Dear Guido,<br><br>Thank you very much!<br><br clear="all">Giovani<br>
<br><br><div class="gmail_quote">2012/1/9 Guido Fratesi <span dir="ltr"><<a href="mailto:fratesi@mater.unimib.it">fratesi@mater.unimib.it</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Giovani,<br>
<br>
the unit cell is not 100% filled by the atom-centered spheres where the<br>
quantities of your interest are computed. Notice that also the sum of<br>
the atomic charges (11) is different than the cell one (16?).<br>
<br>
For information about such spheres, you might want to have a look in the<br>
output file to something like:<br>
<br>
Generating pointlists ...<br>
new r_m : 0.3457 (alat units) 1.8649 (a.u.) for type 1<br>
<br>
and the subroutine in PW/make_pointlists.f90. From that file:<br>
<br>
! This initialization is needed in order to integrate charge (or<br>
! magnetic moment) in a sphere around the atomic positions.<br>
! This can be used to simply monitor these quantities during the scf<br>
! cycles or in order to calculate constrains on these quantities.<br>
!<br>
! If the integration radius r_m is not provided in input, it is<br>
! calculated here. The integration is a sum over all points in real<br>
! space with the weight 1, if they are closer than r_m to an atom<br>
! and 1 - (distance-r_m)/(0.2*r_m) if r_m<distance<1.2*r_m<br>
<br>
HTH,<br>
Guido<br>
<br>
Il 01/09/2012 01:49 PM, Giovani Faccin ha scritto:<br>
<div><div class="h5">> Dear PW-Users,<br>
><br>
> While performing a test calculation for a non-collinear Fe2 dimer<br>
> without spin-orbit, I get the following results (just printing the<br>
> relevant part):<br>
><br>
><br>
> ==============================================================================<br>
> atom number 1 relative position : 0.1234 0.0000 0.0000<br>
> charge : 5.500331<br>
> magnetization : 0.000000 0.000000 2.549039<br>
> magnetization/charge: 0.000000 0.000000 0.463434<br>
> polar coord.: r, theta, phi [deg] : 2.549039 0.000000<br>
> 360.000000<br>
><br>
> ==============================================================================<br>
><br>
> ==============================================================================<br>
> atom number 2 relative position : 0.0001 0.0000 0.0000<br>
> charge : 5.500187<br>
> magnetization : 0.000000 0.000000 2.548980<br>
> magnetization/charge: 0.000000 0.000000 0.463435<br>
> polar coord.: r, theta, phi [deg] : 2.548980 0.000000<br>
> 360.000000<br>
><br>
> ==============================================================================<br>
><br>
> (little more output here, then)<br>
><br>
> total magnetization = 0.00 0.00 6.00 Bohr mag/cell<br>
> absolute magnetization = 6.36 Bohr mag/cell<br>
><br>
><br>
> The cell magnetization prints 6.0 Bohr/cell, which is the expected<br>
> result. However, the atomic magnetization prints 2.549039 + 2.548980 ~<br>
> 5.10 mB.<br>
><br>
> I'm wondering: why is not the atomic magnetization sum equal (or very<br>
> close to) the cell magnetization? If needed, the input file is attached.<br>
><br>
> Thanks in advance.<br>
><br>
> Giovani Faccin<br>
> UFMS / Brazil<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> Giovani<br>
><br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
--<br>
Guido Fratesi<br>
<br>
Dipartimento di Scienza dei Materiali<br>
Universita` degli Studi di Milano-Bicocca<br>
via Cozzi 53, 20125 Milano, Italy<br>
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