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dceresoli / qe-gipaw

QE-GIPAW for Quantum-Espresso (official repository)
GNU General Public License v2.0
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unit of the input geometry #3

Open felixmusil opened 6 years ago

felixmusil commented 6 years ago

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

dceresoli commented 6 years ago

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

felixmusil commented 6 years ago

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