[Wien] new version of WIEN2k with update NMR code

[Bing Zhou]

Dear all,
I would calculate NMR CSA for my minerals, but it is said the original version may not give accurate CSA results, so I downloaded the latest version of WIEN2k on the WIEN2k webpage and have it compiled. However, the technician found the new VERSION string is still Wien2k/13 (not WIEN2k/14) and both WIEN2k tar files have exactly same size (28860K), so he is wondering if the latest version and the previous one are exactly the same.
Any comments, suggestions are highly appreciated!
Best wishes,
Bing

--------------------------------------------
On Mon, 3/10/14, Robert Laskowski <rolask at ihpc.a-star.edu.sg> wrote:

 Subject: Re: [Wien] Graphite NMR chemical shifts
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Received: Monday, March 10, 2014, 10:07 AM
 
 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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 -- 
 ==================================================
 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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