PAW module problem
Just Got Here
12:04:35 AM PST - Wed, Dec 8th 2010
Hello,

I recently have been trying to use the PAW module in the plane-wave code to perform and geometry optimization calculation for anatase TiO2. However, when attempting the calculation I get an error message that states that there are no existing PAW basis sets available for Ti. Upon checking the paw default library ($NWCHEM_TOP/src/nwpw/libraryps/paw_default) I found that the library is empty. The documentation suggests that the PAW library should have basis sets for all the elements through the 3d transition metals. Am I looking under the wrong directory for the PAW basis sets or is the library empty or under development?

Thank you,

Chris

  • Guest -
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.

        1. 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

        1. Ti PAW file #####

Just Got Here
12:00:23 PM PST - Wed, Nov 16th 2011
the same question,I need Ca and Zn
thank u very much


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