[QE-users] [SUSPECT ATTACHMENT REMOVED] QE/GIPAW different results with input file in bohr or angstrom

[Paruzzo Federico Maria]

HI again,

It seems my attachment was removed, so I put all the files on Dropbox (available here: https://www.dropbox.com/sh/cwffxekrqx44yov/AAAMFP3S4ma0foesW3vTya51a?dl=0)

Best regards,
Federico Paruzzo



On 28 Jul 2018, at 10:43, Paruzzo Federico Maria <federico.paruzzo at epfl.ch<mailto:federico.paruzzo at epfl.ch>> wrote:

Hi all,

I am try to compute NMR chemical shielding using QE/GIPAW and I obtained different results from the same input geometries when described in bohr or angstrom.
The discrepancy seems mainly due to the macroscopic shape contribution, and I got the same results both using QE/GIPAW 6.1 and 6.3 versions.
Attached you will find all input and output files for one of the calculation we run. Do you have any idea on what could cause this discrepancy ? And especially, on how to fix it ?

Thank you very much in advance,
Best regards,
Federico Paruzzo




_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180728/42fcc686/attachment.html>