Re: [Wien] Which notation for the spin direction in hexagonal structure
3 index notation is used everywhere in Wien2k. On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin wrote: > Dear Xavier, > > It means it is not defined with respect to the primitive lattice vectors. > The lattice parameters given in case.struct file are sometimes for the > conventional unit cell. > > I appreciate if you can confirm. > > Thanks, > > Jianxin > > > From: Wien on behalf of Xavier > Rocquefelte > Reply-To: A Mailing list for WIEN2k users > > Date: Sunday, October 9, 2016 at 5:00 AM > To: "wien@zeus.theochem.tuwien.ac.at" > Subject: Re: [Wien] Which notation for the spin direction in hexagonal > structure > > Dear Colleague > > The notation is with three indices. > > It will be along the directions defined in your case.struct file. > > In other words, if you put 0 0 1, it will be along the c-axis of your > case.struct file. > > Best Regards > > Xavier > > > > Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : > > Dear Wien2k users > > I want to introduce the spin-orbit coupling in my calculation for a > hexagonal structure. > > Would you inform me which notation should we use to introduce the spin > direction : that of 3 indicesor that of 4 indices. > > NB: The spin direction for my case is the z direction > > Best regards > > -- > Mr: A.Reggad > Laboratoire de Génie Physique > Université Ibn Khaldoun - Tiaret > Algerie > > > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i_NNbcCJ2wUSLYH05Jc-dTmpuaLndiS9Y2iIKeFsh48&s=tR8Kxf1Maotq7iC6TZi0Zt3MSvHhp1ZI01jPGWswo88&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFAw&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i_NNbcCJ2wUSLYH05Jc-dTmpuaLndiS9Y2iIKeFsh48&s=Tm1xogQJ28p7SUw_xURCrt8rkqFvZC2VnzRoCvW-P-g&e=> > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A ___ 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] Which notation for the spin direction in hexagonal structure
Dear Xavier, It means it is not defined with respect to the primitive lattice vectors. The lattice parameters given in case.struct file are sometimes for the conventional unit cell. I appreciate if you can confirm. Thanks, Jianxin From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Xavier Rocquefelte mailto:xavier.rocquefe...@univ-rennes1.fr>> Reply-To: A Mailing list for WIEN2k users mailto:Wien@zeus.theochem.tuwien.ac.at>> Date: Sunday, October 9, 2016 at 5:00 AM To: "wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>" mailto:Wien@zeus.theochem.tuwien.ac.at>> Subject: Re: [Wien] Which notation for the spin direction in hexagonal structure Dear Colleague The notation is with three indices. It will be along the directions defined in your case.struct file. In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file. Best Regards Xavier Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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
Re: [Wien] Which notation for the spin direction in hexagonal structure
Hello again I have resolved the problem. Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't improve the gap for my compound. My question is: Which quantities are influenced by the spin-orbit coupling? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Which notation for the spin direction in hexagonal structure
Thanks Dr Xavier for your quick reply After typing the command : initso_lapw I got this error algerien1970@linux-1h0d:~/Bureau/NiS> initso_lapw The file NiS.in2c has been generated automatically >Please select the direction of the moment ( h k l ) (For R-lattice in R coordinates)(default 0 0 1): 001 atom 1 is Ni1 atom 2 is Ni2 atom 3 is S 1 Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without blanks) for which you would NOT like to add SO interaction (default none, just press "enter" ): For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c). >Please enter EMAX(default 5.0 Ryd): The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen, therefore the default is set to NONE >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: Aucun fichier ou dossier de ce type Check the generated NiS.inso file (RLOs,...) Check the generated NiS.in1 file (Emax at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/algerien1970/Bureau/NiS/NiS.inso Image PCRoutineLine Source symmetso 0044269A Unknown Unknown Unknown symmetso 00440297 Unknown Unknown Unknown symmetso 00403174 MAIN__ 68 symmetso.f symmetso 00402B06 Unknown Unknown Unknown libc.so.6 2B6AAA165B05 Unknown Unknown Unknown symmetso 004029F9 Unknown Unknown Unknown 0.000u 0.003s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/algerien1970/soft/wien2k/symmetso symmetso.def failed A new structure for SO calculations has been created (_so). If you commit it will create new NiS.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations) NOTE: Files for -orb (NiS.indm(c),inorb,dmatup/dn) must be adapted manually Do you want to use the new structure for SO calculations ? (y/N) How to solve this problem I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Which notation for the spin direction in hexagonal structure
Dear Colleague The notation is with three indices. It will be along the directions defined in your case.struct file. In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file. Best Regards Xavier Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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