[Wien] two questions about NMR calculations
luxunca at yahoo.ca
Mon Oct 28 01:25:37 CET 2013
I try to decompose the magnetic shielding contributions into different energy windows using DOS, here I have two questions in running "x_nmr_lapw":
Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding contributions from each energy windows should be equal to the total chemical shielding calculated. However, it seems not that case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something?
Questions 2 is simply about the energy unit used for energy window of DOS: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running "x_nmr_lapw -emin xx -emax yy"? "xx" and "yy" are in the unit of Ry?
Thank you in advance!
More information about the Wien