The mvac.out output file

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Brief Description

This file contains the data of mass-weighted velocity autocorrelation (VAC). The calculation itself is discussed in the VAC page.

The keyword which produces the current file

File format

  • The file is organized as follows:
    • column 1: correlation time (in units of ps)
    • column 2: VAC (in units of Å2/ps2) in the x direction
    • column 3: VAC (in units of Å2/ps2) in the y direction
    • column 4: VAC (in units of Å2/ps2) in the z direction

Tips

  • Only the selected group in the compute_dos keyword is included in this output.