Re: [Wien] Components of spin momentum in crystal coordinate system
Yes, couple.f is part of lapwdm and it does as mentioned in the notes. First of all, you may want to increase iprx to 2 in lapwdm.f and recompile. You may then get the desired printout). Then these matrices are used in xoper.f together with the corresponding input option. Regards On 2/19/20 5:07 PM, Артем Тарасов wrote: Dear Wien2K users, In [Novak, 2006] I have found information about subroutine couplx. In according to it: “Subroutine couplx now calculate matrices of all components of spin and orbital momentum in crystal coordinate system (sx, sy, sz, lx, ly, lz) and in coordinate system where quantization axis is to the magnetization (sξ, sη, sζ, lξ, lη, lζ ).” I suggest that this subroutine may be a part of lapwdm, but I cannot find this data in the .outputdm file. Could anyone help me with using this function? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ 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] Components of spin momentum in crystal coordinate system
Dear Wien2K users, In [Novak, 2006] I have found information about subroutine couplx. In according to it: “Subroutine couplx now calculate matrices of all components of spin and orbital momentum in crystal coordinate system (sx, sy, sz, lx, ly, lz) and in coordinate system where quantization axis is to the magnetization (sξ, sη, sζ, lξ, lη, lζ ).” I suggest that this subroutine may be a part of lapwdm, but I cannot find this data in the .outputdm file. Could anyone help me with using this function? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ 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] Elastic_1.0 issue in a particular distorted structure
Dear Experts, Greetings!!! [Wien2k_19.1 with intel 2015 parallel version] [I will share original structure file/directory on your personal email]. Before writing here I have asked developer of the code and remained unanswered. # I have tried Elastic_1.0 from" from Unsupported software goodies for few compounds and worked fine. But for a particular distorted case (in ABX4 type structure) P4 10 P2/m RELA 13.076905 12.925727 7.294343 90.00 90.00 90.369523 I am not able to fix the error. During initialisation the system information disappears and I get below corrupted structure file: Dst11_04 P LATTICE,NONEQUIV.ATOMS: 4 MODE OF CALC=RELA unit= 13.076905 12.925727 7.294343 89.988541 90.74 90.369523 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0 1 0 0. 0 0 1 0. 4 I will supply full directory/details to only those who want to help me out. Regards Bhamu ___ 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
