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1 vote

Is there a way to add 4f-oribital information in Pseudopotential?

You can try the PP: Eu.pbe-spdfn-kjpaw_psl.1.0.0.UPF. I have used this one for Hubbard correction of Eu-4f orbitals a while back. I have uploaded it here:
sAimen94's user avatar
4 votes

Why am I getting a wrong lattice constant from these SIESTA calculations?

When optimizing the size of a cell using SIESTA and issues you encounter might indeed be related to the k-point grid density. The k-point grid density directly influences the accuracy of electronic ...
Elie H's user avatar
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0 votes

How to read UPF pseudopotential for ultrasoft pseudopotential simple in a fortran program

For now, the UPF standard is defined on Quantum ESPRESSO's website. Looks like the documentation is for an XML-like format, but it will be (or has already been, ...
elutionary's user avatar

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