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giovannipizzi / seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
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Problem creating primitive cell #96

Closed syeomvols closed 2 years ago

syeomvols commented 2 years ago

Hi,

I'm using seekpath python library 2.0.1, and I found the following error occurs for this attached specific geometry file.

ValueError: Problem creating primitive cell, I found the following group of atoms with len != 2: (2, 6, 12, 16), (3, 7, 13, 17), (4, 8, 14, 18), (5, 9, 15, 19)

I found the structure can be normalized or primitivized using spglib 1.16.3.

I also checked this geometry doesn't work in https://www.materialscloud.org/work/tools/seekpath

Thank you.

PdSe1.23Te0.77.vasp.txt

syeomvols commented 2 years ago

I found there were overlapped atoms in the geometry file. Closing this issue.