[QE-users] Magnetization in isolated Zr (PAW)

[Sandip Haldar]

Dear All,
Can you please help me with the following.

I am running a calculation for an isolated Zr atom using PAW (PBE)
pseudopotential. I am using ibrav =0 and a single atom in the (large) box.

I am getting the energy value right for the isolated Zr atom (-306.75797197
Ry), but a magnetization of 4.00 Bohr mag/cell [nspin=2,
starting_magnetization(1)=1.0]. The magnetization is expected to be 2.00.

With [nspin=2,    starting_magnetization(1)=0.5], I get the same.

https://lists.quantum-espresso.org/pipermail/users/2015-October/033514.html

I can provide the input file if that helps.

Have a wonderful day!

Regards,
Dr Sandip Haldar
Faculty, SMS, IIT Goa

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