JTH PAW atomic datasets for element Arsenic (As)

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. However, they are provided without warranty. They are recommended for use, but they have to be tested again by users.
Some reference results are given here.

 

Status: recommended
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar] 3d10 4s2 4p3
Augmentation radius: 2.10 a.u.
Delta factor: Δ-value= 0.479 meV, Δ1-value= 0.929 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar] 3d10 4s2 4p3
Augmentation radius: 2.10 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar 3d10] 4s2 4p3
Augmentation radius: 2.10 a.u.
Delta factor: Δ-value= 0.557 meV, Δ1-value= 1.080 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar 3d10] 4s2 4p3
Augmentation radius: 2.10 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)


Following datasets are "light" versions with less radial points
Status: light
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar] 3d10 4s2 4p3
Augmentation radius: 2.10 a.u.
Delta factor: Δ-value= 0.347 meV, Δ1-value= 0.676 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar 3d10] 4s2 4p3
Augmentation radius: 2.10 a.u.
Delta factor: Δ-value= 0.559 meV, Δ1-value= 1.083 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar] 3d10 4s2 4p3
Augmentation radius: 2.10 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar 3d10] 4s2 4p3
Augmentation radius: 2.10 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)


 

 

Last modification: Dec 1, 2025
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