[Pw_forum] Inconsistency in local charge/moment analysis

[BARRETEAU Cyrille]

Dear all

I have recently been confronted to a rather unusual behaviour of QE (5.1)
I have been doing calculation for a system made of a Cobalt atom deposited on an Au(111) surface in "weak" contact with an Au tip ( small pyramid deposited on the same Au(111) surface).
The scf calculation converges with some reasonable difficulties and the magnetic moment on Co coming from the output of the scf calculation (i.e. integrated in a sphere) is around 2muB. Which is more or less what I expected.
output of pw.x
     atom:   49    charge:    7.5449    magn:    2.0117    constr:    0.0000

Then I performed a local analysis with projwfc and the results are really weird:

- The local moment (lowdin type) on Co is 3.2muB
- The total charge is 7.6 muB
- And more bizarre, when I integrate the local density of state I get a moment of around 2.4muB inconsistent with the 3.2muB

output of projwfc.x
     Atom #  49: total charge =   7.6089, s =  0.4824, p =  0.4545, d =  6.6719,
                 spin up      =   5.4025, s =  0.2681, p =  0.2367, d =  4.8977,
                 spin down    =   2.2064, s =  0.2143, p =  0.2179, d =  1.7743,
                 polarization =   3.1961, s =  0.0539, p =  0.0188, d =  3.1234,

It is the first time that I observe such type of behaviour... Any idea of what can go wrong?

Cyrille

ps: the spilling parameter is   0.0007
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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
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