CMBJ

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

Description: defines the $c$ parameter in the MBJ potential.

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The CMBJ tag can be set in the following ways:

• Specify a constant that is used at every point of space $\mathbf{r}$

  CMBJ = c

• Specify one entry per atomic type

  CMBJ = c_1 c_2 .. c_n

  where the order and number $n$ is in accordance with atomic types in your POSCAR file. The MBJ exchange potential at a point $\mathbf{r}$ will then be calculated using the parameter $c_{i}$ belonging to the atomic species of the atomic site nearest to $\mathbf{r}$.

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.

Related tags and articles

METAGGA, CMBJA, CMBJB, LASPH, LMAXTAU, LMIXTAU

Examples that use this tag

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