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adding Nd psp and paw...EJB

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ebylaska 2022-04-03 20:08:23 -07:00
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commit 2c30bac2b7
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62
src/nwpw/libraryps/paw_default/Nd Normal file
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Comment:
Comment: PAW basis set generation file for Neodymium
Comment: Fitted 04-03-22
Comment: by Eric Bylaska
Comment:
[psp_type] 4
[cutoff] 60.0
<comment> Parameterized Nd paw (4f5s5p5d5f6s6p projectors, 4/2/2022 by EJB) <end>
<atom_charge> 60.0
<orbitals>
13 2 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 4.00
5 0 2.00
5 1 6.00
6 0 2.00
6 1 0.00
5 2 0.00
5 3 0.00 1.00
6 2 0.00 1.00
7 0 0.00 1.00
<solver>
pauli
<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 1.800
6 1 2.400
<atomic_sphere_radius>
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> 3.00
<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

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src/nwpw/libraryps/pspw_default/Nd Normal file
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#
# $Id$
#
Comment: Neodymium pseudopotential parameters
Comment: Relativistic TM, quadratic semicore,P rojectors: 4f 5s 5p 5d 6s 6p
Comment: Fitted 04-03-22
Comment: by Eric Bylaska
Comment:
<comment> Parameterized Nd TM psp (4f5s5p5d6s6p projectors, 4/2/2022 by EJB) <end>
[lmax] 3
[locp] 0
[rlocal] 1.0
[cutoff] 75.0
<atom>
Nd
60.00 144.242 9 4
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 3.98
5 0 2.00
5 1 6.00
5 2 0.02
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 1.618000
1 1.828000
2 4.213000
3 1.403000
<end>
<kb_expansion>
0 2
1 2
3 2
<end>
<semicore> 0.900 <end>
<semicore_type> quadratic <end>
<screening_cut> 0.10 <end>