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
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