Queries about input and output files, running specific calculations, etc.
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montywang
- Newbie
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- Joined: Wed May 26, 2010 5:34 am
#1
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by montywang » Fri Oct 08, 2010 1:21 am
Dear users:
Recently i am faced with actinide. in some papers, for instance, Pu 6s, 6p are treated as valence electrons. can 5d electrons be included as valence electrons by rebuilding the pseudopotential and how? if so, can the U parameter in LDA+U be specified for d and f orbitals, respectively?
another question. what is the core charge calculation in VASP based on? Are there some articles about this?
thank you in advance
Last edited by
montywang on Fri Oct 08, 2010 1:21 am, edited 1 time in total.
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support_vasp
- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
#2
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by support_vasp » Wed Sep 11, 2024 2:30 pm
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP