1.1.4. Electrostatic Matching Analysis

1. Introduction

     This function utilizes the lattice matching algorithm to generate a series of Interfaces and then screen the Interface configuration by Ewald methods

2. Step-by-Step Guide

   Create a computing task following the steps below

   

   Fig. 1.4 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：

  • Two cif structure files containing valence information are required: base layer structure file base_layer_structure.cif and overlay layer structure file overlay_layer_structure.cif.

  • Please package the two files into one zip file for uploading.

  • 示例文件

• Computing Parameters：

  Parameters Name	Para Type	Description
  Method	——	Currently, there are five methods available for selection: Ewald_2D： Ewald_3D： Ewald_3DC*： Ewald3DC_planar_boundary： Ewald3DC_spherical_boundary：
  Number of atomic layers in the base layer	Positive Integer（Int）	Unit: Period
  Miller index x-axis coordinate of the base layer	Float（Float）
  Miller index y-axis coordinate of the base layer	Float（Float）
  Miller index z-axis coordinate of the base layer	Float（Float）
  Number of atomic layers in the covering layer	Positive Integer（Int）	Unit: Period
  Miller index x-axis coordinate of the overlay layer	Float（Float）
  Miller index y-axis coordinate of the overlay layer	Float（Float）
  Miller index z-axis coordinate of the overlay layer	Float（Float）
  Interface Area	Float（Float）	Unit: Ų
  Maximum Tolerance Length	Float（Float）	Default value is 0.1
  Interface Spacing Step Size	Float（Float）	Spacing varies between 2.5 Å and 4 Å, with a default value of 2.5

• Running Parameters

  Currently no need to set, keep the default settings.

  Parameters Name	Para 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

1. Computational Result Files

   • out.txt: results

   • substrate_sp.cif

   • file_sp.cif

   • hetero_sp.cif