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<div><font face="Arial"><span></span>Dear developers,</font></div><div><font face="Arial"><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> I want to</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> evaluate the definite integral \int {V(r) * rho(r) dr}, no</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">w I have output the total potential <i>V</i></span><i style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> </i><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> and charge density </span><i style="font-size: 10.5pt; line-height: 1.5; background-color: window;">rho </i><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">by the post process tool <i>pp.x</i> of Quantum Espresso. </span></font></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial">a) I am wondering whether the integral can be simply handled as \sum_i {V(i) * rho(i)} * volume / N, where volume of unit cell and N the size of array for V and rho. If no, any other formula?</font></span></div><div><font face="Arial"><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">b) Is the integral above equal to the sum of '</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">hartree contribution" and "</span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">xc contribution" in the stdout file? Or where can I find some information in the stdout file as benchmark data?</span></font></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial"> </font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial"> Any consideration will be gratefully appreciated.</font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial"><br></font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial"><br></font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial">Best regards!</font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial"><br></font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial">Jiqiang Li</font></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><font face="Arial">Fudan University, China</font></span></div><hr style="width: 210px; height: 1px; display: none;" color="#b5c4df" size="1" align="left">
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