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added Ce and Lu paw...EJB

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ebylaska 2022-04-05 07:54:23 -07:00
parent b25677d368
commit 666fa83019
2 changed files with 131 additions and 0 deletions
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65
src/nwpw/libraryps/paw_default/Ce Normal file
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Comment:
Comment: PAW basis set generation file for Cerium
Comment: Fitted 04-05-22
Comment: by Eric Bylaska
Comment:
[psp_type] 4
[cutoff] 60.0
<comment> Parameterized Ce paw (4f5s5p5d5f6s6p projectors, 4/5/2022 by EJB) <end>
<atom_charge> 58.0
<orbitals>
14 1 3
1 0 2.00
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 10.00
4 0 2.00
4 1 6.00
4 2 10.00
4 3 1.00
5 0 2.00
5 1 6.00
5 2 1.00
6 0 2.00
6 1 0.00
5 3 0.00 1.00
6 2 0.00 1.00
7 0 0.00 1.00
<solver>
pauli
<grid>
25.0 3000 0.002
<paw_basis>
7
4 3 1.800
5 0 1.600
5 1 1.771
5 2 2.400
5 3 2.400
6 0 2.400
6 1 2.400
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 8.00
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
4
0 -5.5 0 1.2 300
1 -5.5 0 1.2 300
2 -5.5 0 1.2 300
3 -5.5 0 1.2 300

66
src/nwpw/libraryps/paw_default/Lu Normal file
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Comment:
Comment: PAW basis set generation file for Lutetium
Comment: Fitted 04-05-22
Comment: by Eric Bylaska
Comment:
[psp_type] 4
[cutoff] 60.0
<comment> Parameterized Lu paw (4f5s5p5d5f6s6p projectors, 4/5/2022 by EJB) <end>
<atom_charge> 71.0
<orbitals>
14 1 3
1 0 2.00
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 10.00
4 0 2.00
4 1 6.00
4 2 10.00
4 3 14.00
5 0 2.00
5 1 6.00
5 2 1.00
6 0 2.00
6 1 0.00
5 3 0.00 1.00
6 2 0.00 1.00
7 0 0.00 1.00
<solver>
pauli
<grid>
25.0 3000 0.002
<atomic_sphere_radius>
2.0
<paw_basis>
7
4 3 1.800
5 0 1.400
5 1 1.571
5 2 2.400
5 3 2.400
6 0 2.400
6 1 2.400
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 6.0
<compensation_charge_radius> 1.8
<nodal_constraint> on
<projector_method> vanderbilt
<scattering_test>
4
0 -5.5 0 1.2 300
1 -5.5 0 1.2 300
2 -5.5 0 1.2 300
3 -5.5 0 1.2 300