On Wed, May 27, 2015 at 11:08 PM, Eric Glen Suter <esu...@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 > no > 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 Paolo
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum