[QE-developers] Broken forces in electric enthalpy from v7.0

[Lorenzo Bastonero]

Dear Pietro,

Thanks a lot, that immediately fixed the issue! I just submitted the merge request. 

Best,
Lorenzo

********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 25 nov 2022, alle ore 15:02, Pietro Davide Delugas <pdelugas at sissa.it> ha scritto:
> 
> Dear Lorenzo
> thanks for reporting it. 
> 
> there's probably a typo at line 578 of forces_bp_efield.f90 
> 
> try to correct the line as 
> 
> CALL mp_max(max_aux, intra_bgrp_comm) 
> 
> and see if it works. 
> 
> If it works,  remove the line above can be removed. 
> 
> If you wish you can also do the merge request with the fix, otterwise let us know
> 
> Pietro
> 
> it should be 
> 
> C
> 
> stone at uni-bremen.de <mailto:stone at uni-bremen.de>>
> Inviato: venerdì 25 novembre 2022 14:20
> A: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
> Oggetto: [QE-developers] Broken forces in electric enthalpy from v7.0
>  
> Dear Developers,
> 
> I tried to perform a simple electric enthalpy SCF calculation with the new QE v7.1. 
> The SCF cycle finishes smoothly, but at the end the routine interrupts abruptly. (files attached in tar)
> 
> I could reproduce the behaviour from v7.0, while v6.8 computes the forces correctly.
> A collaborator of mine tried with NC pseudos and the problem does not occur, apparently. Maybe this could be helpful. In my example, I used pseudos from the SSSP-PBEsol.
> 
> Please, let me know if you could reproduce the error.
> 
> Best regards,
> Lorenzo Bastonero
> 
> 
> ********************************
> Lorenzo Bastonero
> 
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
> 
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
> 
> http://www.hmi.uni-bremen.de/ <http://www.hmi.uni-bremen.de/>
> ________________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian people
> and expresses its concerns about the devastating effects that
> the Russian military offensive has on their country and on the
> free and peaceful scientific, cultural, and economic cooperation
> amongst peoples.
> _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/developers

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20221125/04ad48e8/attachment-0001.html>