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.
I think if you manually set nr1, nr2 and nr3 (and nr1s, nr2s, nr3s if
using ecutrho) you *may* be able to do an nscf calculation at the end
even after using the Paolo's trick. The cutoff at which this calculation
will be run is different than the initial one.
hth
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 <[email protected]> on behalf of
Paolo Giannozzi <[email protected]>
*Sent:* Wednesday, February 5, 2020 10:22 AM
*To:* Quantum ESPRESSO users Forum <[email protected]>
*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
<[email protected]
<mailto:[email protected]>> 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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Quantum ESPRESSO is supported by MaX
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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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Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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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/
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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--
Lorenzo Paulatto - Paris
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