mvac.out

This file contains the data of 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: VAC (in units of Å\(^2\)/s\(^2\)) in the math:x direction

  • column 3: VAC (in units of Å\(^2\)/s\(^2\)) in the math:y direction

  • column 4: VAC (in units of Å\(^2\)/s\(^2\)) in the math:z direction

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