[Wannier] Asymmetric value of AHC

[박민규]

Dear all,

While I tried to follow example18 of Wannier90 v3.1 with QuantumEspresso v6.5, I found asymmetric value between AHC_x and AHC_y.
The result is following.

   * Anomalous Hall conductivity

 Interpolation grid: 25 25 25

 Fermi energy (ev):   12.6438

 AHC (S/cm)       x          y          z
 ==========    -0.0003    -0.0063   552.3105

Or if I increase grid,

   * Anomalous Hall conductivity

 Interpolation grid: 50 50 50

 Fermi energy (ev):   12.6438

 AHC (S/cm)       x          y          z
 ==========    -2.3241     0.0155   648.0428

According to the solution_booklet, AHC_x and AHC_y in this case should be zero unless we turn on adaptive refinement grid. If we turn it on, they should agree at least its absolute value.
As you see, my result does not have such restriction on AHC_x and AHC_y.

Is this because of numerical error? or something has changed since the example was written?

Best regards,

P.S. If I do the same calculation with Wannier90 v3.0 then the result looks like this.

   * Anomalous Hall conductivity

 Interpolation grid: 25 25 25

 Fermi energy (ev):   12.6438

 AHC (S/cm)       x          y          z
 ==========    -0.9038    -0.9338   497.5371


   * Anomalous Hall conductivity

 Interpolation grid: 50 50 50

 Fermi energy (ev):   12.6438

 AHC (S/cm)       x          y          z
 ==========   -45.7805   -44.3405  1049.8894

So the value itself changes depending on which version I use.

============================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
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