J. George

icon indicating a website link jageo.github.io

icon company Federal Institute for Materials Research and Testing icon location Berlin, Germany icon location ❤️ Materials Informatics. Junior Group Leader @BAMresearch and Professor at University of Jena, Germany. Before: PostDoc at UCLouvain and PhD at RWTH Aachen

Results 333 comments of J. George

BUG: Smearing and number of frequency points sometimes leads to missing peaks in phonon DOS

@esoteric-ephemera also for your information - might be relevant for the task doc.

BUG: Smearing and number of frequency points sometimes leads to missing peaks in phonon DOS

Yeah. Good question. One could integrate the dos and check if too many states got lost? How is this handled in the electronic bandstructure workflows? It should also be an...

BUG: Smearing and number of frequency points sometimes leads to missing peaks in phonon DOS

@esoteric-ephemera I see! Yeah, maybe it's not too much of a problem in general but it is something to be aware of. We recently had a smaller dataset of a...

My confusion on different basis sets involved in one lobster computation.

These basis sets have been developed for the PBE_54 POTCARs.

My confusion on different basis sets involved in one lobster computation.

@hongyi-zhao For this, you need to check the LOBSTER manual or LOBSTER itself.

My confusion on different basis sets involved in one lobster computation.

If you are interested in running LOBSTER with newer POTCARs and want some more information on this and how the code here and in pymatgen works, please feel free to...

My confusion on different basis sets involved in one lobster computation.

As said, we support PBE_54 and only the standard POTCARs used in the LOBSTER input set in pymatgen. We can surely document this more clearly.

My confusion on different basis sets involved in one lobster computation.

You can check out the yaml files here: https://github.com/materialsproject/pymatgen/tree/master/pymatgen/io/lobster/lobster_basis

My confusion on different basis sets involved in one lobster computation.

I realized I haven't answered your 2nd question fully: - you really need to test - for semi-conductors, we have successfully used the smallest possible basis but this might not...

My confusion on different basis sets involved in one lobster computation.

Closing this as well