On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh <[email protected]> wrote:
> iteration # 81 ecut= 30.00 Ry beta=0.70 >[...] > total energy = 2098.58547221 Ry this value is clearly absurd, very likely as a consequence of a wrong structure. Please check your structure with xcrysden or with auxiliary code dist.x 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
