Re: [Wien] Jeff=1/2 and 3/2 states using case.cf files
Thanks for the explanations. However, according to my tests and the UG 8.19.2, it seems such format is deprecated since the qtl version of Wien2k07. Indeed, the qtlmain.f file does not accept the stars. In such a way, it seems the summation is done over all states. W. Le 6/02/19 à 15:41, Peter Blaha a écrit : I'm not the full expert in relativistic qtl, but to my understanding the * indicates the end of a summation. Consider the p-states, splitted into 1/2 and 3/2: The cf file looks like: (SRC_templates) -.81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0. 0. 0. *0. 0. -.57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. .57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0. *0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. There are 6 lines, and obviously, p-1/2 is obtained by summation over the first 2 lines, p-3/2 over the following 4 lines. Another example is the case.cf_f_mm2 example, where the f-states are splitted/summed according to mm2 Symmetry and the * indicate the summations. If you don't want any summation, just start each line with a *. On 1/30/19 1:59 AM, William Lafargue-dit-Hauret wrote: Dear Wien2k users, I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More specifically, I would like to evidence them into bandstructure and/or DOS. I found in the mailing-list the following messages, posted 5 years ago : https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09761.html which mentionned that it is possible to specify (explicitly) the splitting into case.cfXX files (XX being the atom with qsplit = 6 into the case.inq file). I need your help to know whether I have written it in a proper way. For example, let's consider the state |1/2,1/2> = [ 2i/sqrt(6) Y_2^-1 ] + [ i/sqrt(6) (Y_2^-2 - Y_2^2) ]. The first and second terms are associated to spin down and up, respectively. In such a case, I would describe this state as : => 0. 1/sqrt(6) 0. 0. 0. 0. 0. 0. 0. -1/sqrt(6) 0. 0. 0. 2/sqrt(6) 0. 0. 0. 0. 0. 0. Moreover, some * marks are present into the example files. The comment file, located in the SRC_qtl directory, mentions that they "have meaning when SUMA is in line 1 case.inq". But such line seems to be deprecated, isn't it ? Thank you for your help. Cheers, William ___ 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
Re: [Wien] Jeff=1/2 and 3/2 states using case.cf files
I'm not the full expert in relativistic qtl, but to my understanding the * indicates the end of a summation. Consider the p-states, splitted into 1/2 and 3/2: The cf file looks like: (SRC_templates) -.81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0. 0. 0. *0. 0. -.57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. .57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. .81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0. *0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. There are 6 lines, and obviously, p-1/2 is obtained by summation over the first 2 lines, p-3/2 over the following 4 lines. Another example is the case.cf_f_mm2 example, where the f-states are splitted/summed according to mm2 Symmetry and the * indicate the summations. If you don't want any summation, just start each line with a *. On 1/30/19 1:59 AM, William Lafargue-dit-Hauret wrote: Dear Wien2k users, I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More specifically, I would like to evidence them into bandstructure and/or DOS. I found in the mailing-list the following messages, posted 5 years ago : https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09761.html which mentionned that it is possible to specify (explicitly) the splitting into case.cfXX files (XX being the atom with qsplit = 6 into the case.inq file). I need your help to know whether I have written it in a proper way. For example, let's consider the state |1/2,1/2> = [ 2i/sqrt(6) Y_2^-1 ] + [ i/sqrt(6) (Y_2^-2 - Y_2^2) ]. The first and second terms are associated to spin down and up, respectively. In such a case, I would describe this state as : => 0. 1/sqrt(6) 0. 0. 0. 0. 0. 0. 0. -1/sqrt(6) 0. 0. 0. 2/sqrt(6) 0. 0. 0. 0. 0. 0. Moreover, some * marks are present into the example files. The comment file, located in the SRC_qtl directory, mentions that they "have meaning when SUMA is in line 1 case.inq". But such line seems to be deprecated, isn't it ? Thank you for your help. Cheers, William ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Jeff=1/2 and 3/2 states using case.cf files
Dear Wien2k users, I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More specifically, I would like to evidence them into bandstructure and/or DOS. I found in the mailing-list the following messages, posted 5 years ago : https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09761.html which mentionned that it is possible to specify (explicitly) the splitting into case.cfXX files (XX being the atom with qsplit = 6 into the case.inq file). I need your help to know whether I have written it in a proper way. For example, let's consider the state |1/2,1/2> = [ 2i/sqrt(6) Y_2^-1 ] + [ i/sqrt(6) (Y_2^-2 - Y_2^2) ]. The first and second terms are associated to spin down and up, respectively. In such a case, I would describe this state as : => 0. 1/sqrt(6) 0. 0. 0. 0. 0. 0. 0. -1/sqrt(6) 0. 0. 0. 2/sqrt(6) 0. 0. 0. 0. 0. 0. Moreover, some * marks are present into the example files. The comment file, located in the SRC_qtl directory, mentions that they "have meaning when SUMA is in line 1 case.inq". But such line seems to be deprecated, isn't it ? Thank you for your help. Cheers, William ___ 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
