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

[Pietro Davide Delugas]

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>
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/

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