| 5:08:44 PM PST - Tue, Jan 11th 2011 |
|
This paw_default directory shouldn't be empty. However, it looks like the Ti potential isn't in the 6.0 release. So you should include the following paw potential file in the paw_default directory.
- Ti PAW file #####
Comment:
Comment: PAW basis set generation file for Titanium
Comment:
[psp_type] 4
<atom_charge> 22.0
<orbitals>
7 1 1
1 0 2.0
2 0 2.0
2 1 6.0
3 0 2.0
3 1 6.0
3 2 2.0
4 0 2.0
4 1 0.0
4 2 0.0 0.1
<paw_basis>
6
3 0 2.0
3 1 2.0
3 2 2.0
4 0 2.0
4 1 2.0
4 2 2.0
<ref_potential_matching_radius> 2.0
<ref_potential_at_zero> -3.5
<compensation_charge_radius> 1.5
<nodal_constraint> on
<projector_method> blochl
<scattering_test>
3
1 -2.5 -1.5 1.8 300
0 -1.5 0.5 1.8 300
2 -0.5 0.5 1.8 100
- Ti PAW file #####
|