On Feb 6, 2010, at 18:22 , merlin meheut wrote: > calculation = 'relax'
fixed-cell optimization > &cell > cell_dynamics='damp-w', > wmass=0.01, > press_conv_thr=0.5 > / this section will be ignored > CONSTRAINTS > 1 0.05 > distance 3 10 I am afraid that contraints work only for molecular dynamics (ion_dynamics='damp' in this case). The documentation is far from clear on this point P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
