Thanks, Nick. I suppose I just have a weird starting geometry, then - which is indeed the case.
Best regards, Marcos On Wed, Apr 22, 2015 at 3:17 AM, Nick Papior Andersen <[email protected]> wrote: > No, if I remember correctly this happens at the point where siesta "moves" > the atoms. A few things can occur, > a) the user wants to extrapolate the DM from different geometries > b) the DM is reused, but the overlap matrix changes > > In both cases will the calculated charge be different from the initial > geometry. > Yet, siesta will normalize this subsequently and it should not be an > issue. > > > > 2015-04-16 17:46 GMT+02:00 Marcos Veríssimo Alves < > [email protected]>: > >> Hi all, >> >> I have been performing some calculations for graphene-like materials >> using the trunk-462 version, and I have been obtaining some warnings at the >> beginning of some SCF cycles: >> >> Note: For starting DM, Qtot, Tr[D*S] = 10.00000000 >> 10.09624902 >> >> These warnings disappear as the structure is closer to being relaxed. Is >> it cause to worry about some parameter in my calculation? >> >> Best regards, >> >> Marcos >> > > > > -- > Kind regards Nick >
