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.
How DION in the POTCAR was calculated
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ykent
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How DION in the POTCAR was calculated
Last edited by ykent on Tue Dec 01, 2009 6:14 pm, edited 1 time in total.
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support_vasp
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Re: How DION in the POTCAR was calculated
Hi,
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