`thermo.out`

¶

This file contains the global thermodynamic quantities sampled at a given frequency. The frequency of the output is controlled via the dump_thermo keyword.

## File format¶

If the simulation box is orthogonal, there are 12 columns in this output file, each containing the values of a quantity at increasing time points:

```
column 1 2 3 4 5 6 7 8 9 10 11 12
quantity T K U Px Py Pz Pyz Pxz Pxy Lx Ly Lz
```

If the simulation box is triclinic, there are 18 columns in this output file, each containing the values of a quantity at increasing time points:

```
column 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
quantity T K U Px Py Pz Pyz Pxz Pxy ax ay az bx by bz cx cy cz
```

`T`

is the temperature (in units of K)`K`

is the kinetic energy (in units of eV) of the system`U`

is the potential energy (in units of eV) of the system`Px`

is the pressure (in units of GPa) in the x direction`Py`

is the pressure (in units of GPa) in the y direction`Pz`

is the pressure (in units of GPa) in the z direction`Pyz`

is the pressure (in units of GPa) in the yz direction`Pxz`

is the pressure (in units of GPa) in the xz direction`Pxy`

is the pressure (in units of GPa) in the xy direction`Lx`

is the box length (in units of Ångstrom) in the x direction`Ly`

is the box length (in units of Ångstrom) in the y direction`Lz`

is the box length (in units of Ångstrom) in the z direction`ax ay az bx by bz cx cy cz`

are the components (in units of Ångstrom) of the triclinic box matrix formed by the following vectors:\[\begin{split}\boldsymbol{a} &= a_x \boldsymbol{e}_x + a_y \boldsymbol{e}_y + a_z \boldsymbol{e}_z \\ \boldsymbol{b} &= b_x \boldsymbol{e}_x + b_y \boldsymbol{e}_y + b_z \boldsymbol{e}_z \\ \boldsymbol{c} &= c_x \boldsymbol{e}_x + c_y \boldsymbol{e}_y + c_z \boldsymbol{e}_z\end{split}\]

## Caveats¶

The data in this file are also valid for PIMD-related runs, but note that in this case the output temperature is just the target one. The energy and pressure contain the virial-estimator contributions.