Re: [Wien] GaP NMR chemical shift question
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
[Wien] Output Coulomb potential
Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the result. But I'm confused with the component of coulomb potential, is the contribution of core electron also counted in or just the valence electrons are calculated? Thank you for your attention to this matter. Best regards Liu ___ 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] Output Coulomb potential
FYI, from slide 12 of http://indico.cern.ch/event/30902/session/19/contribution/95/material/slides/1.pdf : The coulomb potential Vc is a central quantity in any theoretical calculation (part of the Hamiltonian) and is obtained from all charges rho (electronic + nuclear) in the system. On 4/21/2014 8:11 AM, huimei liu wrote: Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the result. But I'm confused with the component of coulomb potential, is the contribution of core electron also counted in or just the valence electrons are calculated? Thank you for your attention to this matter. Best regards Liu ___ 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] Error in Parallel LAPW2
You should check for ghoststate: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html You can try adjusting RMT or energy parameters: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html http://www.wien2k.at/reg_user/faq/qtlb.html If starting density is bad, sometimes adjust iqtlsave: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09836.html On 4/20/2014 11:02 AM, Saleem Ayaz wrote: Dear users During SCF calculation of La2CrCoO6 I got the error Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 How to deal with this? Help me please. ___ 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] Output Coulomb potential
It is the coulomb potential due to ALL charges in your system. This means the TOTAL electron density + nuclear charges. Am 21.04.2014 16:11, schrieb huimei liu: Dear staff: The purpose of my calculations is to get quantity coulomb potential of a certain system and I've already get the result. But I'm confused with the component of coulomb potential, is the contribution of core electron also counted in or just the valence electrons are calculated? Thank you for your attention to this matter. Best regards Liu ___ 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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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
