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I'm new to the Quantum ESPRESSO package. There are articles outlining the procedure of indirectly simulating the P-E loop of piezo-electric materials via berry phase calculations.One procedure is indicated below:

"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)",

but I couldn't find any explicit step-wise procedure for simulating the P-E loop. So any help regarding the topic will be good.

Thanks in advance.

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  • $\begingroup$ Maybe a slight lead on this, materials project has this property calculated i think for some materials with vasp, should be similar? $\endgroup$ – Tristan Maxson Sep 25 '20 at 21:24
  • $\begingroup$ Did you understand Tristan's comment? Perhaps he's talking about this: materialsproject.org and saying that they did what you want to do, for some materials using VASP. I suppose you just have to do whatever they did in VASP, but instead in Quantum ESPRESSO. Does it seem possible? $\endgroup$ – Nike Dattani Oct 18 '20 at 18:40
  • $\begingroup$ @NikeDattani Yes I have checked out the VASP version but Im not entirely sure as to how Im supposed to implement it on quantum-ESPRESSO. Ive checked out the examples on their gitlab repo (example 10), but the theory of polarization feels alien to me. It might take sometime to find the solution. $\endgroup$ – Anoop A Nair Oct 18 '20 at 19:43
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    $\begingroup$ Why don't you post how to do it in VASP and then ask how QE can do it? $\endgroup$ – Nike Dattani Oct 18 '20 at 19:43

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