CMBJ: Difference between revisions

Revision as of 14:09, 8 April 2022

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

Description: defines the $c$ 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 $\mathbf {r}$ ${\mathbf {r}}$
```
CMBJ = c
```

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

If CMBJ is not set, $c$ is calculated at each electronic step as the average of $\nabla n/n$ in the unit cell, as explained in the description of the METAGGA tag.

References

@@ Line 11: / Line 11: @@
 If {{TAG|CMBJ}} is not set, <math>c</math> is calculated at each electronic step as the average of <math>\nabla n/n</math> in the unit cell, as explained in the description of the {{TAG|METAGGA}} tag.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|METAGGA}},
 {{TAG|CMBJA}},
@@ Line 25: / Line 25: @@
 ----
-[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:metaGGA]]