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
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
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
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,
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
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