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Dear all<br>
<br>
I have recently been confronted to a rather unusual behaviour of QE (5.1)<br>
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).<br>
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.<br>
output of pw.x<br>
atom: 49 charge: 7.5449 magn: 2.0117 constr: 0.0000<br>
<br>
Then I performed a local analysis with projwfc and the results are really weird:<br>
<br>
- The local moment (lowdin type) on Co is 3.2muB<br>
- The total charge is 7.6 muB<br>
- And more bizarre, when I integrate the local density of state I get a moment of around 2.4muB inconsistent with the 3.2muB<br>
<br>
output of projwfc.x<br>
Atom # 49: total charge = 7.6089, s = 0.4824, p = 0.4545, d = 6.6719, <br>
spin up = 5.4025, s = 0.2681, p = 0.2367, d = 4.8977, <br>
spin down = 2.2064, s = 0.2143, p = 0.2179, d = 1.7743, <br>
polarization = 3.1961, s = 0.0539, p = 0.0188, d = 3.1234, <br>
<br>
It is the first time that I observe such type of behaviour... Any idea of what can go wrong?<br>
<br>
Cyrille<br>
<br>
ps: the spilling parameter is 0.0007<br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><span style="background-color:white; font-family:Times New Roman"><font color="black"><span dir="ltr" style="font-size:10pt"><span style="font-size:16px"></span></span></font></span><font face="Times New Roman"><b>Cyrille
Barreteau</b><br>
CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
<font face="Times New Roman">DTU Nanotech<br>
Ørsteds Plads, building 345E<br>
DK-2800 Kgs. Lyngby, DENMARK</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 29 51 /</font></font></font><font face="Times New Roman">
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 6 47 53 66 52 (mobile) (Fr)</font></font></font>
<br>
</font></font></font><font face="Times New Roman">+45 45 25 63 12<font face="Times New Roman"><font face="Times New Roman">/ +45 28 72 55 18
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(Dk)<br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr /</font><font face="Times New Roman"> cyrbar@nanotech.dtu.dk
<br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
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