Error Running AIM Utility (valence electron mismatch while using .FC file from website)

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pk4
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Joined: Wed Mar 25, 2020 10:45 pm

Error Running AIM Utility (valence electron mismatch while using .FC file from website)

Post by pk4 » Wed Mar 25, 2020 11:11 pm

I was trying to do a Bader analysis on several simple crystals. I am using the electron density obtained from a ground state calculation using PBE. For the Bader analysis I used the core density found in the Abinit page: https://www.abinit.org/downloads/core_electron. Unfortunately, when I run AIM for some of my systems, I obtain the following error:

error: your core charge 18.001785284686967 does not correspond to the correct number
of valence electrons 15.000000000000000 and the nuclear charge 25.000000000000000
You have probably used a pseudopotential which has more valence electrons than the
original FHI ones. ACTION: make a .fc file with the correct core charge

I checked my output file for my ground state calculation and it does indeed use 15 valence electrons and a nuclear charge of 25.

What steps can I take to generate a file with the correct core charge?

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