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 following(110000 k points)
==> default option <== :NMRTOT001 ATOM: Ga 1 NMR(total/ppm) Sigma-ISO = 1353.09 Sigma_xx = 1353.09 Sigma_yy = 1353.09 Sigma_zz = 1353.09 :NMRASY001 ATOM: Ga 1 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 :NMRTOT002 ATOM: P 2 NMR(total/ppm) Sigma-ISO = 377.85 Sigma_xx = 377.85 Sigma_yy = 377.85 Sigma_zz = 377.85 :NMRASY002 ATOM: P 2 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 ==> metal option <== :NMRTOT001 ATOM: Ga 1 NMR(total/ppm) Sigma-ISO = 2704.12 Sigma_xx = 2704.12 Sigma_yy = 2704.12 Sigma_zz = 2704.12 :NMRASY001 ATOM: Ga 1 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 :NMRTOT002 ATOM: P 2 NMR(total/ppm) Sigma-ISO = 1082.72 Sigma_xx = 1082.72 Sigma_yy = 1082.72 Sigma_zz = 1082.72 :NMRASY002 ATOM: P 2 NMR(total/ppm) ANISO (delta-sigma) = 0.00 ASYM (eta) = 0.000 SPAN = 0.00 SKEW = 1.000 The difference is more than 1000ppm for Ga atom. We do this test since we want to understand how metal option works and the proper usage/parameters. Any suggestion and comment are appreciated. -- 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
