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# PENALTYPOT

At the beginning of each metadynamics simulation, VASP attempts to read the file PENALTYPOT containing the bias potential acting on the geometric parameters with STATUS=5 defined in the ICONST file. In analogy to the time-dependent bias potential generated in metadynamics, the bias potential is defined as a superposition of Gaussian hills. Each line in the PENALTYPOT file represents one (multidimensional) Gaussian:

${\displaystyle x_{1}x_{2}...x_{m}hw}$

where ${\displaystyle x_{1}}$ to ${\displaystyle x_{m}}$ stand for the position in the space of active coordinates, and ${\displaystyle h}$ and ${\displaystyle w}$ are the height and width of the Gaussian, respectively (note that both positive and negative values are allowed for the parameter ${\displaystyle h}$). For example, if two active coordinates with STATUS=5 are defined in the ICONST file:

```R 1 5 5
R 1 6 5
```

then each line in the PENALTYPOT must contain four items. The bias potential is defined in the following lines:

```1.6 0.8 1.0 0.2
1.6 1.0 1.0 0.2
1.6 1.2 1.0 0.2
1.6 1.4 1.0 0.2
1.6 1.6 1.0 0.2
1.6 1.8 1.0 0.2
1.6 2.0 1.0 0.2
```