On May 19, 2011, at 9:03 , mayank gupta wrote: > I have relaxed structure using variable cell relaxation method (vc- > relax) and got the relax cell parameter and atomic cordinates > corresponds to total force=0.0004 Ry/A and pressure=0.25 Kbar. I have > used the relaxed parameter for my scf calculations but after scf run > the pressure become -3 Kbar and force is 0.163 Ry/A. kindly suggest > the possible errors.
there is no error, as explained an infinite number of times --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
