MoseyQAQ / Compu.Chem.scripts

useful scripts in VASP.

Useful scripts in VASP

Please contact me if you have any problem. Email: [e-mail]

1. nebgen.py

Description: A initial strcture generator for the NEB calculations. Both LST and IDPP method are supported. This script is based on ASE package.

Usage:

python3 nebgen.py -i init_structure_file end_structure_file -m IDPP -n 4

Options:

• -i: specify 2 structures
• -m: specify the method used, 'IDPP' and 'Li' are supported.
• -n: number of structures being generated.

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2. bader_new.py

Description: A script for exporting the result of bader chage analysis (ACF.dat) to a .xsd file. This script is based on ASE package.

Required input files:

• CONTCAR
• POTCAR
• ACF.dat

Usage:

> python3 bader_new.py 
ZVAL = [X, X, X]
ATOM = [Y, Y, Y]
Please Check!
The average charge = [Z, Z, Z]

The charge information obtained from Bader analysis will be written to a Materials Studio (.xsd) file automatically. Meanwhile, a "bader_data.csv" will be generated, which contains the charge information of each atom and the average charge of each element.

A detailed tutorial of this script may be found in: http://www.aleeqaq.cc/posts/2023/blog-6

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3. slow-growth.py

Description: Analyzer for slow-growth data generated by VASP.

Example:

> ls 
REPORT
> python3 slow-growth.py
3910 frames are found.
Energy Barrier: 1.5107054134975018 eV.
The data has been written to the slow-growth.csv.
> ls 
slow-growth.csv

You can open this script in any text editor and modify it.

Options in this script:

• PLOT = True (Whether to visualize data automatically, matplotlib is used.)
• input_file = "REPORT" (The name of the input file. Only the VASP format "REPORT" file is supported)
• output_file = "slow-growth.csv" (The name of the output file)
• output_img ="slow-growth.png" (The name of the output image. This option only works when "PLOT = True")

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4. parsedpgen.py

Description: For parsing the log file of the dpgen (dpgen.log), and visualize the data.