New answers tagged pseudopotentials
1
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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: https://drive.google.com/file/d/...
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4
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Accepted
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 ...
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0
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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, ...
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