1.1.1. Calculation of Madelung constant of structural sites

  1. Introduction

      As a classical method for calculating long-range interactions, the Ewald technique decomposes the electrostatic energy into long-range and short-range terms, by calculating two terms in the real space and the reciprocal space, respectively, which results in rapid convergence of the summation.

  2. Step-by-Step Guide

    Create a computing task following the steps below

    computational_workflow

    Fig. 1.1 computational_workflow


    • step 1. Create a new task: Enter the name and description of the computing task on the corresponding page, click the “OK” button to complete the creation of the computing task; click the “Cancel” button to clear the input content

    • step 2. Upload files: Follow the instructions on the corresponding page to upload computing input files.

      Attention:

      • Please make sure to name computing input files in English!

      • If you need to upload multiple computation input files, please compress them into a zip file and upload the zip file.

    • step 3. Set computation parameters: Set computation parameters according to the prompts on the corresponding page.

    • step 4. Set runtime parameters: Currently, no need to set runtime parameters, keep the input box at default settings.

    • step 5. Save computation task: Complete the creation of the computation task and add it to the computation project. On the redirected page, you can choose

      • Continue adding computation tasks: Add a new computation task

      • View Project: View details of the current pending computational project

  3. Parameter description

    • Input file：

      包含化合价信息的cif结构文件。示例文件

    • Computing Parameters：

      Parameters Name

      Parameters Type

      Description

      Function

      ——

      When calculating the Madelung constant of lattice sites, the madelung_potential function is used by default.

      Method

      ——

      Currently, there are five methods available for selection:

      • Ewald_2D：

      • Ewald_3D：

      • Ewald_3DC*：

      • Ewald3DC_planar_boundary：

      • Ewald3DC_spherical_boundary：

      Fractional Coordinate x

      Float（Float）

      Fractional Coordinate x

      Fractional Coordinate y

      Float（Float）

      Fractional Coordinate y

      Fractional Coordinate z

      Float（Float）

      Fractional Coordinate z
    • Running parameters:

      Currently no need to set, keep the default settings.

      Parameters Name

      Parameters Type

      Description

      Machine Name

      String（String）

      Machine name, default is machine01

      Number of Core

      Positive integer（Int）

      Number of Compute cores, default is 1

      Number of Process

      Positive integer（Int）

      Number of Computing processes, default is 1

  4. Computational Result Files

    • out.txt: results