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Wrong note on the *.xyz input format on Wiki #218

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mondracek opened this issue Oct 25, 2023 · 2 comments
Open

Wrong note on the *.xyz input format on Wiki #218

mondracek opened this issue Oct 25, 2023 · 2 comments

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@mondracek
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Our Wiki says about the *.xyz input: "Don't forget to clear the 2nd line of the xyz format !! " [with the exclamation marks!] but as far as I know, this is no more true after we have improved the functions for reading the geometry. It is even possible to specify lattice vectors in the comment line and in any case, the loadXYZ relies on the presence of the comment on the second line.

@ondrejkrejci
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Hi @mondracek. I removed that sentence.
Is the bas format still possible? I am speaking mainly about this:

if i >= N:

I have also added a note about the POSCAR and CONTCAR option.

@ondrejkrejci
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@mondracek - I think that this could be closed, but please look at the question above.

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