Re: [Wien] GaP NMR chemical shift question

2014-04-28 Thread Robert Laskowski
Hi, the two searings are not related. The metal option should only be used when you have a real metal. GaP is semiconductor. regards Robert On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote: Hi, Robert Thank you for your suggestion. I did use TETRA for GaP chemical shift calculation.

Re: [Wien] GaP NMR chemical shift question

2014-04-21 Thread Robert Laskowski
Hi, the metal option works only with TEMP Fermi method in in2. Maybe you have TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong shielding. regards Robert On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote: Dear WIEN2k users We tried to use NMR package to verify GaP

[Wien] GaP NMR chemical shift question

2014-04-19 Thread Jing-Han Chen
Dear WIEN2k users We tried to use NMR package to verify GaP chemical shift. It has been known to be a semiconductor and is fcc with one Ga at (0,0,0)and one P at (1/4,1/4,1/4). We tried to use default and metal option to obtain Sigma-ISO and it gave us a surprising difference as the