mvac.out

This file contains the normalized mass-weighted velocity autocorrelation (VAC). The file is generated when invoking the compute_dos keyword.

File format

The file is organized as follows:

  • column 1: correlation time (in units of ps)

  • column 2: normalized VAC \(C_x(t)/C_x(0)\) in the \(x\) direction (dimensionless)

  • column 3: normalized VAC \(C_y(t)/C_y(0)\) in the \(y\) direction (dimensionless)

  • column 4: normalized VAC \(C_z(t)/C_z(0)\) in the \(z\) direction (dimensionless)

Only the group selected via the compute_dos keyword is included in the output.