[Pw_forum] Version differences (4.2.1 to 5.1.2)

Eric Glen Suter esuter at uga.edu
Wed May 27 23:08:33 CEST 2015

Hello all,

I'm a beginning user of Quantum Espresso (version 5.1.2) and I'm currently studying cubic KNbO3. To that end, I've been running self-consistent plane-wave calculations and I've been trying to compare them with some of the work of my predecessor who ran these same kinds of calculations (on QE version 4.2.1). However, using the same input file and pseudo potentials I find differences in the total energy reported. The differences are on the order of about 1 Rydberg. My predecessor compiled the parallel version of QE whereas I have been running the serial version. I was wondering if differences of this magnitude are to be expected (perhaps due to some difference between the versions and/or serial vs. parallel execution) or if they signal something might be wrong with my calculations.

If any one might have ideas about how these differences arise or other calculations I might be able to do to pin down what might be going on I would be very grateful to hear them. Thank you in advance for any help.

Best regards,

Eric Suter

University of Georgia

Physics department
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