• Gregor Michalicek's avatar
    Fix ptsym error occuring for weird setups and old inp file · b29538e7
    Gregor Michalicek authored
    Some setups require the search for a common position factor for the
    first two atom coordinates, otherwise symmetry may not be fulfilled
    For certain atom groups. I fixed this for the old inp file by
    adapting old code (probably from Christoph) to the new fleur.
    
    However, I suggest using the inp.xml input file. Here the position
    factor scheme is more flexible as an own factor is determined for each
    coordinate.
    b29538e7
rw_inp.f90 37.8 KB