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I keep getting this error with Siesta every time I do a calculation,

Program aborted. Backtrace:
Semicore shell(s) with -1 electrons included in the valence for
Al
Semicore shell(s) with  1 electrons included in the valence for
As
Al                   must be in PAO.Basis (it has semicore states)

I'm pretty sure I'm including them properly, I have a structure with Al As and C, the C works fine, but I'm unsure why the others aren't working well.

I've tried using B instead of Al and I get the same error.

Pseudopotentials are the ones from here

https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-gga-abinit.html

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    $\begingroup$ Can you share your full input file. It might be that you have defined the same thing twice in two different ways. It might be useful to check this thread : $\endgroup$
    – Elie H
    Dec 21, 2021 at 14:45
  • $\begingroup$ Lots of views for a non-HNQ! $\endgroup$ Sep 7 at 13:17

2 Answers 2

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Before I try and answer your specific query, the first thing I would do is to get my Pseudopotentials from :

http://nninc.cnf.cornell.edu/

The Pseudos here are utilized a bit more and better tested. It is also what SIESTA developers recommend here :

https://departments.icmab.es/leem/siesta/Pseudopotentials/index.html

Testing out your Pseudos should be an important step. Of course let's try and make the calculations work first !

Now, for your specific question, it would help if you could share your input (.fdf) file if possible since I think what is happening is that a Pseudo is either not well defined or that there is contradictory information in the basis set versus the Pseudos. Here is a thread of a similar issue in the SIESTA mail archive : https://www.mail-archive.com/siesta-l@uam.es/msg03437.html

I could elaborate the answer with a bit more information on your part.

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http://nninc.cnf.cornell.edu/ This URL has expired. https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-gga-abinit.html. Some of the pseudopotentials of this URL are really inaccurate, you might try this. https://www.simuneatomistics.com/siesta-pro/siesta-pseudos-and-basis-database/. On the other hand you need to put these into the fdf file. enter image description here

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    $\begingroup$ As it’s currently written, your answer is unclear. Please edit to add additional details that will help others understand how this addresses the question asked. You can find more information on how to write good answers in the help center. $\endgroup$
    – Community Bot
    Sep 7 at 13:15
  • $\begingroup$ Could you elaborate on this a bit more? Its not clear to me how this addresses the OP's question. $\endgroup$
    – Tyberius
    Sep 12 at 17:10

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