Troullier-Martins psp added for Hf. Parameters based on Teter's TM table. Parameters: <atom> Hf 72.0 178.0 12 2 1 0   2.0 2 0   2.0 2 1   6.0 3 0   2.0 3 1   6.0 3 2  10.0 4 0   2.0 4 1   6.0 4 2   10.0 5 0   2.0 5 1   6.0 4 3   14.0 5 2   2.0 6 0   2.0 <end> <pseudopotential>       troullier-martins <end> <semicore> 1.842 <end> <rcut>    0 2.646    1 3.2733808    2 2.483606 <end>
Troullier-Martins psp added for Hf. Parameters based on Teter's TM table.
Parameters:
<atom>
Hf
72.0 178.0 12 2
1 0   2.0
2 0   2.0
2 1   6.0
3 0   2.0
3 1   6.0
3 2  10.0
4 0   2.0
4 1   6.0
4 2   10.0
5 0   2.0
5 1   6.0
4 3   14.0
5 2   2.0
6 0   2.0
<end>
<pseudopotential>       troullier-martins <end>
<semicore> 1.842 <end>
<rcut>
   0 2.646
   1 3.2733808
   2 2.483606
<end>


....EJB



rangsimanketkaew/NWChem