HFparser

Overview

Code to find and output large hyperfine values from OUTCAR file from a VASP simulation. It reads OUTCAR file and searches for hyperfine tensor values. It can find the hyperfine values for select atoms of interest. The code can print out the isotropic parameter, the hyperfine matrix elements, and the core corrections. The code can print output for the final results of the relaxation or follow the results during a molecular dynamic simulation. Several command line arguments are availble for the user to select the desired output.

Command Line Arguments

Argument	Type	Default	Description
-o		./OUTCAR	outcar file location and name
-cut	float	8.0	hyperfine cutoff value
-iso	bool	True	output isotropic hyperfine values into HFisoAll.txt and HFisoLarge.txt
-md	int	0	to output HF values and averages for this atom #, 0 for no output generated
-matrix	bool	True	read the dipolar matrix elements
-core	bool	True	parses the core correction HF value

Features

• Find large hyperfine tensor values
• Find all HF values and averages for a user defined atom
• Print out dipolar matrix values and large isotropic hyperfine values as well as default HFvalues
• Print out isotropic hyperfine values if user chooses into HFisoAll.txt and HFisoLarge.txt

VASP

The OUTCAR file is from running the VASP program.

For more information on OUTCAR, see: https://www.vasp.at/wiki/index.php/OUTCAR

For more information on VASP, see: https://www.vasp.at/wiki/index.php/The_VASP_Manual

Input files:

• OUTCAR

Output files:

• HFvalues.txt
• HFisoAll.txt
• HFisoLarge.txt
• HFmatrix.txt

Sample output in HFvalues.txt with CH3 OUTCAR file:

• HFvalues(md=0).txt
• iso True: HFvalues(md=0).txt, HFisoAll.txt, HFisoLarge.txt
• matrix True: HFvalues(md=0).txt, HFisoAll.txt, HFisoLarge.txt, HFmatrix.txt
• md 1: HFvalues(md=1).txt