JTH PAW atomic datasets for Cr and Cu
Posted: 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!
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!