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