Regarding the sequence of the elements

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maheshwarimeesa
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Regarding the sequence of the elements

#1 Post by maheshwarimeesa » Mon Jan 29, 2024 12:22 am

Hello everyone,

What happens if the sequence of the elements in the POSCAR and the POTCAR are not the same ?? I got the following message in the attachment when there sequence was reverse in POTCAR compared to POSCAR
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manuel_engel1
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Re: Regarding the sequence of the elements

#2 Post by manuel_engel1 » Mon Jan 29, 2024 9:55 am

As stated in the warning message, the POTCAR ordering takes precedence over the POSCAR ordering. In your case, the calculation is performed with the ordering "Au Cu". You can check this in the OUTCAR file.
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