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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
v.2.5.1
v2.6.2 2pi/a with a in angstrom is multiplied when plotting high-symmetry point
v2.6.2 2pi/a with a in bohr is multiplied when plotting high-symmetry point
Anyway, how can I disable this automatic correction of KPLANE_SLAB vectors?
Thanks in advance.
The text was updated successfully, but these errors were encountered:
Dear developers,
I have encountered the following warning message
while I run
wt.x
withI 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
v.2.5.1
v2.6.2 2pi/a with a in angstrom is multiplied when plotting high-symmetry point
v2.6.2 2pi/a with a in bohr is multiplied when plotting high-symmetry point
Anyway, how can I disable this automatic correction of
KPLANE_SLAB
vectors?Thanks in advance.
The text was updated successfully, but these errors were encountered: