Fig. 8: High throughput DFT workflow.
From: A high-throughput framework and database for twisted 2D van der Waals bilayers
Overview of the dedicated SAMBA module for high-throughput Density Functional Theory calculations. I) Automatic generation of VASP input files (POTCAR, INCAR, KPOINTS, job run) from the generated bilayer POSCAR files. II) Structural optimization performed in three stages: z-scan (to estimate equilibrium interlayer separation), xy-scan (to explore the in-plane potential energy surface for lateral sliding), and full relaxation. III) Electronic structure calculations, including Self-Consistent and Non-Self-Consistent Field, Density of States, and Bader’s Charge calculations. IV) Analysis of raw VASP output files via the open-source post-processor VASProcar code. V) Extraction and organization of relevant information into .json files, including structural parameters, symmetry analysis, twist angle, and key electronic properties. VI) Integration of the structured data into the database hosted on the INCT Materials Informatics platform (midb.cloud).
