#1 The size of Gd magmetic moment by xiuxian 01.10.2021 04:36

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 /

#2 RE: The size of Gd magmetic moment by wortmann 04.10.2021 12:26

While I agree that the magnetic moment should be around 7 for Gd, I cannot tell exactly what went wrong from the data you provide. The input you give is only valid for older versions of FLEUR (cal_symm switch is no longer supported). For me it looks like you will end up with too small MT radii which could indicate that your structure is wrong, but without more detailed info on the actual inp.xml this is only a guess...

Hope this helps,
Daniel

#3 RE: The size of Gd magmetic moment by gbihl 04.10.2021 18:28

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

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