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Manual Pseudopotentials and orbitals Examples

 

3.1.5 The numerical orbital file

 

‘Si_lda_8.0au_50Ry_2s2p1d’ is a numerical orbital file of the Si element. The name indicates that this particular atomic basis set is generated using the LDA pseudopotential, with an energy cutoff of 50 Rydeberg and a radius cutoff of 8.0 Bohr. Furthermore, this is a DZP (double ξ orbitals + one polarized orbital) basis, containing two s functions, two p functions, and one d function. The orbital file begins with basic information like

 

---------------------------------------------------------------------------
Element Si
Energy Cutoff(Ry) 50
Radius Cutoff(a.u.) 8
Lmax 2
Number of Sorbital--> 2
Number of Porbital--> 2
Number of Dorbital--> 1
---------------------------------------------------------------------------
SUMMARY END
...

 

ABACUS provide atomic basis sets of different accuracy levels(low, medium and high) in directory $ABACUS_DIR/data/elements/ . Users can generate basis themselves, and the procedure to do so will be introduced in detail in Sec. 4.1.1. The filename and location should be set correctly in the STRU file.

 

 

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