I am Masters student with specialization in Battery Field and Simulations. I want to know how to start studying First Principle calculation and how to perform first principle calculations using VASP.
Hello Mukarram Ali ,
To use VASP, you first need a license to use the software (the software is not free). Then I suggest you book mark the following site :
https://cms.mpi.univie.ac.at/vasp/vasp/Contents.html
This site gives an overview of what VASP does, what files it requires as input, and what its variables mean. Then, you can start with a simple DFT calculation by looking at any number of online tutorials on how to run VASP. For example:
https://icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf
There are plenty of tutorials and PowerPoint presentations posted online from the VASP group that you can find by Googling. These will give you access to many other features of VASP.
A very basic calculation requires 4 input files. The INCAR file (telling VASP what type of calculation you want to run), POSCAR (A file containing information on the simulation cell), POTCAR (the pseudopotential file) and finally the KPOINTS file (this defines the k-point mesh). With these files in the same directory, you can start your calculations.
Good luck!
-Nick
To visualize VASP input (INCAR) and output (CONTCAR) you can use VESTA which is free and easy to learn. To learn more about VASP you can use Vaspwiki source too: https://www.vasp.at/wiki/index.php/The_VASP_Manual
Thank you!!
Dr. Nicholas Pike, Dr. Behnam Farid and Narges Masoumi with your insightful and helping answers.
I highly recommend the book by Sholl/Steckel
DFT - a practical introduction.
Has lots of examples you can work out and teaches you the practical things you need to know.
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