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#VASP Utilities

2011-11-14_README

Shell scripts and other code for helping with processing VASP input / output.

Repository contents:

• [checkforce] (#checkforce)
• [checkmag] (#checkmag)
• [checkmurn] (#checkmurn)
• [lspotcar] (#lspotcar)
• [mkmurn] (#mkmurn)
• [mkpotcar] (#mkpotcar)
• [mktrajectory] (#mktrajectory)
• [murncalc] (#murncalc)
• [parseDOSCARf.f90] (#parseDOSCARf)
• [README] (#readme)

##checkforce

Looks for OUTCAR in the current directory, and checks the most recently outputted set of forces against the convergence criterion.

For options use checkforce -h:

List force convergence from VASP OUTCAR

Optional arguments:
  -h, --help                  print this message

  -c, --convergence=CONV      set force convergence to CONV [this will override --outcar]
  -o, --outcar                read force convergence from OUTCAR 
  -v, --verbose               show convergence status for all atoms

Standard output:
remainder: < sum{force on atom - force convergence} / number of atoms >
maximum: < max non-converged forces >
not-opt: < number of non-converged forces > / < number of atoms >

##checkmag

Outputs magnetization data from an OUTCAR file (default is to use current directory)

For options use checkmag -h:

Outputs ion magnetization data from a VASP OUTCAR file

  Usage: checkmag [options] outcar_name

    -m, --mag NUM                    Set magnetization cutoff (default = 0.5)
    -v, --verbose                    Output all ions
    -s, --steps                      Output data for every step
    -h, --help                       Display this screen

##checkmurn

Checks convergence for calculations running for a Murnaghan equation of state fit. Each subdirectory that begins with a numeral is treated as a lattice parameter label, and checkforce is called.

##lspotcar

Requires $POTCARDIR set as an environment variable. Acts as an alias for ls $POTCARDIR so that the environment variable is hidden. Required by mkpotcar

##mkmurn

Identifies directories that match ./[0-9]* and uses the cell scaling in POTCAR, and final energy in OUTCAR from each to construct an input file for murn.

##mkpotcar

Requires $POTCARDIR set as an environment variable. Syntax is mkpotcar <P1> <P2> ..., where P1 and P2 (etc.) are names of pseudo potential directories in $POTCARDIR. If any of the requested directories are not found in $POTCARDIR then lspotcar is called to give a listing of the available pseudo potentials.

##mktrajectory

Generates a .xyz formatted trajectory file from the sequence of ionic positions saved in OUTCAR. Requires POSCAR to read in the numbers of each ionic species.

##murncalc

Calls mkmurn to generate a Murnaghan fit input file, pipes this to murn, and identifies the zero pressure lattice parameter from the output.

##parseDOSCARf

Fortran90 code to convert from DOSCAR to {s, p, d, f} projected densities of states as nxy format.

Reads input parameters from parsedoscar.inpt, which looks like:

DOSCAR     Filename to read from
1600              NEDOS
4                    Number of atomic species (maximum is currently 5: see nmaxspec in the source code.)
1                    Number of atoms of species 1
1                    Number of atoms of species 2
35                  Number of atoms of species 3
72                  Number of atoms of species 4 ...
.true.              Spin polarised calculation? ( .true. / .false. )
d                    Maximum angular momentum ( d / f )

This file.