On Apr 16, 2011, at 14:54 , Giuseppe Mattioli wrote: > A minor question: why are the following printed in the standard > output file? > Warning: card &IONS ignored > Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored > Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored > Warning: card ION_DYNAMICS='BFGS' ignored > Warning: card / ignored > I followed the run_example template in the QE/examples/example17 > directory
the example is not consistent with the documentation. First- and second-order interpolation are expected to work only for molecular dynamics run, as specified in the documentation: in all other cases, they give no advantage. > A further minor question: where can I found any documentation to > set up a smd > calculation using cards like: > string_method = 'smd', > opt_scheme = "langevin", > temp_req = 200.0 nowhere. Some exotic cases have never had any documentation, and will never have any, until somebody who know if and how they work writes down it. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
