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ABACUS
v3.0.0
Quick Start
Easy Installation
Two Quick Examples
Brief Introduction of the Input Files
Advanced
Advanced Installation Options
Running SCF
Basis Set and Pseudopotentials
Geometry Optimization
Molecular Dynamics
Electronic Properties and Outputs
Extracting Band Structure
Calculating DOS and PDOS
Mulliken Charge Analysis
Extracting Electrostatic Potential
Extracting Wave Functions
Extracting Charge Density
Extracting Hamiltonian and Overlap Matrices
Extracting Density Matrices
Berry Phase Calculation
Interfaces to Other Softwares
Detailed Introduction of the Input Files
Citing ABACUS
How to Cite
Developing Team
Development team
Contributing to ABACUS
Contributing to ABACUS
ABACUS
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Electronic Properties and Outputs
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Electronic Properties and Outputs
Extracting Band Structure
Calculating DOS and PDOS
DOS
PDOS
Mulliken Charge Analysis
Extracting Electrostatic Potential
Extracting Wave Functions
wave function in G space
wave function in real space
Extracting Charge Density
Extracting Hamiltonian and Overlap Matrices
out_mat_hs
out_mat_hs2
get_S
examples
Extracting Density Matrices
Berry Phase Calculation
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v: v3.0.0
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