On Mon, Apr 24, 2017 at 12:34 PM, Aleksandra Oranskaia <[email protected]> wrote:
> In your input I am confused with the combination of “relax” calculation and: > &CELL > cell_dynamics = 'bfgs', > press=0.1d0, > I do not know which calculation is eventually being done “relax” or > “vc-relax”? calculation="relax" wins. In the output, there should be a message "namelist &cell ignored" Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
