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Manual Pseudopotentials and orbitals Examples

 

User’s Guide for ABACUS

 

 

 

 

The ABACUS team October, 1, 2015 (v1.0.0)

You can click here to download the full PDF.

 

1 Introduction


2 Obtaining and installing ABACUS
        2.1 How to obtain ABACUS
        2.2 Structure of the program
        2.3 Installation
                  2.3.1 Prerequisites
                  2.3.2 Building the program


3 Quick Start Quide
       3.1 Input files
                  3.1.1 The INPUT file
                  3.1.2 The STRU file
                  3.1.3 The KPT file
                  3.1.4 The pseudopotential file
                  3.1.5 The numerical orbital file
       3.2 Running the program
       3.3 Output files
       3.4 Specific Examples
                  3.4.1 Basic calculation with the PW basis set
                  3.4.2 Basic calculations with the LCAO basis set


4 Main Features and Functionalities
       4.1 Basis sets
                  4.1.1 Orbital generation
       4.2 Pseudopotentials
       4.3 Boundary conditions and k-points
       4.4 Kohn-Sham solver
       4.5 Exchange-correlation functionals
                  4.5.1 LDA and GGAs
                  4.5.2 DFT + dispersion calculations
       4.6 Electronic structure calculations

                  4.6.1 Ground-state energy and charge-density calculation
                  4.6.2 DOS, wave functions
                  4.6.3 Band structure
                  4.6.4 Magnetic properties
       4.7 Force calculation and structure relaxation
       4.8 Molecular dynamics


5 Appendix: List of Keywords
       5.1 List of input variables

 

Bibliography

 

 

 

 

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