On Oct 13, 2008, at 16:15 , Nguyen Ngoc Ha wrote: > ATOMIC_POSITIONS angstrom > first_image > H -2.416592653 0.000000000 0.000000000 1 0 0 > H 0.000000000 0.000000000 0.000000000 0 0 0 > H 0.824334341 0.000000000 0.000000000 1 0 0 > last_image > H -0.824334341 0.000000000 0.000000000 > H 0.000000000 0.000000000 0.000000000 > H 2.416592653 0.000000000 0.000000000 > K_POINTS gamma > > Then I get the following message: > ... > from read_cards : error # 1 > wrong number of columns in ATOMIC_POSITIONS > ... > > I don't know what's wrong with my input (why is ATOMIC_POSITIONS > indicated?)
because the error is there. I think the code doesn't like that you have 7 columns for atomic positions (+ constraints) in the first image, 4 columns (i.e. no constraints) in the last image Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222