[Wien] how to derive at interstitial DOS for crystals?

Dear all, Could you please let me know how to get the interstitial DOS map for crystals? Thank you in advance! Bing ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] how to derive at interstitial DOS for crystals?

In case.int you need to add the line n1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(de) 22N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry)

Re: [Wien] how to derive at interstitial DOS for crystals?

Many thanks! Best wishes, Bing On Sun, 10/27/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] how to derive at interstitial DOS for crystals? To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at

Re: [Wien] how to derive at interstitial DOS for crystals?

What's the signification of this error : in cubic2-elastic C_setupc44: Command not found. chmod: impossible d'accéder à «CUBIC.job»: Aucun fichier ou dossier de ce type cordially Le Lundi 28 octobre 2013 1h15, Bing Zhou luxu...@yahoo.ca a écrit : Many thanks! Best wishes, Bing

[Wien] two questions about NMR calculations

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

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,