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How DION in the POTCAR was calculated

Posted: Tue Dec 01, 2009 6:14 pm
by ykent
I tried using the following way to calculate the DION provided by the POTCAR file but get different result. Can any one tell me exactly how it should be calculated?
My way:
DION(CH1,VH2)=SUM(P%WAE(:,CH1)*P%WAE(:,CH2)*P%R%SI*
(V_coulomb(Z_nuclear+P%RHOAE)-P%POTAE))
-SUM(P%WPS(:,CH1)*P%WPS(:,CH2)*P%R%SI*
(P%POTPSC-P%POTAE))
+SUM((d(P%WAE(:,CH1))/dr*d(P%WAE(:,CH2))/dr+
P%WAE(:,CH1)*P%WAE(:,CH2)*L(L+1)
/P%R%R^2)*P%R%SI)*HSQDTM
-SUM((d(P%WPS(:,CH1))/dr*d(P%WPS(:,CH2))/dr+
P%WPS(:,CH1)*P%WPS(:,CH2)*L(L+1)
/P%R%R^2)*P%R%SI)*HSQDTM
Thanks for your help.

Re: How DION in the POTCAR was calculated

Posted: Wed Sep 04, 2024 2:09 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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