Technical question with P%PSPRNL and P%WPS
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ykent
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Technical question with P%PSPRNL and P%WPS
Hi, I have a question about P%PSPRNL and P%WPS in the POTCAR. As far as I understand, the dot product between projector function p~ and partial wave phi~ should be delta function. So the radial integration between P%PSPRNL and P%WPS with same angular momentum should be a delta function, too. I checked it numerically for pawpot for carbon, ans it gives me some value, for instance, around 2., 50. I do notice that the RMAX for WPS and PSPRNL is different(should have same unit?). Am I wrong conceptually? x)
Last edited by ykent on Thu Oct 02, 2008 8:26 pm, edited 1 time in total.
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ykent
- Newbie
- Posts: 3
- Joined: Sat Jun 17, 2006 2:26 pm
Technical question with P%PSPRNL and P%WPS
Just find the answer by myself. PSPRNL is given as R_l(r) instead of rR_l(r). Thanks.
Last edited by ykent on Thu Oct 02, 2008 9:46 pm, edited 1 time in total.