[Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

[Paolo Giannozzi]

On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh
<ghosh.naren13 at gmail.com> 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