Hi,

I am wondering if anybody can help solve the problem in handling the AFM calculation using pymatgen with atomate. My problem was met in calculating the double layer fcc AFM as stated below, i.e,

If one sets in line 6-7 in the POSCAR file as together with MAGMOM=3*-2 3*2:

Fe

4

Sometimes the VASP AFM calculation did not converge correctly. In contrast, if one sets

Fe Fe

2 2

together with MAGMOM=3*-2 3*2, VASP converge better to AFM.

the question is that how to store the structure in later format, i.e., separating the Fe into as if two kinds of elements into momgoDB.

Best

Yi Wang