CMBJ: Difference between revisions

Revision as of 19:17, 7 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:

One may 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 $\mathbf {r}$ ${\mathbf {r}}$ .

Specify a constant
```
CMBJ = c
```

If CMBJ is not set, it is calculated at each electronic step as the average of $\nabla n_{\sigma }$ in the unit cell, as explained in the description of the METAGGA tag.

Related Tags and Sections

METAGGA, CMBJA, CMBJB, LASPH, LMAXTAU, LMIXTAU

Examples that use this tag

References

Contents

@@ Line 1: / Line 1: @@
-{{TAGDEF|CMBJ|[real (array)]|calculated selfconsistently}}
+{{TAGDEF|CMBJ|[real (array)]|calculated self-consistently}}
 Description: defines the <math>c</math> parameter in the MBJ potential.
@@ Line 9: / Line 9: @@
 *Specify a constant<pre>CMBJ = c</pre>
-If {{TAG|CMBJ}} is not set, it will be calculated from the density at each electronic step, in accordance with {{TAG|CMBJA}} and {{TAG|CMBJB}}, from the formula given above.
+If {{TAG|CMBJ}} is not set, it is calculated at each electronic step as the average of <math>\nabla n_{\sigma}</math> in the unit cell, as explained in the description of the {{TAG|METAGGA}} tag.
 == Related Tags and Sections ==