The sdc.out output file

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Brief Description

This file contains the data of the self diffusion coefficient (SDC) calculation.

The keyword which produces the current file

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: VAC (in units of Å2/ps) in the x direction
    • column 6: VAC (in units of Å2/ps) in the y direction
    • column 7: VAC (in units of Å2/ps) in the z direction

Tips

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