| 12:04:35 AM PST - Wed, Dec 8th 2010 |
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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
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