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AHC #133

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Linton12 opened this issue Jan 17, 2024 · 0 comments
Open

AHC #133

Linton12 opened this issue Jan 17, 2024 · 0 comments

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@Linton12
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The position of the Weyl points I got is shared here.My question how to set KCUBE for a hexagonal unit cell to calculate Anomalous Hall conductance(AHC), I also kept all my input of wt.in same for all 4 calculations .What should be acceptable value of AHC pick when there is no experiment in this compound ,
I have the Fermi arc and Berry curvature calculation where I can see 4 numbers of Weyl points .My compound is a magnetic compound so it is expected to get 4 numbers of Weyl points when the TRS is broken .So the number of The Weyl points Fermi arcs are as expected as our DFT result and analysis .
So kindly give me a quick reply on how to solve the AHC calculation using the KCUBE_BLUCK setting .I will be grateful to you .Thanks in anticipation .

KCUBE_BULK
-0.5 -0.5 -0.5 ! Original point for 3D k plane
1.0 0.00 0.00 ! The first vector to define a 3d k space plane
0.00 1.0 0.00 ! The second vector to define 3d k space plan
0.00 0.00 1.0
for this value I got AHC pick at the Energy level of the Weyl points -10^5 order
2)

KCUBE_BULK
-0.2 -0.2 -0.2 ! Original point for 3D k plane
0.4 0.00 0.00 ! The first vector to define a 3d k space plane
0.00 0.4 0.00 ! The second vector to define 3d k space plan
0.00 0.00 0.4
AHC pick =-700 S/cm
3)
KCUBE_BULK
-0.1 -0.1 -0.1 ! Original point for 3D k plane
0.2 0.00 0.00 ! The first vector to define a 3d k space plane
0.00 0.2 0.00 ! The second vector to define 3d k space plan
0.00 0.00 0.2
AHC pick = -80S/cm
4)
KCUBE_BULK
-0.08 -0.08 -0.08 ! Original point for 3D k plane
0.16 0.00 0.00 ! The first vector to define a 3d k space plane
0.00 0.16 0.00 ! The second vector to define 3d k space plan
0.00 0.00 0.16
AHC pick =-20 S/cm

kx ky kz gap E k1 k2 k3

0.00001053    0.00001440    0.06248352    0.00000000    0.04209352    0.00000783    0.00000536    0.08018377

-0.00000627 0.00000508 0.06233652 0.00000000 0.04208324 -0.00000467 0.00000561 0.07999513
0.00001188 0.00000667 -0.06231688 0.00000000 0.04207964 0.00000884 -0.00000013 -0.07996992
0.00001570 0.00000631 -0.06243751 0.00000000 0.04208515 0.00001168 -0.00000178 -0.08012472

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