CMBJ: Difference between revisions
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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. | 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 | == Related tags and articles == | ||
{{TAG|METAGGA}}, | {{TAG|METAGGA}}, | ||
{{TAG|CMBJA}}, | {{TAG|CMBJA}}, | ||
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[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:metaGGA]] | ||
Revision as of 14:09, 8 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:
- 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{ \nabla n/n }[/math] in the unit cell, as explained in the description of the METAGGA tag.
Related tags and articles
METAGGA, CMBJA, CMBJB, LASPH, LMAXTAU, LMIXTAU
References