1
Template Oriented Atomic Simulation Toolkit (TOAST): A python-based automatic framework for high-throughput electronic structure calculations Title of Research Topics Junko Hosoya, Masao Arai, Nobutaka Nishikawa, Isao Kuwajima and Yibin Xu 国立研究開発法人物質・材料研究機構 National Institute for Materials Science Template Oriented Atomic Simulation Toolkit Data Platform Group Template Oriented Atomic Simulation Toolkit Introduction Framework of TOAST Overview of TOAST Figure 1. Framework of TOAST. It supports three first-principles (FP) electronic structure calculations packages. The unified setup of computational environment, job manager, calculation parameters and workflows are predefined in several template files. A customized Python library implements the conversion of CIF file to input files of FP calculations, the generation of job script, the job launching and the data parsing and post-processing. Calculations workflows in TOAST (a) (b) (c) Figure 3. Examples of predefined workflows of FP calculations in TOAST. In the self-consistent field (SCF) calculation, the total energy and charge density will be obtained. (d) (e) Figure 2. Overview of TOAST. The python script files: ac-setup.py and ac-calc.py for job submission of the calculations of many and single compound(s), respectively. Requirements of runtime environment Application example of TOAST Linux OS system; Python 3.x or 2.x, numpy 1.x; FP electronic structures calculations packages: VASP (5.3.5 and 5.4.1), Quantum Espresso (6.0) and ABINIT (8.0.8b) Gnuplot for band structure, density of states and Brillouin zone visualization; Jmol, VESTA, or Xcrysden for structure, charge density, Brillouin zone and Fermi surface visualization; Support PBS Pro/Torque, and GridEngine job scheduling systems Generate electronic structure data for CompES-X database. High-throughput calculations of ternary borides to search superhard ultra-incompressible materials. (a) (b) (c) (d) (e) (f) (g) Figure4. (a) Relaxed structure, (b) charge density plot of (002) plane, (c) total density of states, (d) Brillouin zone, (e) band structure, (f) elastic constants (C ij in GPa) and (g) bulk modulus K, shear modulus G, Young’s modulus Y and isotropic Poisson ratio ν of OsW 2 B 2 . Aim of TOAST: A tool to generate data contents of CompES-X database; A tool of automated first-principles electronic structures calculations for high-throughput computational screening of materials; A tool of MI 2 I data platform; Python language used as runtime environment. [email protected]

Calculations workflows in TOAST - NIMS...Calculations workflows in TOAST (a) (b) (c) Figure 3. Examples of predefined workflows of FP calculations in TOAST. In the self-consistent

  • Upload
    others

  • View
    18

  • Download
    0

Embed Size (px)

Citation preview

Page 1: Calculations workflows in TOAST - NIMS...Calculations workflows in TOAST (a) (b) (c) Figure 3. Examples of predefined workflows of FP calculations in TOAST. In the self-consistent

Template Oriented Atomic Simulation Toolkit (TOAST): A python-based automatic framework for high-throughput electronic structure calculations

Title of Research Topics

Junko Hosoya, Masao Arai, Nobutaka Nishikawa, Isao Kuwajima and Yibin Xu

国立研究開発法人物質・材料研究機構National Institute for Materials Science

Template Oriented Atomic Simulation Toolkit

Data Platform Group

Template Oriented Atomic Simulation Toolkit

Introduction

Framework of TOAST

Overview of TOAST

Figure 1. Framework of TOAST. It supports three first-principles (FP)electronic structure calculations packages. The unified setup ofcomputational environment, job manager, calculation parametersand workflows are predefined in several template files. Acustomized Python library implements the conversion of CIF file toinput files of FP calculations, the generation of job script, the joblaunching and the data parsing and post-processing.

Calculations workflows in TOAST(a) (b) (c)

Figure 3. Examples of predefined workflows of FP calculations in TOAST. In the self-consistent field (SCF) calculation, the total energy and charge density will be obtained.

(d) (e)

Figure 2. Overview of TOAST. The python script files: ac-setup.py and ac-calc.py for job submission of the calculations of many and single compound(s), respectively.

Requirements of runtime environment

Application example of TOAST

Linux OS system;Python 3.x or 2.x, numpy 1.x;FP electronic structures calculations packages: VASP (5.3.5 and 5.4.1), Quantum Espresso (6.0) and ABINIT (8.0.8b)Gnuplot for band structure, density of states and Brillouin zone visualization;Jmol, VESTA, or Xcrysden for structure, charge density, Brillouin zone and Fermi surface visualization;Support PBS Pro/Torque, and GridEngine job scheduling systems

Generate electronic structure data for CompES-X database.High-throughput calculations of ternary borides to search superhard ultra-incompressible materials.

(a) (b) (c)

(d) (e)(f) (g)

Figure4. (a) Relaxed structure, (b) charge density plot of (002) plane, (c) total density of states, (d) Brillouin zone, (e) band structure, (f) elastic constants (Cij in GPa) and (g) bulk modulus K, shear modulus G, Young’s modulus Y and isotropic Poisson ratio ν of OsW2B2.

Aim of TOAST: A tool to generate data contents of CompES-X database; A tool of automated first-principles electronic structures

calculations for high-throughput computational screening of materials;

A tool of MI2I data platform; Python language used as runtime environment.

[email protected]