April 20, 2010 | Wahyu Setyawan and Stefano Curtarolo
The article discusses the high-throughput approach to band structure calculations, focusing on scientific and computational challenges and solutions provided by the framework AFLOW/ACONVASP. The key aspects of the method include standardization and robustness, with two scenarios considered: independent users generating databases in their own systems (off-line) and teamed users sharing computational information (on-line). The framework ensures automatic standardization for 14 Bravais lattices, primitive and conventional unit cells, and high-symmetry k-path coordinates in the Brillouin zones. For on-line tasks, an expandable web interface allows users to prepare and set up calculations following the proposed standards. Examples of band structures and LSDA+U parameters for Nd, Sm, and Eu are included. The article also addresses the challenges of high-throughput combinatorial searches, such as error handling and resource management, and provides detailed descriptions of the lattice vectors and k-point paths for various crystal structures.The article discusses the high-throughput approach to band structure calculations, focusing on scientific and computational challenges and solutions provided by the framework AFLOW/ACONVASP. The key aspects of the method include standardization and robustness, with two scenarios considered: independent users generating databases in their own systems (off-line) and teamed users sharing computational information (on-line). The framework ensures automatic standardization for 14 Bravais lattices, primitive and conventional unit cells, and high-symmetry k-path coordinates in the Brillouin zones. For on-line tasks, an expandable web interface allows users to prepare and set up calculations following the proposed standards. Examples of band structures and LSDA+U parameters for Nd, Sm, and Eu are included. The article also addresses the challenges of high-throughput combinatorial searches, such as error handling and resource management, and provides detailed descriptions of the lattice vectors and k-point paths for various crystal structures.