magnetic problem of Cobalt system

[xingbin]

Now I use VASP 5.3.3 to calculate some simple reactions on fcc Co(311) surface, which involves the adsorption of the species of H, O, OH, CO, etc. In the process of the calculations, there are some serious problems.
All calculations were performed with the plane wave pseudopotential code in Vienna ab initio simulation package (VASP). The electron-ion interaction is described with the projector augmented wave (PAW) method. Exchange and correlation energies were described using the spin-polarized generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE). For the fcc Co(311) surface, a periodic slab with a vacuum region in 15.0 Å width is used to separate the repeating slabs. The surface structure relaxation and the total energy calculation are performed with the 3×3×1 Monkhorst-Pack k-point sampling. A (2×3) surface size is used. For a 12-layer model, top 6 layers including adsorbates are relaxed, and bottom 6 layers are fixed in their bulk positions. The structures include totally 72 cobalt atoms.
The following are the problems that I want to ask:
(1) The magnetic problem
Firstly, on the basis of the parameters in INCAR-1 (default value)

SYSTEM = Co cell
ISTART = 0
ICHARG = 2
ENCUT = 400
ISPIN = 2
ISMEAR = 2
SIGMA = 0.20
LREAL = AUTO
PREC = NORMAL
EDIFFG = -0.05
EDIFF = 1E-4
#ALGO = FAST
ALGO = NORMAL
IDIPOL = 3
IBRION = 2
NSW = 400
POTIM = 0.5
LORBIT = 11
#ISIF = 3
NELM = 300
NWRITE = 0

and the configurations in POSCAR-1,

Co Cell
1.00000000000000
8.311416726407103 -2.505986432525120 0.000000000000000
0.000000000000001 7.517959297575360 -0.000000000000002
0.000000000000001 0.000000000000001 26.754118257019513
72
Selective dynamics
Direct
0.0000000000000001 -0.0000000000000003 -0.0000000000000001 F F F
0.4999999999999999 -0.0000000000000004 -0.0000000000000001 F F F
0.0000000000000001 0.3333333333333330 -0.0000000000000001 F F F
0.4999999999999998 0.3333333333333330 -0.0000000000000001 F F F
0.0000000000000002 0.6666666666666664 -0.0000000000000001 F F F
0.4999999999999999 0.6666666666666665 -0.0000000000000001 F F F
0.2272727272727271 0.2424242424242424 0.0399398774767406 F F F
0.7272727272727271 0.2424242424242424 0.0399398774767406 F F F
0.2272727272727271 0.5757575757575758 0.0399398774767406 F F F
0.7272727272727272 0.5757575757575758 0.0399398774767406 F F F
0.2272727272727273 0.9090909090909092 0.0399398774767406 F F F
0.7272727272727273 0.9090909090909093 0.0399398774767406 F F F
0.4545454545454543 0.1515151515151513 0.0798797549534814 F F F
0.9545454545454543 0.1515151515151512 0.0798797549534814 F F F
0.4545454545454541 0.4848484848484846 0.0798797549534814 F F F
0.9545454545454541 0.4848484848484848 0.0798797549534814 F F F
0.4545454545454542 0.8181818181818181 0.0798797549534814 F F F
0.9545454545454543 0.8181818181818182 0.0798797549534814 F F F
0.1818181818181817 0.0606060606060604 0.1198196324302221 F F F
0.6818181818181816 0.0606060606060603 0.1198196324302221 F F F
0.1818181818181814 0.3939393939393937 0.1198196324302221 F F F
0.6818181818181814 0.3939393939393938 0.1198196324302221 F F F
0.1818181818181816 0.7272727272727271 0.1198196324302221 F F F
0.6818181818181814 0.7272727272727273 0.1198196324302221 F F F
0.4090909090909088 0.3030303030303029 0.1597595099069629 F F F
0.9090909090909087 0.3030303030303029 0.1597595099069629 F F F
0.4090909090909088 0.6363636363636364 0.1597595099069629 F F F
0.9090909090909087 0.6363636363636364 0.1597595099069629 F F F
0.4090909090909087 0.9696969696969697 0.1597595099069629 F F F
0.9090909090909087 0.9696969696969698 0.1597595099069629 F F F
0.1363636363636360 0.2121212121212119 0.1996993873837037 F F F
0.6363636363636359 0.2121212121212118 0.1996993873837036 F F F
0.1363636363636359 0.5454545454545452 0.1996993873837037 F F F
0.6363636363636359 0.5454545454545452 0.1996993873837037 F F F
0.1363636363636359 0.8787878787878786 0.1996993873837037 F F F
0.6363636363636360 0.8787878787878788 0.1996993873837036 F F F
0.3636363636363630 0.1212121212121209 0.2396392648604444 T T T
0.8636363636363630 0.1212121212121209 0.2396392648604444 T T T
0.3636363636363630 0.4545454545454543 0.2396392648604444 T T T
0.8636363636363629 0.4545454545454543 0.2396392648604444 T T T
0.3636363636363630 0.7878787878787876 0.2396392648604444 T T T
0.8636363636363630 0.7878787878787879 0.2396392648604444 T T T
0.0909090909090905 0.0303030303030300 0.2795791423371851 T T T
0.5909090909090905 0.0303030303030300 0.2795791423371851 T T T
0.0909090909090905 0.3636363636363634 0.2795791423371851 T T T
0.5909090909090904 0.3636363636363633 0.2795791423371851 T T T
0.0909090909090905 0.6969696969696967 0.2795791423371851 T T T
0.5909090909090904 0.6969696969696968 0.2795791423371851 T T T
0.3181818181818177 0.2727272727272726 0.3195190198139259 T T T
0.8181818181818176 0.2727272727272725 0.3195190198139258 T T T
0.3181818181818176 0.6060606060606060 0.3195190198139259 T T T
0.8181818181818176 0.6060606060606059 0.3195190198139258 T T T
0.3181818181818176 0.9393939393939392 0.3195190198139259 T T T
0.8181818181818177 0.9393939393939395 0.3195190198139258 T T T
0.0454545454545448 0.1818181818181816 0.3594588972906667 T T T
0.5454545454545449 0.1818181818181816 0.3594588972906666 T T T
0.0454545454545448 0.5151515151515150 0.3594588972906667 T T T
0.5454545454545448 0.5151515151515149 0.3594588972906666 T T T
0.0454545454545448 0.8484848484848483 0.3594588972906667 T T T
0.5454545454545449 0.8484848484848484 0.3594588972906666 T T T
0.2727272727272721 0.0909090909090907 0.3993987747674074 T T T
0.7727272727272720 0.0909090909090907 0.3993987747674074 T T T
0.2727272727272721 0.4242424242424241 0.3993987747674074 T T T
0.7727272727272719 0.4242424242424241 0.3993987747674074 T T T
0.2727272727272720 0.7575757575757575 0.3993987747674074 T T T
0.7727272727272719 0.7575757575757576 0.3993987747674074 T T T
0.0000000000000006 -0.0000000000000003 0.4393386522441482 T T T
0.4999999999999994 -0.0000000000000003 0.4393386522441482 T T T
0.0000000000000006 0.3333333333333331 0.4393386522441482 T T T
0.4999999999999993 0.3333333333333331 0.4393386522441481 T T T
0.0000000000000007 0.6666666666666665 0.4393386522441482 T T T
0.4999999999999994 0.6666666666666666 0.4393386522441481 T T T

the calculated magnetic moment in the OUTCAR is listed in OUTCAR-1.

magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.004 -0.019 1.890 1.876
2 0.004 -0.019 1.890 1.876
3 0.004 -0.019 1.890 1.876
4 0.004 -0.019 1.890 1.876
5 0.004 -0.019 1.890 1.876
6 0.004 -0.019 1.890 1.876
7 -0.010 -0.040 1.774 1.724
8 -0.010 -0.040 1.774 1.724
9 -0.010 -0.040 1.774 1.724
10 -0.010 -0.040 1.774 1.724
11 -0.010 -0.040 1.774 1.724
12 -0.010 -0.040 1.774 1.724
13 -0.006 -0.030 1.596 1.560
14 -0.006 -0.030 1.596 1.560
15 -0.006 -0.030 1.596 1.560
16 -0.006 -0.030 1.596 1.560
17 -0.006 -0.030 1.596 1.560
18 -0.006 -0.030 1.596 1.560
19 -0.001 -0.014 1.379 1.363
20 -0.001 -0.014 1.379 1.363
21 -0.001 -0.014 1.379 1.363
22 -0.001 -0.014 1.379 1.363
23 -0.001 -0.014 1.379 1.363
24 -0.001 -0.014 1.379 1.363
25 -0.003 -0.004 -0.291 -0.298
26 -0.003 -0.004 -0.291 -0.298
27 -0.003 -0.004 -0.291 -0.298
28 -0.003 -0.004 -0.291 -0.298
29 -0.003 -0.004 -0.291 -0.298
30 -0.003 -0.004 -0.291 -0.298
31 -0.008 -0.000 -1.213 -1.220
32 -0.008 -0.000 -1.213 -1.220
33 -0.008 -0.000 -1.213 -1.220
34 -0.008 -0.000 -1.213 -1.220
35 -0.008 -0.000 -1.213 -1.220
36 -0.008 -0.000 -1.213 -1.220
37 -0.005 -0.006 -0.946 -0.957
38 -0.005 -0.006 -0.946 -0.957
39 -0.005 -0.006 -0.946 -0.957
40 -0.005 -0.006 -0.946 -0.957
41 -0.005 -0.006 -0.946 -0.957
42 -0.005 -0.006 -0.946 -0.957
43 -0.001 -0.006 1.254 1.247
44 -0.001 -0.006 1.254 1.247
45 -0.001 -0.006 1.254 1.247
46 -0.001 -0.006 1.254 1.247
47 -0.001 -0.006 1.254 1.247
48 -0.001 -0.006 1.254 1.247
49 -0.004 -0.031 1.607 1.573
50 -0.004 -0.031 1.607 1.573
51 -0.004 -0.031 1.607 1.573
52 -0.004 -0.031 1.607 1.573
53 -0.004 -0.031 1.607 1.573
54 -0.004 -0.031 1.607 1.573
55 -0.012 -0.042 1.669 1.616
56 -0.012 -0.042 1.669 1.616
57 -0.012 -0.042 1.669 1.616
58 -0.012 -0.042 1.669 1.616
59 -0.012 -0.042 1.669 1.616
60 -0.012 -0.042 1.669 1.616
61 -0.010 -0.044 1.759 1.705
62 -0.010 -0.044 1.759 1.705
63 -0.010 -0.044 1.759 1.705
64 -0.010 -0.044 1.759 1.705
65 -0.010 -0.044 1.759 1.705
66 -0.010 -0.044 1.759 1.705
67 0.000 -0.021 1.864 1.843
68 0.000 -0.021 1.864 1.843
69 0.000 -0.021 1.864 1.843
70 0.000 -0.021 1.864 1.843
71 0.000 -0.021 1.864 1.843
72 0.000 -0.021 1.864 1.843
------------------------------------------
tot -0.329 -1.539 74.057 72.189

There exist inaccurate descriptions for the magnetic moment.
Then, I set the magnetic parameters in INCAR (MAGMOM = 72*2.2, small value like 1.6, 1.8 can not obtain right results), and also on the basis of POSCAR-1, the calculated magnetic moment in the OUTCAR is listed in OUTCAR-2.

magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.003 -0.020 1.909 1.892
2 0.003 -0.020 1.909 1.892
3 0.003 -0.020 1.909 1.892
4 0.003 -0.020 1.909 1.892
5 0.003 -0.020 1.909 1.892
6 0.003 -0.020 1.909 1.892
7 -0.011 -0.045 1.804 1.748
8 -0.011 -0.045 1.805 1.748
9 -0.011 -0.045 1.805 1.748
10 -0.011 -0.045 1.805 1.748
11 -0.011 -0.045 1.805 1.748
12 -0.011 -0.045 1.805 1.748
13 -0.014 -0.047 1.717 1.656
14 -0.014 -0.047 1.717 1.656
15 -0.014 -0.047 1.717 1.656
16 -0.014 -0.047 1.717 1.656
17 -0.014 -0.047 1.717 1.656
18 -0.014 -0.047 1.717 1.656
19 -0.012 -0.049 1.729 1.668
20 -0.012 -0.049 1.729 1.668
21 -0.012 -0.049 1.729 1.668
22 -0.012 -0.049 1.729 1.668
23 -0.012 -0.049 1.729 1.668
24 -0.012 -0.049 1.729 1.668
25 -0.013 -0.048 1.715 1.654
26 -0.013 -0.048 1.715 1.654
27 -0.013 -0.048 1.715 1.654
28 -0.013 -0.048 1.715 1.654
29 -0.013 -0.048 1.715 1.654
30 -0.013 -0.048 1.715 1.654
31 -0.014 -0.049 1.710 1.647
32 -0.014 -0.049 1.710 1.647
33 -0.014 -0.049 1.710 1.647
34 -0.014 -0.049 1.710 1.647
35 -0.014 -0.049 1.710 1.647
36 -0.014 -0.049 1.710 1.647
37 -0.014 -0.049 1.712 1.649
38 -0.014 -0.049 1.712 1.649
39 -0.014 -0.049 1.712 1.648
40 -0.014 -0.049 1.712 1.648
41 -0.014 -0.049 1.712 1.648
42 -0.014 -0.049 1.712 1.648
43 -0.013 -0.048 1.696 1.634
44 -0.013 -0.048 1.696 1.634
45 -0.013 -0.048 1.696 1.634
46 -0.013 -0.048 1.696 1.634
47 -0.013 -0.048 1.696 1.634
48 -0.013 -0.048 1.696 1.634
49 -0.012 -0.049 1.736 1.675
50 -0.012 -0.049 1.736 1.675
51 -0.012 -0.049 1.736 1.675
52 -0.012 -0.049 1.736 1.675
53 -0.012 -0.049 1.736 1.675
54 -0.012 -0.049 1.736 1.675
55 -0.014 -0.049 1.706 1.642
56 -0.014 -0.049 1.706 1.642
57 -0.014 -0.049 1.706 1.642
58 -0.014 -0.049 1.706 1.642
59 -0.014 -0.049 1.706 1.642
60 -0.014 -0.049 1.706 1.642
61 -0.011 -0.044 1.779 1.724
62 -0.011 -0.044 1.779 1.724
63 -0.011 -0.044 1.779 1.725
64 -0.011 -0.044 1.779 1.725
65 -0.011 -0.044 1.779 1.724
66 -0.011 -0.044 1.779 1.724
67 0.001 -0.021 1.868 1.848
68 0.001 -0.021 1.868 1.848
69 0.001 -0.021 1.868 1.848
70 0.001 -0.021 1.868 1.848
71 0.001 -0.021 1.868 1.848
72 0.001 -0.021 1.868 1.848
------------------------------------------------
tot -0.744 -3.121 126.487 122.621


And the result seems correct.
On the basis of INCAR-2, I continue to calculate the adsorption of the relative species, such as H, C, O, etc. In this case, MAGMOM=2.2 will be right for some configurations but for some other configurations, it still get inaccurate results of magnetic moment.

I want to ask why this problem exists and how to resolve it?

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