[Pw_forum] maybe a bug in the QE 4.0.4
chenhanghuipwscf at gmail.com
Wed Apr 1 16:48:10 CEST 2009
Dear PWscf developers and in particular Professor Baroni,
Thank you very much for your instructions.
I did the test to check the forces and stress in the Berry phase
method with the ultrasoft pseudopotential. The forces are correct but the
stress is around 50% smaller. I am not sure whether it is due to the
ultrasoft pseudopotential or not.
I would greatly appreciate it if the developers of QE could reexamine
the calculation of stress in the Berry phase method with the ultrasoft
Department of Physics,
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