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 <rol...@ihpc.a-star.edu.sg> wrote: Subject: Re: [Wien] Graphite NMR chemical shifts To: "A Mailing list for WIEN2k users" <wien@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 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ================================================== 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 ================================================= _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html