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Calculating exchange coupling using Jx
Date: 2023/12/16 21:05
Name: YaoShunWei   <yao_sw@163.com>

Dear experts,

    When I calculate exchange coupling of itinerant ferromagnet using Jx, I get a wrong result. The calculated results show that Atom 1 and atom 6 is AFM, but atom 1 and atom 2, atom 2 and atom 6 is FM, respectively. It is obviously wrong. How should I resolve this problem.
    There are my input and out file.
   
Regards,
YaoShunWei



Num.Poles                  500
Num.Kgrid                  4 4 4
Num.ij.pairs                6      # NOTE: Number of ij pairs.
Bunch.ij.pairs              6        # default - 1
# NOTE: an Optional keyword to use when the memory consumption is too large at the default setting.
# Should be same to or smaller than Num.ij.pairs.
# The smaller Bunch.ij.pairs results in smaller memory consumption with larger calculation time.

<ijpairs.cellid
1 6 0 0 0
1 6 0 0 -1
1 6 0 0 1
1 6 0 -1 0
1 2 0 1 -1
6 2 0 1 -1
ijpairs.cellid>




    i    j    c1    c2    c3            J [meV]            J [mRy]  time_eig [s]  time_Jij [s]
-------------------------------------------------------------------------------------------------
    1    6    0    0    0    -5.948677707743    -0.437219751154        1.70362        1.91245
    1    6    0    0    -1    -5.946848190084    -0.437085284085        0.00000        1.89084
    1    6    0    0    1    0.528317585111    0.038830626644        0.00000        1.89853
    1    6    0    -1    0    0.072019899553    0.005293365031        0.00000        1.89007
    1    2    0    1    -1    6.975553610217    0.512693738586        0.00000        1.89562
    6    2    0    1    -1    2.677421032300    0.196786818011        0.00000        1.89465

e
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