Getting started with the Defect Cross Sections code

Setup

First, you will need to have VASP set up on the machine you are working on. If it is already compiled on the machine, it is best to use that executable because it will be well-optimized for the specific machine structure. If not, work with the help desk to set up the required makefile.include to get VASP compiled.

To setup the defect cross sections code, clone the repo, then edit the parameters at the top of the main Makefile. Make sure to update the compilers f90 and mpif90 to the intel wrappers specific to your system.

To compile all of the code needed to run with VASP, run make all. This does not include compiling the QE code because it is deprecated. In the future, I would like to integrate reading the QE files into the current Export version. We have not had a need to implement the QE version right now because we ran into issues with doing HSE calculations with d-electrons in QE, so it has not been a focus. The feature can always be implemented in the future if needed.

Running the codes

The home page contains an overview of how the codes piece together, and the theory page contains a brief overview of the theory and how it relates to the codes. There are many choices to make in the VASP codes, and care must be taken to pass the right inputs into the codes in the correct order. It is highly recommended to review those pages before running the codes.

Once you have reviewed the overview pages to get a sense of how the codes work together, check out the individual documentation pages for detailed information on how to run each part needed for a capture calculation:

• VASP and Export
• EnergyTabulator
• Phonons
• PhononPP
• Zeroth-order capture
• First-order capture

Tutorial

As you are learning, it is helpful to run an example calculation. Check out the tutorial page on running a capture calculation on a triply-hydrogenated Si vacancy.