magnetization from Self consisent and from non self consistent calculation

[giacomo giorgi]

Dear all,
which magnetization is the correct one? That from the Self consistent calculation or that from Non self consistent one (band calculation)?

Here are the two cases. the first is SC the second NSC. I understand that such variations are "almost" negligible, but I wonder why same settings give different magnetization. Is it simply due to non self-consistency of the calculation?

Thanks in advance for your help.
Best,
Giacomo

Self-consistent:
magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.031 0.037 2.770 2.837
2 0.032 0.037 2.806 2.876
3 0.030 0.037 2.650 2.717
4 0.032 0.037 2.806 2.876
5 0.030 0.032 2.633 2.695
6 0.032 0.037 2.806 2.876
7 0.030 0.034 2.641 2.706
8 0.032 0.037 2.806 2.876
9 0.003 0.006 0.000 0.009
10 0.004 0.012 0.000 0.016
11 0.004 0.019 0.000 0.023
12 0.004 0.013 0.000 0.016
13 0.003 0.005 0.000 0.009
14 0.004 0.012 0.000 0.016
15 0.004 0.013 0.000 0.016
16 0.005 0.069 0.000 0.074
17 0.004 0.012 0.000 0.016
18 0.004 0.017 0.000 0.021
19 0.004 0.013 0.000 0.016
20 0.003 0.005 0.000 0.008
21 0.004 0.012 0.000 0.016
22 0.004 0.016 0.000 0.019
23 0.004 0.013 0.000 0.016
24 -0.013 -0.413 0.000 -0.426
------------------------------------------------
tot 0.290 0.114 21.920 22.324



non self-consistent:
magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.034 0.033 2.817 2.883
2 0.035 0.034 2.862 2.931
3 0.032 0.032 2.699 2.762
4 0.035 0.034 2.862 2.931
5 0.032 0.032 2.699 2.762
6 0.035 0.034 2.862 2.931
7 0.032 0.031 2.701 2.763
8 0.035 0.034 2.862 2.931
9 0.004 -0.025 0.000 -0.021
10 0.004 -0.015 0.000 -0.010
11 0.005 -0.010 0.000 -0.006
12 0.004 -0.014 0.000 -0.010
13 0.004 -0.026 0.000 -0.022
14 0.004 -0.015 0.000 -0.010
15 0.004 -0.014 0.000 -0.010
16 0.004 0.044 0.000 0.048
17 0.004 -0.015 0.000 -0.010
18 0.005 -0.011 0.000 -0.006
19 0.004 -0.014 0.000 -0.010
20 0.004 -0.025 0.000 -0.021
21 0.004 -0.015 0.000 -0.010
22 0.005 -0.010 0.000 -0.006
23 0.004 -0.014 0.000 -0.010
24 -0.013 -0.418 0.000 -0.431
------------------------------------------------
tot 0.322 -0.336 22.364 22.351

[admin]

please use the results of the self-consistent run, which is converged for the given set of calculation's parameters:
as a band calculation is just a single run with a modified k-mesh, these results are NOT considered to be converged in any sense, apart from giving the KS-eigenvalues (for a converged potential) for a certain set of k-points.