Hi, I have a further question on the metal option and temperature broadening in case.in2. As I follow from the discussion, we have to specify TEMP in case.in2 and kbT option for metallic system. I think I have a little confusion about this two settings. Is the physical meaning and unit (in Ry) of kbT option the same as TEMP in case.in2? Why can I not specify only one of this if so?
2014-03-19 19:47 GMT-05:00 Robert Laskowski <rol...@ihpc.a-star.edu.sg>: > 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 >> >> >> >> _______________________________________________ >> >> 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 >> > >> >> ------------------------- >> 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 >> ------------------------- >> >> _______________________________________________ >> 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 > ================================================= > > IHPC Values :: Impact :: Honesty :: Performance :: Co-operation > This email is confidential and may be privileged. If you are not the intended > recipient, please delete it and notify us immediately. Please do not copy or > use it for any purpose, or disclose its contents to any other person. Thank > you. > _______________________________________________ > 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 -- Jing-Han Chen Graduate Student Department of Physics Texas A&M University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu <jhc...@tamu.edu> / http://people.physics.tamu.edu/jhchen/ _______________________________________________ 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
