JTH PAW atomic datasets for Cr and Cu

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ryne60
Posts: 19
Joined: Thu Dec 06, 2018 8:57 am

JTH PAW atomic datasets for Cr and Cu

Post by ryne60 » Wed Nov 11, 2020 2:55 pm

Hi All,

I found something strange with the LDA PAW datasets of Cr (https://www.abinit.org/ATOMICDATA/024-c ... PW-JTH.xml) and Cu (https://www.abinit.org/ATOMICDATA/029-c ... PW-JTH.xml), namely the all-electron (AE) partial wave of 4s in both cases do not have the correct number of radial nodes; it only has 2 nodes instead of 3. That means this supposed 4s PW behaves like a 3s. Could anyone tell me if this is a bug or intentional? If it's the latter, why?

Thanks!

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