Getting Started

Installation

The VASP step is installed with the SEAMM Manager, and is probably already part of your SEAMM installation. To add it, or bring it up to date:

seamm-manager install vasp-step
seamm-manager update vasp-step

or use the Manager’s window. VASP itself is licensed software that you install yourself, so installing the step does not install VASP. Instead it creates ~/SEAMM/vasp.ini – or vasp.ini in whichever SEAMM installation you are working on – which tells SEAMM where VASP is and how to run it. An existing file is never changed.

Configuring VASP

Edit the [local] section of ~/SEAMM/vasp.ini to give the command lines for the three VASP executables. {NTASKS} is replaced by the number of MPI tasks SEAMM chooses for the calculation:

[local]
installation = local
code = mpiexec -np {NTASKS} /path/to/vasp/bin/vasp_std
gamma_code = mpiexec -np {NTASKS} /path/to/vasp/bin/vasp_gam
noncollinear_code = mpiexec -np {NTASKS} /path/to/vasp/bin/vasp_ncl

code is the standard build, used for most calculations; gamma_code is used when only the Gamma point is sampled, and noncollinear_code for non-collinear spin. Without a Gamma-only build SEAMM uses code instead, which gives the same results more slowly; non-collinear calculations need noncollinear_code.

If VASP comes from environment modules, give the modules to load and the executables’ names:

[local]
installation = modules
modules = VASP/6.5.1-foss-2024a
code = mpiexec -np {NTASKS} vasp_std
gamma_code = mpiexec -np {NTASKS} vasp_gam
noncollinear_code = mpiexec -np {NTASKS} vasp_ncl

Use srun -n {NTASKS} or whatever your site uses in place of mpiexec -np {NTASKS}. If the commands are not given but vasp_std (and vasp_gam and vasp_ncl) are on your PATH, SEAMM fills them in the first time it runs VASP. The file itself has comments explaining each option.

That should be enough to get started. For more detail about the functionality in this plug-in, see the User Guide.