# The force constant potential

## Contents

## Special requirements

- When you use this potential, currently you need to add
`-DUSE_FCP`

in the makefile. In this case, you cannot use any other potential. - Neighbor list is not used for this potential, but you still need to specify the
`MN`

and`r_c`

parameters in`xyz.in`

. You can choose any reasonable values for them and just remember that they will not be used for calculating the forces and related quantities.

## Potential form

In the force constant potential, the potential energy is calculated as a Taylor expansion in terms of the atomic displacements [math]\{u_i^{a}\}[/math] relative to a set of reference (equilibrium) positions as
$$
U = U_2 + U_3 + U_4 + U_5 + U_6 + \cdots;
$$
$$
U_2 =
\frac{1}{2!}
\sum_{ij}
\sum_{ab}
\Phi_{ij}^{ab}
u_{i}^{a} u_{j}^{b};
$$
$$
U_3 =
\frac{1}{3!}
\sum_{ijk}
\sum_{abc}
\Phi_{ijk}^{abc}
u_{i}^{a} u_{j}^{b} u_{k}^{c};
$$
$$
U_4 =
\frac{1}{4!}
\sum_{ijkl}
\sum_{abcd}
\Phi_{ijkl}^{abcd}
u_{i}^{a} u_{j}^{b} u_{k}^{c} u_{l}^{d};
$$
$$
U_5 =
\frac{1}{5!}
\sum_{ijklm}
\sum_{abcde}
\Phi_{ijklm}^{abcde}
u_{i}^{a} u_{j}^{b} u_{k}^{c} u_{l}^{d} u_{m}^{e};
$$
$$
U_6 =
\frac{1}{6!}
\sum_{ijklmn}
\sum_{abcdef}
\Phi_{ijklmn}^{abcdef}
u_{i}^{a} u_{j}^{b} u_{k}^{c} u_{l}^{d} u_{m}^{e} u_{n}^{f}.
$$
Here, [math]\Phi_{ij}^{ab}[/math], [math]\Phi_{ijk}^{abc}[/math], [math]\Phi_{ijkl}^{abcd}[/math], [math]\Phi_{ijklm}^{abcde}[/math], and [math]\Phi_{ijklmn}^{abcdef}[/math] are the second-order, third-order, fourth-order, fifth-order, and sixth-order force constants. The indices [math]i[/math], [math]j[/math], [math]k[/math], [math]l[/math], [math]m[/math], and [math]n[/math] refer to the atoms and can take integer values from 0 to [math]N-1[/math], where [math]N[/math] is the number of atoms in the system. The indices [math]a[/math], [math]b[/math], [math]c[/math], [math]d[/math], [math]e[/math], and [math]f[/math] refer to the axes in the Cartesian coordinate system and can take integer values [math]0[/math], [math]1[/math], and [math]2[/math], which correspond to the [math]x[/math], [math]y[/math], and [math]z[/math] axes, respectively. In `GPUMD`

, we only consider force constants up to the sixth order.

## Potential files

One needs to prepared quite a few files related to this potential, but they can be conveniently generated by using the **hiPhive** package [1,2], except for the driver potential file below (which is very easy to prepare).

### The driver potential file

The driver potential file for this potential model reads

fcp number_of_atom_types highest_order path_to_force_constant_files

`fcp`

is the name of this potential and tells the code that we are using the force constant potential.`number_of_atom_types`

is the number of atom types defined in the`xyz.in`

file.`highest_order`

is the highest order of the force constants used in the potential. For example, when`highest_order`

is 4, second-order, third-order, and fourth-order forces constants will be used (and should be prepared).`path_to_force_constant_files`

is the path to the force constant files (see below).**Important convention**: Write something like`/path/to/your/folder`

instead of`/path/to/your/folder/`

. That is, there should be no`/`

after the folder name.

### The force constant files

The force constant data should be prepared in some files named as

clusters_order2.in clusters_order3.in clusters_order4.in clusters_order5.in clusters_order6.in fcs_order2.in fcs_order3.in fcs_order4.in fcs_order5.in fcs_order6.in

These files should be in the folder you specified in the **driver** potential file (see above). If you only consider force constants up to the 4th order, you don't need the files with numbers 5 and 6. **These files can be generated by the hiPhive package [1].** We therefore do not discuss the formats of these files.

### The equilibrium position file

Because this potential is defined in terms of the atom displacements, one has to define the equilibrium (reference) positions of the atoms in the system. A file called `r0.in`

is used for this purpose. This file should be in the folder you specified in the **driver** potential file (see above). The format of this file is:

x_0 y_0 z_0 x_1 y_1 z_1 x_2 y_2 z_2 x_3 y_3 z_3 ...

That is, each line gives the position of one atom. The order of the atoms should be consistent with that in the `xyz.in`

file. The coordinates are in units of angstrom. **This file can be generated by the hiPhive package [1].**

## Citation

- Ref. [3] needs to be cited for publications using this potential.

## References

- [1] The
`hiPhive`

package: https://hiphive.materialsmodeling.org/ - [2] Fredrik Eriksson, Erik Fransson, and Paul Erhart, The Hiphive Package for the Extraction of High‐Order Force Constants by Machine Learning, Adv. Theory. Sim., 1800184 (2019). https://doi.org/10.1002/adts.201800184
- [3] Joakim Brorsson, Arsalan Hashemi, Zheyong Fan, Erik Fransson, Fredrik Eriksson, Martti Puska, Tapio Ala-Nissilä, Arkady V. Krasheninnikov, Hannu-Pekka Komsa, and Paul Erhart, In preparation.