[QE-users] higher total energy in the last stage of vc-relax

[Paolo Giannozzi]

On Tue, May 28, 2019 at 5:55 PM mehrdad zamzamian <
mehrdad.zamzamian at gmail.com> wrote:


> when i want to relax my cell using vc-relax, the convergence is achieved,
> but I face a strange case. Total energy in the final stage increases as
> compared to the previous one [..]the final energy is  -247.73582068 Ry,
> whereas the total energy at on stage before last scf ( -247.74212689 Ry  )
> is minimal, and there is a rise in the last stage (see figure). What can be
> the cause? What amount of total energy should be selected as energy? Given
> the uprising, how has convergence been achieved?
>

 there is nothing strange: as explained in the output,

     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.

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
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