高对称点选择.pdf

Computational Materials Science 49 (2010) 299–312 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevi /locate/commatsci High-throughput electronic band structure calculations: Challenges and tools Wahyu Setyawan a, Stefano Curtarolo a,b,* a Dept. of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA b Dept. of Physics, Duke University, Durham, NC 27708, USA a r t i c l e i n f o a b s t r a c t Article history: The article is devoted to the discussion of the high-throughput approach to band structures calculations. Received 16 April 2010 We present scientific and computational challenges as well as solutions relying on the developed frame- Accepted 4 May 2010 work (Automatic Flow, AFLOW/ACONVASP). The key factors of the method are the standardization and Available online 15 June 2010 the robustness of the procedures. Two scenarios are relevant: (1) independent users generating databases in their own computational systems (off-line approach) and (2) teamed users sharing computational Keywords: information based on a common ground (on-line approach). Both cases are integrated in the framework: High-throughput for off-line approaches, the standardization is automatic and fully integrated for the 14 Bravais lattices, Combinatorial materials science