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I tried to generate a perovskite structure with VESTA, and the following are my settings:

enter image description here

enter image description here

The generated structure seems to be correct. However, when I tried to export it as POSCAR I got the following:

New structure
1.0
        5.0000000000         0.0000000000         0.0000000000
        0.0000000000         5.0000000000         0.0000000000
        0.0000000000         0.0000000000         5.0000000000
   Cs   Cl   Pb
    1    9    1
Direct
     0.000000000         0.000000000         0.000000000
     0.500000000         0.500000000         0.000000000
     0.000000000         0.500000000         0.500000000
     0.500000000         0.000000000         0.500000000
     0.500000000         0.000000000         0.500000000
     0.500000000         0.500000000         0.000000000
     0.000000000         0.500000000         0.500000000
     0.000000000         0.500000000         0.500000000
     0.500000000         0.000000000         0.500000000
     0.500000000         0.500000000         0.000000000
     0.500000000         0.500000000         0.500000000

Seems that each Cl atom is counted thrice. Why did that happen and how should I fix it?

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1 Answer 1

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When you input the coordinates into VESTA, they should be the symmetrically distinct basis atoms. If you hit "Apply" after inputting only the first Cl atom, you can see that the other two Cl atoms you input are automatically generated based on the inputted FCC space group. Because you are inputting the same atoms/positions three times in this case, you are getting repeat Cl positions in the POSCAR file.

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    $\begingroup$ Thanks! I forgot about the symmetry! I used monoclinic symmetry afterwards and got the correct result in the end. $\endgroup$
    – 蕭力諶
    May 31, 2023 at 22:34

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