I have been trying to calculate the optical properties of CsPbI3 perovskite materials using Quantum Espresso, but whenever I run the epsilon.x after the scf calculation it shows me error that USPP not implemented.
How can I get suitable pseudopotential to calculate the optical properties
Mubarak Abdulwahab Adebunmi Why are you 'calculating' the optical properties of CsPbI3 perovskite when you can find the measured properties in the literature?
For example: 'The refractive index of CsPbI3 thin film is 2.46 at 435 nm' from:
https://www.sciencedirect.com/science/article/abs/pii/S1876107018306059
You may also find this useful by searching on RG:
https://www.researchgate.net/post/How_to_calculate_optical_properites_of_a_material_with_Quantum_espresso
A solid family of norm conserving pseudopotentials can be found at
http://www.quantum-simulation.org/potentials/sg15_oncv/
others are available from pseudodojo and some from the QE website. You are hitting a limitation of epsilon.x that does not implement ultra soft pseudopotentials.
Regards,
Roberto
Dear Alan F Rawle
There are many reasons why one would be calculating the optical properties of a perovskite for which experimental data are available. For instance, one would compare theory and experiment and see how much the numerical calculation approximate the experimental results and eventually improve the theory. On the other hand, simulations allow for an investigation of other materials, thus comparing with available experiments provides a certain degree of trust in the calculations. Finally, theoretical results might help in understanding the outcome of experiments, as from an experimental point of view it is extremely difficult to identify the origin of certain features of the spectra.
Cheers,
Roberto
Roberto D'Agosta In theory, theory and practice agree. In practice, they do not…
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