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makeSPINfile

Overview

code to make SPIN file using CHG file

Features

Reads CHG file for structure information, grid dimensions, and extracts the second set of spin density data.

Outputs this information into new file SPIN.vasp with the same format as CHG file.

The default input file is the CHG file but user can choose a different file using -chg

VASP

The CHG file is created from the program VASP.

For more information on CHG, see: https://www.vasp.at/wiki/CHG

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

Vesta examples

SiH3

CHG:

image

SPIN:

image

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code to make SPIN file using CHG file

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