Dear Guido, Thank you very much!
Giovani 2012/1/9 Guido Fratesi <fratesi at mater.unimib.it> > Dear Giovani, > > the unit cell is not 100% filled by the atom-centered spheres where the > quantities of your interest are computed. Notice that also the sum of > the atomic charges (11) is different than the cell one (16?). > > For information about such spheres, you might want to have a look in the > output file to something like: > > Generating pointlists ... > new r_m : 0.3457 (alat units) 1.8649 (a.u.) for type 1 > > and the subroutine in PW/make_pointlists.f90. From that file: > > ! This initialization is needed in order to integrate charge (or > ! magnetic moment) in a sphere around the atomic positions. > ! This can be used to simply monitor these quantities during the scf > ! cycles or in order to calculate constrains on these quantities. > ! > ! If the integration radius r_m is not provided in input, it is > ! calculated here. The integration is a sum over all points in real > ! space with the weight 1, if they are closer than r_m to an atom > ! and 1 - (distance-r_m)/(0.2*r_m) if r_m<distance<1.2*r_m > > HTH, > Guido > > Il 01/09/2012 01:49 PM, Giovani Faccin ha scritto: > > Dear PW-Users, > > > > While performing a test calculation for a non-collinear Fe2 dimer > > without spin-orbit, I get the following results (just printing the > > relevant part): > > > > > > > ============================================================================== > > atom number 1 relative position : 0.1234 0.0000 0.0000 > > charge : 5.500331 > > magnetization : 0.000000 0.000000 2.549039 > > magnetization/charge: 0.000000 0.000000 0.463434 > > polar coord.: r, theta, phi [deg] : 2.549039 0.000000 > > 360.000000 > > > > > ============================================================================== > > > > > ============================================================================== > > atom number 2 relative position : 0.0001 0.0000 0.0000 > > charge : 5.500187 > > magnetization : 0.000000 0.000000 2.548980 > > magnetization/charge: 0.000000 0.000000 0.463435 > > polar coord.: r, theta, phi [deg] : 2.548980 0.000000 > > 360.000000 > > > > > ============================================================================== > > > > (little more output here, then) > > > > total magnetization = 0.00 0.00 6.00 Bohr mag/cell > > absolute magnetization = 6.36 Bohr mag/cell > > > > > > The cell magnetization prints 6.0 Bohr/cell, which is the expected > > result. However, the atomic magnetization prints 2.549039 + 2.548980 ~ > > 5.10 mB. > > > > I'm wondering: why is not the atomic magnetization sum equal (or very > > close to) the cell magnetization? If needed, the input file is attached. > > > > Thanks in advance. > > > > Giovani Faccin > > UFMS / Brazil > > > > > > > > > > > > > > > > > > Giovani > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > via Cozzi 53, 20125 Milano, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120109/66b439e5/attachment.htm
