Re: [Wien] GaP NMR chemical shift question
Hi, the two searings are not related. The metal option should only be used when you have a real metal. GaP is semiconductor. regards Robert On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote: > Hi, Robert > > Thank you for your suggestion. I did use TETRA for GaP chemical > shift calculation. The TEMP Fermi method in case.in2 does improve the > result much better. However, we found that different values of TEMP > with the same kbT size give different chemical shielding. Should we > use the same value of TEMP in case.in2 as in metal option? If not, do > you have any recommendation? > > 2014-04-21 1:29 GMT-05:00 Robert Laskowski : > > Hi, > > > > the metal option works only with TEMP Fermi method in in2. Maybe you have > > TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong > > shielding. > > > > regards > > > > Robert > > > > > > > > On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote: > >> 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(11 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. > >> > >> > > -- > > == > > 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 > > = > > > > > > > > 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 > > > > -- == 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 = 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
Re: [Wien] GaP NMR chemical shift question
Hi, Robert Thank you for your suggestion. I did use TETRA for GaP chemical shift calculation. The TEMP Fermi method in case.in2 does improve the result much better. However, we found that different values of TEMP with the same kbT size give different chemical shielding. Should we use the same value of TEMP in case.in2 as in metal option? If not, do you have any recommendation? 2014-04-21 1:29 GMT-05:00 Robert Laskowski : > Hi, > > the metal option works only with TEMP Fermi method in in2. Maybe you have > TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong > shielding. > > regards > > Robert > > > > On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote: >> 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(11 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. >> >> > -- > == > 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 > = > > > > 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 / 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
Re: [Wien] a quick question about MKL
Use LP64 [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08707.html] On 4/28/2014 7:54 PM, Bing Zhou wrote: Dear all, I downloaded the latest version of WIEN2k, and the HPC system admistrator is compiling it for me, he asked me a question about MKL as " which version of MKL is it better to build against, ILP64 or LP64? ", which I do not understand at all, could you please help me out? Thank you in advance! Bing ___ 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] a quick question about MKL
Dear all, I downloaded the latest version of WIEN2k, and the HPC system admistrator is compiling it for me, he asked me a question about MKL as " which version of MKL is it better to build against, ILP64 or LP64? ", which I do not understand at all, could you please help me out? Thank you in advance! Bing ___ 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
