The thermo.out output file

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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]