I would like to do SCF calculation (PWscf) of CH3NH3PbX3 (X = Br, Cl, I) using Quantum ESPRESSO but I didn't have reference about the parameters used in the program (the most suitable pseudopotential, convergence threshold on total energy and force, kinetic energy cutoff, etc).
Hi Surya,
Here's a paper highlighting a similar structure material, where they included the method to calculate the properties of the material
Zolfaghari, P., G. A. De Wijs, and R. A. De Groot. "The electronic structure of organic–inorganic hybrid compounds:(NH4) 2CuCl4,(CH3NH3) 2CuCl4 and (C2H5NH3) 2CuCl4." Journal of Physics: Condensed Matter 25.29 (2013): 295502.
Note that convergence threshold and kinetic energy cutoff should be found by testing several values and find which are converging (pick a parameter, say forces, and then plot against the cutoff energy, and pick the least expensive where it starts to level off, i.e. converges). References for the materials can be found via material
Generally GGA-PBE is adequate for most, but do experiment with other pseudopotentials. Or even try another package with a different calculation method. Projected augmented wave (PAW) DFT packages are more suited to highly correlated materials such as these anorganic-organic perovskites (i.e. Abinit)
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