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

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 Pxx Pyy Pzz 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

  • Pxx is the pressure (in units of GPa) in the xx direction

  • Pyy is the pressure (in units of GPa) in the yy direction

  • Pzz is the pressure (in units of GPa) in the zz 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

  • 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.