Dear all,

When I calculate the 2D material, GdAg2, I find that the magnetic moment of Gd atom is ~ 4.41 μB, as shown in the below. The VASP software gives ~7.35 μB. Why does this happen? The inp_system is also given, moreover, we use the LDA+U method "&ldaU l=3 u=6.7 j=0.7 l_amf=F /" for the f orbit of Gd.

n_mmp distance spin 1 = 0.000000
n_mmp distance spin 2 = 0.000000
mm --> type moment spin-up spin-down
--> mm 1 4.40875 7.73925 3.33049
--> mm 2 0.08972 4.24521 4.15549
--> mm 1 0.02132 -0.12436 0.14568
--> mm 2 -0.00133 -0.02748 0.02615

The inp_system document:

GdAg2 ! latest template

&input film=t cartesian=f cal_symm=t /

0.500000000 0.866025404 0.000000000 ! a1
-0.500000000 0.866025404 0.000000000 ! a2
0.000000000 0.000000000 1.000000000 0.9 ! a3 and dvac
9.70897749234 ! lattice constant in bohr.
1.0 1.0 3.892739457 ! scale

3
64 0.0000000 0.0000000 0.0000000
47 0.3333333 0.6666667 0.0000000
47 0.6666667 0.3333333 0.0000000

&soc 0.0 0.0 /

&atom element="Gd" id=64 lo="5s 5p" bmu=8/
&atom element="Ag" id=47 bmu=0 /

&kpt div1=24 div2=24 div3=1 /
&end /

This setup gives very small MT radii. Maybe you mean:

0.500000000 -0.866025404 0.000000000 ! a1
0.500000000 0.866025404 0.000000000 ! a2

for the Bravais matrix. Then you get also 7 mu_B