警告

Dear valued customer,

Hello! Due to recent changes in the Material Project database API, there is a high probability of errors occurring when using the TSC module in DASP 2022B to call the mp_api for stability assessments. We are currently conducting urgent adjustments and testing, and we plan to fix and enhance the TSC module in next version. We strongly recommend that you refrain from using the TSC module in DASP 2022B (dasp 2).

We sincerely apologize for any inconvenience and trouble this may have caused you. We deeply appreciate your understanding.

DASP Manual

DASP 2022B has released, for more information, please refer to the simplified Chinese version of the manual.

Contents：

• 1 Introduction
  • 1.1 What is DASP
  • 1.2 Calculation flow
  • 1.3 Operating environment requirements
  • 1.4 Scope of use
  • 1.5 Bibliography
• 2 Modules
  • 2.1 PREPARE Module
  • 2.2 TSC Module
  • 2.3 DEC Module
  • 2.4 DDC Module
  • 2.5 CDC Module
• 3 Input
  • 3.1 The template of dasp.in
  • 3.2 System management
  • 3.3 TSC parameters
  • 3.4 DEC parameters
  • 3.5 DDC parameters
  • 3.6 CDC parameters
• 4 Output
  • 4.1 Output of PREPARE module
  • 4.2 Output of TSC module
  • 4.3 Output of DEC module
  • 4.4 Output of DDC module
  • 4.5 Output of CDC module
• 5 Examples
  • 5.1 The calculations of intrinsic defects in CdTe
  • 5.2 The calculations of intrinsic defects in HfO2
  • 5.3 The Defect calculations for H-doped Ga2O3
  • 5.4 The calculation of intrinsic defect in ZnGeP2
  • 5.5 Rapid prediction of the stability of double perovskite materials
• 6 Common Problems and Solutions
  • 6.1 DASP related
  • 6.2 Relevant issues in VASP calculation