1#
2# $Id$
3#
4Comment: Pt pseudopotential parameters
5Comment: Relativistic TM, 5s, 5p and 5d in the valence, multiple s and p projectors, no semicore
6Comment: Pt(III) reference atom
7Comment: Developed by EJB on 11/5/2018
8Comment: Updated by EJB on 7/4/2019
9Comment:
10Comment: Pt Dimer (Sigma+ singlet)
11Comment:
12Comment: Method      re(Angstroms)  De(eV)   we(cm-1)
13Comment: LDA/100Ry
14Comment: BLYP/100Ry
15Comment: PBE/100Ry   2.30215
16Comment
17Comment: Pt Dimer (Sigma+ triplet)
18Comment
19Comment: Method      re(Angstroms)  De(eV)   we(cm-1)
20Comment: LDA/100Ry
21Comment: BLYP/100Ry
22Comment: PBE/100Ry   2.30088                 248.097
23Comment: Exp         2.34           3.71     259
24
25
26[lmax] 2
27[locp] 0
28[rlocal] 1.0
29[cutoff] 50.0
30
31<atom>
32Pt
3378.0 195.1 10 3
341 0   2.0
352 0   2.0
362 1   6.0
373 0   2.0
383 1   6.0
393 2  10.0
404 0   2.0
414 1   6.0
424 2   10.0
434 3   14.0
445 0   2.0
455 1   6.0
465 2   7.00
47<end>
48<solver> pauli                     <end>
49<pseudopotential>    troullier-martins <end>
50 <rcut>
51    0 1.12088
52    1 1.40200
53    2 2.40000
54    3 1.25000
55 <end>
56 <kb_expansion>
57   0  2
58   1  2
59 <end>
60<screening_cut> 0.40 <end>
61<comment> Parameterized Pt Troullier-Martin psp (5s5p5d6s6p projectors, 11/05/2018 by EJB) <end>
62
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66