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I am trying to find the d-band center of pdos data generated using quantum espresso 6.8. I'm aware that this maybe calculated by the formula:

$$ \frac{\int_{-\infty}^\infty E \cdot \textrm{pdos}(E)dE}{\int_{-\infty}^\infty \textrm{pdos}(E)dE} \tag{1}$$

I tried XMgrace as suggested here but was not able to do it. Is there a way to use this formula using MatLab, or any other software to integrate the pdos curve (maybe a piece of code)? Any help would be appreciated :)

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    $\begingroup$ if you have E and pdos(E) data, you can use trapz function in matlab to integrate numerator and denominator of equation. mathworks.com/help/matlab/ref/trapz.html $\endgroup$
    – Pranav kumar
    Feb 5, 2022 at 15:26
  • $\begingroup$ That worked. Thank you @pranavkumar $\endgroup$
    – ansonthms
    Feb 6, 2022 at 3:05
  • $\begingroup$ @pranavkumar Can you turn that into an answer? $\endgroup$
    – Nike Dattani
    Mar 2, 2022 at 19:17
  • $\begingroup$ @pranavkumar Nike has a good point. If you can provide even a little more detail about this process, an answer is much more visible for future users (and much less likely to disappear than a comment). $\endgroup$
    – Tyberius ♦
    Mar 2, 2022 at 20:07

1 Answer 1

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Numerical integration for evenly-spaced data can be performed using trapz function in MATLAB. Here infinite integration can assumed to integrate between extrema of data.

d_center=trapz(E,P)/trapz(E)

Trapezoidal rule of integration

$\int_{a}^{b}f(x)dx=\frac{b-a}{2N}( f(x_{1})+2f(x_{2})...+2f(x_{n})+f(x_{n+1}))$

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