DFTTK documentation

Welcome to the DFTTK documentation. This section provides an overview of the project and its capabilities.

DFTTK (Density Functional ToolKit) is a flexible tool for automating density functional theory (DFT) calculations with VASP and storing results in MongoDB. It leverages Custodian for job submission and error handling, while PyMongo facilitates data storage and retrieval in MongoDB. DFTTK is developed openly on GitHub. The project is led by Nigel Hew (postdoctoral researcher) and Luke Myers (Ph.D. student) at the Phases Research Lab, Penn State.

What does DFTTK do?

Enumeration of Configurations

• Enumerates unique collinear magnetic configurations for a given structure.

VASP Workflows

• Performs convergence tests for cutoff energy (ENCUT) and k-points grid density (kppa).

• Computes free energy using the quasiharmonic approximation.

MongoDB Storage

• Stores and retrieves VASP input data and post-processed results in MongoDB.