Im new to quantum espresso and i wanted to detect the d33 value of a pervoskite crystal. Apart from this I would be nice to obtain the PE loop also. can anyone share the input files for such a calculation or the general method
Hello!
I am assuming that for d33 value you mean the piezoelectric constant right? As far as I know there is no direct way to compute it via QE. However you can perform a set of finite field calculations and plot the stress vs applied electric field, then the slope at zero field gives you the piezoelectric coefficients. For a more elegant solution you can check the following paper: S. de Gironcoli et al. PRL 62, 2853 (1989)
For the Berry phase part you can refer to the exemple04 of PW, which you can find inside the QE folder. There you can find input examples and also see how the outputs should look like.
Bruno Cucco Thank you for your answer. but can you elaborate on your answer a bit. If you could provide the input files that would be nice.
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