Hi,

No it does not include Knight shift. Those you can calculate via SCF with 
external magnetic field.

regards

Robert


On 19 March 2014 PM 12:01:00 Joseph H. Ross Jr. wrote:
> I have a followup question on the -metal option in the NMR calculation. My 
> guess is that this option brings up some code to find the fermi surface and 
> better identify which states are filled or empty, prior to the chemical shift 
> calculation. Is that right, or does this option also add in a contribution of 
> the paramagnetic (Knight shift) contribution?
> Thanks for the help.   -Joe Ross
>
>
>
> On Mar 10, 2014, at 9:07 AM, Robert Laskowski wrote:
>
> > Hi,
> >
> > if you have metalic case use x_nmr -metal, and TEMP fermi method in in2 (for
> > TETRA Fermi level is incorrect in weight files), You may play with -kbT 
> > obtion
> > for x_nmr (temperature smearing). This may help, however, metals are 
> > difficult
> > to converge.
> >
> > regards
> >
> > Robert
> >
> > On 10 March 2014 PM 6:21:34 Jose Barquera wrote:
> >> Dear Wien2k users,
> >>
> >> I have calculated NMR chemical shifts for several crystals and I have
> >> not had any problem but in the case of graphite something is going
> >> wrong. The chemical shift it is not converging with the number of k
> >> points. The value of the chemical shift goes up and down and in some
> >> cases it just explode. For example: with 33 x 33 x 10 k points the
> >> values is 4896 ppm while with 26 x 26 x 8 k points the value is 44 ppm
> >> what it is closer to the expected value.
> >> I had used 120000 (72 x 72 x 22) k points and it still not converge.
> >> I had notice that depending in the number of k points some times it
> >> converge to a insulator configuration and sometimes to a metallic one.
> >> When it converge to an insulator configuration the chemical shift is
> >> closer to the experimental value.
> >> I am using PBE functional but I have also try PBEsol and TPSS without
> >> success.
> >> Any idea in what could be the problem?
> >> Thanks
> >>
> >> kind regards
> >> Jose
> >>
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> >
>
> -------------------------
> Joseph H. Ross Jr.
> Professor
> Department of Physics and Astronomy
> Texas A&M University
> 4242 TAMU
> College Station TX  77843-4242
> 979 845 3842 / 448 MPHY
> jhr...@tamu.edu / http://faculty.physics.tamu.edu/ross
> -------------------------
>
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--
==================================================
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493     Fax: +65. 64632536
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