Re: [Wien] two questions about NMR calculations

2013-10-28 Thread Bing Zhou
you again! Bing On Sun, 10/27/13, Robert Laskowski rol...@ihpc.a-star.edu.sg wrote: Subject: Re: [Wien] two questions about NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 8

Re: [Wien] two questions about NMR calculations

2013-10-28 Thread Robert Laskowski
wrote: Subject: Re: [Wien] two questions about NMR calculations To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Sunday, October 27, 2013, 8:49 PM Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin

[Wien] two questions about NMR calculations

2013-10-27 Thread Bing Zhou
Dear all, 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

Re: [Wien] two questions about NMR calculations

2013-10-27 Thread Robert Laskowski
Hi, energy is in Ry. Did you included core contribution to the total shielding? It is excluded when emin is specified. regards Robert On 28 October 2013 AM 8:25:37 Bing Zhou wrote: Dear all, I try to decompose the magnetic shielding contributions into different energy windows using DOS,

[Wien] two questions about NMR calculations

2013-10-26 Thread Bing Zhou
Dear all, I try to decompose the magnetic shielding contributions into different energy windows, 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