CMBJ

CMBJ = [real (array)]
Default: CMBJ = calculated self-consistently

Description: defines the [math]\displaystyle{ c }[/math] parameter in the MBJ potential.

The CMBJ tag can be set in the following ways:

Specify a constant that is used at every point of space [math]\displaystyle{ \mathbf{r} }[/math]
```
CMBJ = c
```

Specify one entry per atomic type
```
CMBJ = c_1 c_2 .. c_n
```
where the order and number [math]\displaystyle{ n }[/math] is in accordance with atomic types in your POSCAR file. The MBJ exchange potential at a point [math]\displaystyle{ \mathbf{r} }[/math] will then be calculated using the parameter [math]\displaystyle{ c_{i} }[/math] belonging to the atomic species of the atomic site nearest to [math]\displaystyle{ \mathbf{r} }[/math].

If CMBJ is not set, [math]\displaystyle{ c }[/math] is calculated at each electronic step as the average of [math]\displaystyle{ \left\vert\nabla n\right\vert/n }[/math] in the unit cell, as explained in the description of the METAGGA tag.

References

Related tags and articles

References