DASP
Contents:
1 Introduction
2 Modules
3 Input
4 Output
5 Examples
6 Common Problems and Solutions
中文文档
DASP
DASP Manual
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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