[Pw_forum] Version differences (4.2.1 to 5.1.2)

Paolo Giannozzi p.giannozzi at gmail.com
Thu May 28 07:25:41 CEST 2015

On Wed, May 27, 2015 at 11:08 PM, Eric Glen Suter <esuter at uga.edu> wrote:

 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


> if they signal something might be wrong with my calculations.
> either the two calculations aren't the same, or one of the two is wrong

> If any one might have ideas about how these differences arise
make a "diff" between the two outputs

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