Technical question with P%PSPRNL and P%WPS

Queries about input and output files, running specific calculations, etc.


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ykent
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Technical question with P%PSPRNL and P%WPS

#1 Post by ykent » Thu Oct 02, 2008 8:26 pm

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.

ykent
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Posts: 3
Joined: Sat Jun 17, 2006 2:26 pm

Technical question with P%PSPRNL and P%WPS

#2 Post by ykent » Thu Oct 02, 2008 9:46 pm

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.

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