pyVASP

• pyVASP-sql.py : Collect all VASP parameters and insert to database server
• pyVASP-band.py : Plot band structure using VASP results
• pyVASP-lattice.py : Optimized lattice size from VASP
• pyVASP-check.py : Scans your input files and looks for common errors
• pyVASP-geo.py : quickly get an overview of VASP geometry optimization runs
• pyVASP-freeID.py : List free JobID from SQL server
• pyVASP-list.py : List all output from SQL server compare to local file
• vasp.py : Getting parameter from VASP

SGE script

• SGE-GS.vasp : GS running script
• SGE-GW.vasp : GW running script

pymatgen

pymatgen (Python Materials Genomics) is open-source Python library for materials analysis. Pymatgen is structured in a highly object-oriented manner. Almost everything (Element, Site, Structure, etc.) is an object. Currently, the code is heavily biased towards the representation and manipulation of crystals with periodic boundary conditions, though flexibility has been built in for molecules.

• pmg-dos.py : Plots DOS using VASP results
• pmg-band.py : Plot band structure using VASP results
• pmg-c2p.py : Convert CIF format to POSCAR
• pmg-p2c.py : Convert POSCAR format to CIF

BASH script

• cif2pos.sh : Convert CIF format of structure into POSCAR format
• vibration.sh : Extract vibration info from OUTCAR, which can be further used by jmol for visualization.
• plotdist.sh : Supervises distant changes of structures in VASP optimization.

VTST tools

VTST (VASP Transition State Theory) designed to simulate the properties of systems at the atomic scale by VASP.

3 saddle point finding methods and 2 other tools have been implemented

ref : http://theory.cm.utexas.edu/vtsttools/

VASPKIT

VASPKIT is a postprocessing tool for VASP code.

ref : http://vaspkit.sourceforge.net

p4vasp

GUI-VASP Visualization Tool

ref : http://www.p4vasp.at/#/

VASP tools

Peter’s collection of small, but useful, VASP scripts. Some of these may be found on NSC’s computers by loading the “vasptools” module.

• vasp2cif.py : Convert POSCAR / POTCAR format into CIF format

ref : https://www.nsc.liu.se/~pla/vasptools/

ASE

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

ref : https://wiki.fysik.dtu.dk/ase/

Environments

• Macbook Air Mid 2012 (8GB ram)
• MacOS Catalina (10.15.4)
• python 3.8.2
• VS code 1.44.2
• VASP 5.4.1 / 5.4.4
• pymatgen 2020.4.2

Contact

http://ncn.kmitl.ac.th
Nanostructure Computational Network, KMITL
Email : kittiphong.am@kmitl.ac.th, nano@kmitl.ac.th