Your First VASP Run - vsevolod-ivanov/Ivanov-Group-Wiki GitHub Wiki

About

This tutorial is meant to encourage you to be a bit more independent. Thus, not every detailed is spelled out, and not every command is given. It assumes that you have already finished the "Your First Job" tutorial. If you are confused about something, try to search for an answer elsewhere on this wiki, or use a google search BEFORE you ask for help!

Instructions

  1. Copy the tar gz file "si_test.tgz" from /projects/vtqm/Examples/ folder into your home directory and unzip it with the tar command:
cp /projects/vtqm/Examples/si_test.tgz . 

tar –zxvf si_test.tgz
  1. Use the cd command to go inside the folder you just unzipped "si_test", and the ls command to list the files inside.
cd si_test/

Inside you will find a job file and the 4 files needed to run an electronic structure calculation of silicon (INCAR, POSCAR, POTCAR, KPOINTS) using the VASP code. Please read about each of these files on the VASP wiki (ex: https://www.vasp.at/wiki/index.php/POTCAR ).

  1. Submit the job-gpu.sh script to the Slurm queue, and check the outputs once it finishes running. Once the VASP calculation is done (<10mins), there will be many more files in the folder. Read the VASP wiki to learn about each of them as well.