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 systemU
is the potential energy (in units of eV) of the systemPx
is the pressure (in units of GPa) in the x directionPy
is the pressure (in units of GPa) in the y directionPz
is the pressure (in units of GPa) in the z directionPyz
is the pressure (in units of GPa) in the yz directionPxz
is the pressure (in units of GPa) in the xz directionPxy
is the pressure (in units of GPa) in the xy directionLx
is the box length (in units of Ångstrom) in the x directionLy
is the box length (in units of Ångstrom) in the y directionLz
is the box length (in units of Ångstrom) in the z directionax 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.