How do I make the POTCAR file for interface in VASP?

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Rémi Pasquier

Normally, each POTCAR block should end with a "End of Dataset" string

In your combined POTCAR, this is not the case for the first Ag, so the code can't properly read it. You might have made a mistake during the copy and paste procedure.

Xing Feng

cat POTCAR1 POTCAR2 POTCAR3 >> POTCAR

Zihan Yan

Hi Kimia,

VASPKIT can help you generate POTCAR files very easily, all you need to do is to specify the pseudopotentials and elements.

eg. qvasp -pbe Ag Pt

Article VASPKIT: A user-friendly interface facilitating high-through...

Best,

Zihan

Pranoy Ray

What does the "atomic pseudo charge-density" in the POTCAR file stand for?

Diego R. Tramontina

Crystalographic catalogs. Maybe NIST could help you