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jx_config Date: 2023/04/28 21:31 Name: Imran Khan   <imranpknu@gmail.com> Dear All, I am new to openMX. I want to know how to generate system_jx.conf file for any system. Is there any keyword I have to use in the input.dat file? or some script to generate for a particular system. Thank you very much. Best, Imran Khan

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Re: jx_config ( No.1 ) Date: 2023/05/02 13:20 Name: Naoya Yamaguchi Hi, You can refer to https://www.openmx-square.org/openmx_man3.9/node123.html . Regards, Naoya Yamaguchi Re: jx_config ( No.2 ) Date: 2023/05/09 11:34 Name: Imran Khan   <imranpknu@gmail.com> Dear Naoya Yamaguchi, Thank you for your reply. I calculated the exchange interaction using Jx as well as TB2J codes after openmx calculations. But the value of first nearest J is 75.237 meV for Fe3GaTe2 monolayer system. However I am expecting around 24 meV. Am I doing some mistake or it is because of the double counting in the code? Thank you very much once again for your guidance. Best regards Dr. Imran ========================================================================================== exchange.out file ========================================================================================== Cell (Angstrom): 4.045  0.000  0.000 -2.022  3.503  0.000 0.000  0.000  20.000 ========================================================================================== Atoms: (Note: charge and magmoms only count the wannier functions.) Atom number      x        y        z    w_charge  w_magmom Te1            -0.0000    2.3353    1.5580    4.4847  -0.1009 Te2            -0.0000    2.3353    6.6070    4.4843  -0.1019 Fe1            4.0448    0.0000    2.8746    7.5061    2.4951 Fe2            4.0448    0.0000    5.2904    7.5066    2.4925 Fe3            -0.0000    2.3353    4.0825    7.6693    1.5181 Ga1            2.0224    1.1676    4.0825    1.8099  -0.2026 Total                                        33.4608    6.1004 ========================================================================================== Exchange:     i      j          R        J_iso(meV)          vector          distance(A) ----------------------------------------------------------------------------------------   Fe1  Fe2  (  0,  0,  0) 75.2370  ( 0.000,  0.000,  2.416)  2.416 J_iso: 75.2370 ----------------------------------------------------------------------------------------   Fe2  Fe1  (  0,  0,  0) 75.2370  ( 0.000,  0.000, -2.416)  2.416 J_iso: 75.2370 ----------------------------------------------------------------------------------------   Fe3  Fe1  ( -1,  1,  0) 26.9483  (-2.022,  1.168, -1.208)  2.629 J_iso: 26.9483 ----------------------------------------------------------------------------------------

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