[QE-users] differently complied QE
aleksandra.oranskaia at kaust.edu.sa
Mon Jan 7 14:24:30 CET 2019
Hello dear users and developers of QE,
I have recently noticed that one and the same QE version that was installed with different libraries, compilers, on different machines (with very different hardware) not only gives different total energies for the same inputs but also quite different optimized lattice constants (say, 3.458 versus 3.453 that does not seem no be acceptable).
So the question is: how to know which installation accumulates some small(?) numerical problems?
In standard QE pw examples there is no example with variable-cell relaxation done on “ideally” installed code, so there is no reference point to reproduce.
Aleksandra Oranskaia (M.Sc.)
ChemS PhD student, KAUST
Phone: +966 50 1335254
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