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.