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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 1:37:02 PM PST - Thu, Jan 10th 2013 |
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The following rtdb variables
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
are used to tell the code how to format the psps to the planewave grid. Setting nwpw:kbpp_ray tells the code to calculate the 1d Bessel transforms on to a 1d grid and then using interpolation to the planewave grid. The reason for doing this is that it's faster than the default. Setting nwpw:kbpp_filter causes the formatting to damp the psp Fourier coefficients near the Fermi sphere. This option is useful for optimizing unit cells where the plane-wave basis set changes from one geometry step to the next.
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