1#
2# $Id$
3#
4Comment: Zr pseudopotential parameters
5Comment: Fitted 12-28-04
6Comment: by E.J. Bylaska, somewhat based on Khein and Allens' TM database
7Comment: relativistic TM, quadratic semicore
8Comment: This potential NEEDS TESTING!!!
9
10
11[lmax] 2
12[locp] 0
13[rlocal] 1.0
14<atom>
15Zr
1640.0 91.0 8 3
171  0      2.00
182  0      2.00
192  1      6.00
203  0      2.00
213  1      6.00
223  2     10.00
234  0      2.00
244  1      6.00
255  0      2.00
264  2      1.99
275  1      0.01
28<end>
29<solver>          pauli         <end>
30<pseudopotential> troullier-martins    <end>
31<rcut>
32   0   2.8182005
33   1   3.3994115
34   2   2.5183299
35<end>
36
37<semicore> 2.32   <end>
38<semicore_type> quadratic <end>
39