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

[mehrdad zamzamian]

Thanks for considering my case. So, the last value is correct i.e
-247.73582068 Ry. but the more minimal value is also obtained i.e
 -247.74212689 Ry. Why do not we declare this value as the total minimum
value? the energy in this situation is more minimized, isn't it?
I encounter another question. i used two USPP-PBE for Fe and C. how can i
find the best spin polarization for the Fe3C system. I used non-polarized!

Thanks and regards

Seyed Mehrdad Zamzamian
Sharif University of Technology, Tehran, Iran
Energy engineering department
E-mail: mehrdad.zamzamian at gmail.com

On Tue, May 28, 2019 at 9:21 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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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