VASP
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Link to section 'VASP License' of 'VASP' VASP License
The VASP team allows only registered users who have purchased their own license to use the software and access is only given to the VASP release which is covered by the license of the respective research group. For those who are interested to use VASP on Anvil, please send a ticket to ACCESS Help Desk to request access and provide your license for our verification. Once confirmed, the approved users will be given access to the vasp5 or vasp6 unix groups.
Please note, the license from Materials Design Inc is not accepted at this moment since we cannot verify the license information. If you hold a VASP license from Materials Design Inc, please check our user guide about build your own VASP below.
Prospective users can use the command below to check their unix groups on the system.
$ id $USER
If you are interested to purchase and get a VASP license, please visit VASP website for more information.
Link to section 'VASP 5 and VASP 6 Installations' of 'VASP' VASP 5 and VASP 6 Installations
The Anvil team provides VASP 5.4.4 and VASP 6.3.0 installations and modulefiles with our default environment compiler gcc/11.2.0 and mpi library openmpi/4.1.6. Note that only license-approved users can load the VASP modulefile as below.
You can use the VASP 5.4.4 module by:
$ module load gcc/11.2.0 openmpi/4.1.6
$ module load vasp/5.4.4.pl2
You can use the VASP 6.3.0 module by:
$ module load gcc/11.2.0 openmpi/4.1.6
$ module load vasp/6.3.0
Once a VASP module is loaded, you can choose one of the VASP executables to run your code: vasp_std, vasp_gam, and vasp_ncl.
The VASP pseudopotential files are not provided on Anvil, you may need to bring your own POTCAR files.
Here is an example of submit script for VASP simulations on Anvil.Link to section 'Build your own VASP 5 and VASP 6' of 'VASP' Build your own VASP 5 and VASP 6
If you would like to use your own VASP on Anvil, please follow the instructions for Installing VASP.6.X.X and Installing VASP.5.X.X.
In the following sections, we provide some instructions about how to install VASP 5 and VASP 6 on Anvil and also the installation scripts: