sdc.out

This file contains the velocity autocorrelation (VAC) and self diffusion coefficient (SDC). It is generated when invoking the compute_sdc keyword.

File format

The data in this file are 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

  • column 5: SDC (in units of Å2/ps) in the x direction

  • column 6: SDC (in units of Å2/ps) in the y direction

  • column 7: SDC (in units of Å2/ps) in the z direction

Only the group selected via the arguments of the compute_sdc_keyword is included in this output.