Getting Started with VASP

First, have a look at the tutorials posted online:

If you have already taken Quantum, it may be interesting to take a look at the first 3 sessions as a refresher of what exactly is going on in the VASP calculations. If not, it is probably worth the look to better understand what the computations are actually doing, and how this package is different from ABINIT.

Session 1
First, download the file for Hands on Session 1, or use the command wget (e.g. for Hands on Session 1, terminal: wget The next step will be to unzip the .tgz file (terminal: gunzip Handson1.tgz). Now, the .tar file must be converted to the usable form of files (terminal: tar -xf Handson1.tgz). Now you should have the necessary files to work through the first tutorial.

Running VASP Calculations
To run a VASP computation, four types of files for the system in question are needed (INCAR, KPOINTS, POTCAR, and POSCAR). In the hands-on sessions, these have already been made up for you. Each file is responsible for a different type of information: POTCAR, which contains the information for the psuedopotentials for the atoms in the system; KPOINTS, which gives information on the k-points used and how the Brillouin zone is sampled; POSCAR, which contains the structural data; INCAR, which is responsible for "steering the calculations." Later on, these files will have to be created by the user; see Making VASP Files for more information. A key difference between these types of files and the ABINIT .in (input file) is that commenting out words or a line in VASP is accomplished by using the ! symbol, which prevents VASP from reading in anything to the right of that symbol on a given line. Its analogue in ABINIT is the # symbol. It is critically important not to get these two packages and their languages mixed up# (pun completely intended).
Now that all the files are in order, the job must be submitted to the NERSC queue. If you don't know what that means, click here Submission requires a .sub file, which for the VASP hands-on sessions should look like this:

#PBS -l nodes=1:ppn=8,walltime=00:30:00
#PBS -N vasp_test
#PBS -j oe
#PBS -q interactive
#PBS -A m1031

cd ~/VASP/session_1
module load vasp

mpirun -np 8 vasp

Right now, I don't know if a log file can be appended to the mpirun command as with ABINIT. More on that later, I guess

Working Through Session 1
Now, you should be able to work through Hands-on Session 1 of the VASP tutorials without much difficulty. The tutorial PDF can be found here.

Some important considerations:
You should not just run through the tutorials; it is more beneficial to work through the first 2 or three examples using the files given to you, and then try to re-create the necessary INCAR, POSCAR, and KPOINT files given the information on the PDF. It will help you to achieve a better grasp of the material.

Working through Session 2
Session 2 is important to complete, as it begins working with solid structures, such as face-centered cubic Si.

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