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Wrong atomic site multiplicity #64

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Romaker opened this issue Feb 29, 2024 · 2 comments
Closed

Wrong atomic site multiplicity #64

Romaker opened this issue Feb 29, 2024 · 2 comments

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@Romaker
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Romaker commented Feb 29, 2024

Well, the problem is simple, supercell defines a 48f (x, 1/8 1/8) site as 96g (x, y, y). The space group is 227 (Fd-3m, O2).
Screenshot of VESTA and Supercell is attached. Supercell version - 2.1 (the latest at the moment).
Example

@orex
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orex commented Feb 29, 2024

Well, solution should be also simple. Excerpt from tutorial (https://orex.github.io/supercell/docs/tutorial/) "Supercell program good practices":

  1. If you think, that VESTA read file properly, convert the structure to P1 (conventional cell) and use it as input for supercell.
  2. If 1 is wrong, please attach to the issue both files. If good, check the input file group. Probably the spacegroup record is incorrect or uncompleted.

@orex
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orex commented Mar 16, 2024

The issue is closed due to inactivity.

@orex orex closed this as completed Mar 16, 2024
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