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added Yb TM psp...EJB

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ebylaska 2022-04-01 11:21:48 -07:00
parent 4d5a1e96ab
commit a6cdaafda5
1 changed files with 49 additions and 0 deletions
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src/nwpw/libraryps/pspw_default/Yb Normal file
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#
# $Id$
#
Comment: Yb pseudopotential parameters
Comment: Relativistic TM, quadratic semicore
Comment: Fitted 03-31-22
Comment: by Eric Bylaska
<comment> Parameterized (E. Bylaska 3-31-22) TM psp <end>
[lmax] 3
[locp] 0
[rlocal] 1.0
[cutoff] 75.0
<atom>
Yb
70.00 173.054 9 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
<end>
<solver> pauli <end>
<pseudopotential> troullier-martins <end>
<rcut>
0 1.618000
1 1.828000
2 1.213000
3 1.203000
<end>
<kb_expansion>
0 2
1 2
<end>
<semicore> 0.800 <end>
<semicore_type> quadratic <end>
<screening_cut> 0.10 <end>