[QE-users] Thin films, negative charge density

[Marios Georgiou]

Hello,

I am trying to calculate the magnetic moments of a Mn3Ge monolayer.
The input file is attached.
The scf calculation converges (I used 384 cores for it, and it took more than 20 hours),
but I have a negative charge density which is much larger in the spin down channel.
I am also attaching the negative charge density wrt iteration number.

Note that using a 14x14 or 10x10 kpoint grid results in practically the same negative charge density
(however the individual moments of the Mn atoms are slightly different).

I would like to ask whether this negative charge density is expected (especially their difference in the two spin sectors),
or modifications of my input file are needed.

Many thanks,


Marios Georgiou
School of Physics and Astronomy
The University of Leeds


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