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