CMBJ: Difference between revisions

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The {{TAG|CMBJ}} tag can be set in the following ways:
The {{TAG|CMBJ}} tag can be set in the following ways:
*Specify a constant<pre>CMBJ = c</pre>
*Specify a constant that is used at every point of space <math>\mathbf{r}</math><pre>CMBJ = c</pre>


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


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.
If {{TAG|CMBJ}} is not set, <math>c</math> is calculated at each electronic step as the average of <math>\left\vert\nabla n\right\vert/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|METAGGA}},
{{TAG|CMBJA}},
{{TAG|CMBJA}},
{{TAG|CMBJB}},
{{TAG|CMBJB}},
{{TAG|CMBJE}},
{{TAG|SMBJ}},
{{TAG|RSMBJ}},
{{TAG|LASPH}},
{{TAG|LASPH}},
{{TAG|LMAXTAU}},
{{TAG|LMAXTAU}},
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[[The_VASP_Manual|Contents]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]
 
[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]]

Latest revision as of 10:25, 15 February 2023

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

Description: defines the 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
    CMBJ = c
  • Specify one entry per atomic type
    CMBJ = c_1 c_2 .. c_n
    where the order and number is in accordance with atomic types in your POSCAR file. The MBJ exchange potential at a point will then be calculated using the parameter belonging to the atomic species of the atomic site nearest to .

If CMBJ is not set, is calculated at each electronic step as the average of in the unit cell, as explained in the description of the METAGGA tag.

Related tags and articles

METAGGA, CMBJA, CMBJB, CMBJE, SMBJ, RSMBJ, LASPH, LMAXTAU, LMIXTAU

Examples that use this tag

References