1.2.1. BVSE calculations

  1. Introduction

       Bond Valence Site Energy (BVSE) is used to calculate the ion migration barrier in ionic conductors

  2. Step-by-Step Guide

    Create a computing task following the steps below

    computational_workflow

    Fig. 1.5 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

      • You can upload a single cif structure file (with valence information) or pack multiple cif structure files (up to 50) into a zip format compression package for upload.

      • 包含化合价信息的cif结构文件。示例文件

    • Computing parameters

      Parameter name

      Parameter type

      Description

      Move ion

      ——

      Migration Ion

      Valence

      String（String）

      Computation Resolution

      Float(Float)

      Unit: Å, the default value is 0.1
    • Running Parameters:

      Currently no need to set, keep the default settings.

      Parameter name

      Parameter type

      Description

      Number of Core

      Positive integer (int)

      Number of computating threads, default is 8

  4. Computational Result Files

    • out.txt: results

    • Result.csv

    • XXX_BVSE.pgrid

    • XXX_BVSE.npy