Dear Gabriele and Andrea, Thank you very much. I fixed the starting_magnetization and the k-point sampling. Indeed, it appears that the problem was the insufficient number of k-points. With K-POINTS AUTOMATIC (4 4 4 1 1 1) I do get magnetic moment parallel, disregard of their starting orientations.
But now I end up getting another problem. I am trying to impose a constraint on the magnetization angle (i.e. cosine of angle1, theta) by setting: constrained_magnetization='atomic direction' This doesn't seem to work, unless I start with angle1 (theta) being equal for both iron atoms. When I set them (theta's) different, they do not stay fixed anymore. I attach my input file along with the portion of the final output showing the magnetization angles. I thought that probably I have to constrain the directions separately for each atom, but I did not figure out how to do it. Simply setting constrained_magnetization(1)='atomic direction' constrained_magnetization(2)='atomic direction' results in error, and I couldn't find in the manual and/or examples any help on setting these constraints separately. Any help to resolve this issue is mostly appreciated (i.e. I want to constrain different magnetization directions on different atoms). I couldn't find the solution on PW forum archives either. Gabriele, as for your question, I am using version 4.2. And I include non-collinear scheme for this somewhat simple system mostly to test how non-collinearity works with constrained_magnetization, i.e. with fixed theta. I need this for a bit more complicated project I am currently working on. Thank you, Pavel 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/20101201/efa5491e/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='mp', degauss=0.02 noncolin =.true. starting_magnetization(1) = 0.5 starting_magnetization(2) = 0.5 angle1(1)=90.0 angle2(1)=0.0 angle1(2)=0.0 angle2(2)=0.0 constrained_magnetization='atomic direction' lambda = 1 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / 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 AUTOMATIC 4 4 4 1 1 1 ============================================================ OUTPUT: -------------------------------------------------- ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.406782 magnetization : 1.989301 0.000000 0.780738 magnetization/charge: 0.310499 0.000000 0.121861 polar coord.: r, theta, phi [deg] : 2.137023 68.571554 0.000000 constrained theta [deg] : 90.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.5000 0.5000 0.5000 charge : 6.406708 magnetization : 1.737036 0.000000 1.244944 magnetization/charge: 0.271128 0.000000 0.194319 polar coord.: r, theta, phi [deg] : 2.137096 54.370619 0.000000 constrained theta [deg] : 0.000000
