them. See Doc/INPUT_CPPP.* and
also the coe itself, CPV/fpmdpp.f90

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222