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 <[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-relaxThere 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 toions_status = 0and 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.PaoloOn 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 SachsAnorganische 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 <http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected] <mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
-- 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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