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

[Lorenzo Bastonero]

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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