nuistcz / supercharge

A tool for merging or extending CHGCAR of VASP

SuperCharge

A tool for merging or extending CHGCAR of VASP

Introduction

Three python scripts were included.

• BaderMerge.py
• PoscarExtend.py
• SuperCharge.py SuperCharge.py has covered all of the functions needed.

Goals

To extend the potentials in CHGCAR as a S1*S2*S3 times. The original matrix was Na*Nb*Nc and final matrix will be S1Na*S2Nb*S3Nc. If the atoms selected is not 'All', the atoms selected will be calculated from Bader files and output same as a S1Na*S2Nb*S3Nc matrix.

Rely

To run the script, please check the related packages of Python:

• Python 3.6.5 (Recommended)
• Pandas
• numpy

The necessary files must exist with the script in the same foloder:

• CHGCAR
• parameter.txt
• BvAt00xx.dat (Bader files if atoms selected is not 'All')

Parameter format

All of the parameters was included in the file parameter.txt. It has the following format:

• (LINE#1) S1 S2 S3
• (LINE#2) all/list/range

If second line is 'list':

• (LINE#3) atom number1
• (LINE#4) atom number2
• ...

If second line is 'range':

• (LINE#3) Axis (x/y/z)
• (LINE#4) minium number
• (LINE#5) maxium number

Example

2 3 1
range
0
0.5

Output

Two files will be generated from the script:

• CHGCAR.new
• POSCAR.new

Usage

python SuperCharge.py