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Manual Pseudopotentials and orbitals Examples

 

4.1 Basis sets

 

In ABACUS, there are 3 types of basis set choices:
1. PW

     Plane wave basis.
2. LCAO

     Localized atomic-orbital basis; these systematically improvable atomic orbitals are generated with a tool called SIAO (see Sec. 4.1.1).
3. LCAO_in_PW
    Expand the atomic basis in terms of plane waves, and use plane-waves techniques to construct the Hamiltonian matrix, but solve the eigenvalue     problem within the LCAO basis set.


In the INPUT file, the keyword basis type controls what basis type to use.
1. PW: basis_type = pw
2. LCAO: basis_type = lcao
3. LCAO_in_PW: basis_type = lcao_in_pw

 

The default value of basis type is pw. When choosing lcao or lcao_in_pw, the user should prepare atomic orbitals first.

 

 

 

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