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 Ų/ps²) in the \(x\) direction

• column 3: VAC (in units of Ų/ps²) in the \(y\) direction

• column 4: VAC (in units of Ų/ps²) in the \(z\) direction

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

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

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

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