Hello Alex,
you should really provide more details to get a meaningful answer.
kind regards
On 07/01/2019 14:24, Aleksandra Oranskaia wrote:
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.
Best,
Alex.
___
Aleksandra Oranskaia (M.Sc.)
ChemS PhD student, KAUST
Phone: +966 50 1335254
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