Relaxation

To track the relaxation or MD process, use rsgrad rlx. This command is useful if you want to know the progress of geometry optimization (aka relaxation) or molecular dynamics.

This commands extract the following tags from OUTCAR:

• TOTEN
• TOTEN without entropy
• TOTEN difference between two ionic steps
• Maximum of atom forces (The negative EDIFFG is the threshold of this tag)
• The index of the atom with the maximum of force
• Number of SCF steps of each ionic step
• Time usage of each ionic step
• Volume of the cell
• Total magnetic moment

Help Message

$ rsgrad rlx -h
rsgrad-rlx
Tracking relaxation or MD progress

USAGE:
    rsgrad rlx [OPTIONS] [OUTCAR]

ARGS:
    <OUTCAR>    Specify the input OUTCAR file [default: ./OUTCAR]

OPTIONS:
    -a, --favg               Prints averaged total force in eV/A
    -e, --toten              Prints TOTEN in eV
    -h, --help               Print help information
    -i, --fmidx              Prints the index of ion with maximum total force load. Starts from 1
        --no-fmax            Don't print maximum total force in A^3
        --no-lgde            Don't print Log10(delta(TOTEN without entropy))
        --no-magmom          Don't print total magnetic moment in muB
        --no-nscf            Don't print number of SCF iteration for each ionic step
        --no-time            Don't print time elapsed for each ionic step in minutes
        --no-totenz          Don't print TOTEN without entropy in eV
    -p, --poscar <POSCAR>    Specify the input POSCAR file [default: ./POSCAR]
    -v, --volume             Prints lattice volume in A^3
    -x, --fmaxis             Prints the axis where the strongest total force component lies on.
                             [XYZ]

Example