Something was odd when I used mcsqs to obtain some structures and converted them using runstruct_vasp -nr
to VASP input format. It occasionally happens, one out of a few structures that goes very off.
The three division numbers are not quite commensurate with the cell lattice vectors.
The str.out looks like
4.000000 0.000000 0.000000
0.000000 4.000000 0.000000
0.000000 0.000000 4.000000
0.000000 0.000000 -2.000000
-1.000000 0.000000 -1.000000
2.500000 4.000000 3.500000
0.500000 1.500000 -1.000000 B
1.000000 2.500000 1.500000 C
0.500000 1.000000 -0.500000 B
-0.000000 1.500000 -1.500000 B
0.500000 1.500000 0.000000 B
1.000000 2.000000 0.000000 B
1.500000 2.500000 2.000000 C
1.000000 2.500000 0.500000 B
1.500000 3.000000 0.500000 B
2.000000 4.000000 1.000000 C
0.000000 1.000000 -1.000000 C
0.500000 1.000000 0.500000 B
-0.000000 1.500000 -0.500000 C
0.500000 2.000000 -0.500000 B
1.000000 2.000000 1.000000 B
1.500000 2.500000 1.000000 C
1.000000 3.000000 0.000000 C
1.500000 3.000000 1.500000 C
2.000000 3.500000 1.500000 B
1.500000 4.000000 0.500000 B
2.000000 4.000000 2.000000 C
-0.000000 0.500000 -1.500000 C
-0.000000 1.000000 -0.000000 B
0.500000 2.000000 0.500000 C
1.000000 3.000000 1.000000 C
1.500000 3.500000 1.000000 B
2.000000 3.500000 2.500000 C
1.500000 4.000000 1.500000 C
-0.500000 0.500000 -2.000000 B
-0.000000 0.500000 -0.500000 C
1.500000 3.500000 2.000000 B
-0.500000 0.500000 -1.000000 C
-0.000000 1.000000 -1.500000 N
0.500000 2.000000 -1.000000 N
0.000000 0.500000 -1.000000 N
0.500000 1.000000 -1.000000 N
-0.000000 1.000000 -0.500000 N
0.500000 1.500000 -0.500000 N
1.000000 2.000000 -0.500000 N
0.500000 2.000000 0.000000 N
1.000000 2.500000 0.000000 N
1.500000 3.500000 0.500000 N
-0.500000 0.500000 -1.500000 N
-0.000000 0.500000 0.000000 N
0.500000 1.000000 0.000000 N
-0.000000 1.500000 -1.000000 N
0.500000 1.500000 0.500000 N
1.000000 2.000000 0.500000 N
1.500000 2.500000 0.500000 N
1.000000 2.500000 1.000000 N
1.500000 3.000000 1.000000 N
2.000000 3.500000 1.000000 N
1.500000 3.500000 1.500000 N
2.000000 4.000000 1.500000 N
-0.500000 0.500000 -0.500000 N
-0.000000 1.500000 0.000000 N
1.500000 2.500000 1.500000 N
1.000000 3.000000 0.500000 N
1.500000 3.000000 2.000000 N
2.000000 3.500000 2.000000 N
1.500000 4.000000 1.000000 N
2.000000 4.000000 2.500000 N
1.000000 3.000000 1.500000 N
1.500000 4.000000 2.000000 N
The output KPOINTS divisions read [4,4,4].
In the package pymatgen, there is a function that does the same job: https://pymatgen.org/pymatgen.io.vaspio. … ic_density
It returns [4,6,2], which seems right.