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WARNING : Your setting of KPLANE_SLAB has been modified because QPI calculation requires the information of the full BZ. #142

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minkyu-p opened this issue Mar 6, 2024 · 0 comments

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@minkyu-p
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minkyu-p commented Mar 6, 2024

Dear developers,

I have encountered the following warning message

WARNING : Your setting of KPLANE_SLAB has been modified because QPI calculation requires the information of the full BZ.
The first modified vector in QPI:   1.0000  0.0000
The second modified vector in QPI:   0.0000  1.0000

while I run wt.x with

SlabArc_calc = T
SlabQPI_kplane_calc = F
...
KPLANE_SLAB
-0.1 -0.1
 0.7  0.0
 0.0  0.7

I tried several old versions of WT, and KPLANE_SLAB works as intended in WT v2.5.1.
In v2.6.0, v2.6.1, and v2.6.2, the vectors are not modified automatically, but the vectors seem to be multiplied by some factor. I guess bohr is used instead of angstrom somewhere in the code.

v2.7.0

arc_2 7 0

v.2.5.1

arc_2 5 1

v2.6.2 2pi/a with a in angstrom is multiplied when plotting high-symmetry point

arc_2 6 1

v2.6.2 2pi/a with a in bohr is multiplied when plotting high-symmetry point

arc_2 6 2

Anyway, how can I disable this automatic correction of KPLANE_SLAB vectors?

Thanks in advance.

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