Basic question about structure

Question on input files/tags, interpreting output, etc.

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KWH
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Basic question about structure

#1 Post by KWH » Thu Jan 19, 2023 10:34 pm

I have a very basic question. How is it these calculations can work without indicating which atom is which? I get that the POTCAR file indicates what atoms are present, but not how many and in which positions.

martin.schlipf
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Re: Basic question about structure

#2 Post by martin.schlipf » Fri Jan 20, 2023 6:36 am

The information about the crystal is contained in the POSCAR file.

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