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

[Malte Sachs]

Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge 
them is to restart a partly converged scf calculation. However, the 
final scf run of the vc-relax calculation cannot be run in this way, 
thus does not converge at all... If you have more elegant ideas for that 
problem, I am glad to hear them.

Best regards,
Malte Sachs

Am 05.02.20 um 17:28 schrieb Bidault, Xavier:
> My guess is that the cutoff is too short. If the volume has changed a 
> lot after the relaxation, the initial number of planewaves no more 
> fits that volume. I think the final scf cycle is meant to assess this, 
> in order to check if the cutoff (and the planewaves number related to 
> this volume) if still valid and relevant.
>
> Xavier Bidault
>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Wednesday, February 5, 2020 10:22 AM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Disable final scf cycle in vc-relax
> 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 
> <mailto: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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-- 
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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