Dear All, I am running a test calculation of bcc iron, to check if the relaxation of angle1 (theta) works correct for the non-collinear case. I have copied the file "fe.pen.in" from the examples provided on pwscf.org, and added one more Fe atom (so, I have two Fe atom unit cell). I set angle1(1)=90; angle1(2)=0.0. After self-consistent calculation I expect these angles to be aligned (ferromagnetically). Yet, I end up getting very strange result, i.e. theta(1)=70.356498; theta(2)=19.684944. Does this mean that the relaxation of atomic magnetic moments is not very reliable in case of non-collinear calculation? This is first time I am trying to include non-collinearity in my calculation, therefore I don't have much to compare with. And I did not find any published work on non-collinear systems done with PWSCF. Any help on this issue is very appreciated. I attach my input file which also includes portion from output showing magnetization magnitude/direction.
Sincerely, Pavel Lukashev, Ph.D. Research Associate UNL, Department of Physics & Astronomy 208 Theodore Jorgensen Hall 855 N. 16th Street Lincoln, NE 68588-0299 Office: (402) 472-2400 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101130/66a90e02/attachment.htm -------------- next part -------------- &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/pavel/QE-4.2/espresso-4.2/pseudo/', outdir='/home/pavel/QE-4.2/espresso-4.2/examples/example13/results/TEST/tmp/', prefix='fe' / &system ibrav = 1, celldm(1) =5.217, nat= 2, ntyp= 2, ecutwfc = 25.0,ecutrho = 200.0, report=1, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 noncolin = .true. starting_magnetization(1) = 2.0 starting_magnetization(2) = 2.0 angle1(1)=90.0 angle2(1)=0.0 angle1(2)=0.0 angle2(2)=0.0 lambda = 1 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.2 / ATOMIC_SPECIES Fe1 55.847 Fe.pz-nd-rrkjus.UPF Fe2 55.847 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 K_POINTS 11 0.0625000 0.0625000 0.0625000 1.00 0.0625000 0.0625000 0.1875000 3.00 0.0625000 0.0625000 0.3125000 3.00 0.0625000 0.0625000 0.4375000 3.00 0.0625000 0.0625000 0.5625000 3.00 0.0625000 0.0625000 0.6875000 3.00 0.0625000 0.0625000 0.8125000 3.00 0.0625000 0.0625000 0.9375000 3.00 0.0625000 0.1875000 0.1875000 3.00 0.0625000 0.1875000 0.3125000 6.00 0.0625000 0.1875000 0.4375000 6.00 =========================================================== OUTPUT: atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.428337 magnetization : 2.269152 0.000000 0.809951 magnetization/charge: 0.352992 0.000000 0.125997 polar coord.: r, theta, phi [deg] : 2.409372 70.356498 0.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.5000 0.5000 charge : 6.428357 magnetization : 0.811645 0.000000 2.268714 magnetization/charge: 0.126260 0.000000 0.352923 polar coord.: r, theta, phi [deg] : 2.409529 19.684944 0.000000
