CMBJ: Difference between revisions
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{{TAGDEF|CMBJ|[real (array)]|calculated | {{TAGDEF|CMBJ|[real (array)]|calculated self-consistently}} | ||
Description: defines the <math>c</math> parameter in the MBJ potential. | Description: defines the <math>c</math> parameter in the MBJ potential. | ||
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*Specify a constant<pre>CMBJ = c</pre> | *Specify a constant<pre>CMBJ = c</pre> | ||
If {{TAG|CMBJ}} is not set, it | 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 == | == Related Tags and Sections == | ||
Revision as of 19:17, 7 April 2022
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:
- One may 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].
- Specify a constant
CMBJ = c
If CMBJ is not set, it is calculated at each electronic step as the average of [math]\displaystyle{ \nabla n_{\sigma} }[/math] in the unit cell, as explained in the description of the METAGGA tag.
Related Tags and Sections
METAGGA, CMBJA, CMBJB, LASPH, LMAXTAU, LMIXTAU
References