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Published 20 hours ago • verified publisher icon dceresoli

unit of the input geometry

Open felixmusil opened this issue 6 years ago • 2 comments

I ran nmr calculations with QE/GIPAW 6.1 and the same input geometries but with different units (one in angstrom and the other in bohr) and the resulting nmr shielding are different (see attached file).

What could be the reason for such discrepancy ?

CILWUP11.zip

felixmusil avatar Jul 25 '18 09:07 felixmusil

I'm out of office for the next two weeks. I'm looking into it ASAP

dceresoli avatar Jul 26 '18 07:07 dceresoli

I ran the same comparison with the latest version of QE/GIPAW 6.1 and there are no problems there.

My collaborators and I ran many calculations with QE 6.1 svn rev. 13369 which seems to give problems with different units (see attached file in my previous post). We also observe some discrepancies with the computed shifts between these two versions (mainly coming from the macroscopic shape contribution) so we are now trying to understand if we need to rerun all of these calculations.

Was there a bug corrected in GIPAW in between these two versions ?

CILWUP11_QE_version.zip

felixmusil avatar Jul 27 '18 17:07 felixmusil