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
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