[QE-users] Disable final scf cycle in vc-relax

[Paolo Giannozzi]

There is no way to disable the last scf step from input. You may easily do
that by modifying PW/src/move_ions.f90: change lines 153 and 160 to
                 ions_status = 0
and the code will not execute the last step (neither the one with nonzero
magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from the
data of the variable-cell optimization and that convergence trouble in the
last step won't go away in a new calculation.

Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs <
malte.sachs at chemie.uni-marburg.de> wrote:

> Dear all,
>
> I often have scf-convergence problems at the final scf cycle of a
> vc-relax calculation. Is there an easy way to disable this step of the
> calculation (e.g. a hidden keyword) to save some computer time?
>
> Thank you and best regards,
>
> Malte Sachs
>
> --
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universität Marburg
> Hans-Meerwein-Straße 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0
> http://www.uni-marburg.de/fb15/ag-kraus/
>
>
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-- 
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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