DASP Manual

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

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