# The thermo.out output file

Jump to navigation
Jump to search

## Contents

## Brief Description

This file contains the global thermodynamic quantities sampled at a given frequency.

## The keyword which produces the current file

## File format

- If the simulation box is orthogonal, there are 9 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 quantity T K U Px Py Pz Lx Ly Lz

- If the simulation box is triclinic, there are 15 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 quantity T K U Px Py Pz ax ay az bx by bz cx cy cz

## Explanations

`T`

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

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

is the potential energy (in unit 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`Lx`

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

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

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

are the components (in units of angstrom) of the triclinic box matrix formed by the following vectors:

- [math]\boldsymbol{a} = a_x \boldsymbol{e}_x + a_y \boldsymbol{e}_y + a_z \boldsymbol{e}_z;[/math]
- [math]\boldsymbol{b} = b_x \boldsymbol{e}_x + b_y \boldsymbol{e}_y + b_z \boldsymbol{e}_z;[/math]
- [math]\boldsymbol{c} = c_x \boldsymbol{e}_x + c_y \boldsymbol{e}_y + c_z \boldsymbol{e}_z.[/math]