The mvac.out output file
Jump to navigation Jump to search
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
- 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
- Only the selected group in the compute_dos keyword is included in this output.