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fixed spin orientation
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Thanks to Thomas Frederiksen for noticing my mistake.

Signed-off-by: Nick Papior <[email protected]>
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zerothi committed Apr 22, 2024
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3 changes: 2 additions & 1 deletion src/sisl/io/vasp/chg.py
Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,8 @@ def read_grid(self, index=0, dtype=np.float64, **kwargs) -> Grid:
For spin-polarized calculations, 0 and 1 refer to the charge (spin-up plus spin-down) and
magnetitization (spin-up minus spin-down), respectively.
For non-collinear calculations, 0 refers to the charge while 1, 2 and 3 to
the magnetization in the :math:`\sigma_x`, :math:`\sigma_y`, and :math:`\sigma_z` directions, respectively.
the magnetization in the :math:`\sigma_1`, :math:`\sigma_2`, and :math:`\sigma_3` directions, respectively.
The directions are related via the VASP input option ``SAXIS``.
TOTAL, x, y, z charge density with the Cartesian directions equal to the charge
magnetization.
For array-like they refer to the fractional contributions for each corresponding index.
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