On Apr 30, 2008, at 16:11 , Paolo Giannozzi wrote: > On Apr 30, 2008, at 12:04 , Zheng Bing wrote: > >> I met some problems when I tried to restart the calculation. > > You are restarting from a 'scf' calculation. I am afraid that > this case is not implemented right now. In general, restarting > from the first scf step of any calculation (MD, structural > optimisation, NEB) is not going to work, I am afraid
...and in fact it didn't, but only in same cases. Anyway: it wasn't that difficult to fix it. The quick fix is to change IF ( ierr == 1 ) THEN into IF ( ierr > 0 ) THEN in PW/read_conf_from_file.f90 . Thank you for the second report of a true bug in a few days! Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
