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
--------------------------------------------------------------------------
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby, DENMARK
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+33 1 69 08 29 51 / +33 6 47 53 66 52 (mobile) (Fr)
+45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk)
email: [email protected] / [email protected]
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
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