I am running graphene nanoribbons calculations in Quantum ESPRESSO, and I decided to test the &SYSTEM parameter assume_isolated '2D'.
However, I am getting this error and couldn't find any topic related to that yet.
The error itself already suggests a fix, "increase interlayer distance", but I increased my cell size by a quite significant amount already and it didn't work. Any suggestions?
This error occurs when the 2D cutoff energy for the plane wave expansion of the wavefunctions in the simulation is smaller than the cutoff radius of the pseudopotential used to describe the interaction between the electrons and the ions. To resolve this error, you can either increase the interlayer distance between the simulation cell layers or modify the rear pseudo potential in the "Modules rear pseudo f90" section of your input file.
Mustapha Lasmi this message does appear with the error itself. As I mentioned, I already tried increasing the cell over the vacumm direction (and therefore, the interlayer distance) by a lot, and this did not fix the error.
As for changing the pseudospotential, I have seen some discussion about this not encouraging this to be done unless you really know what you are doing, because this can result in incorrect calculations.
Have you done some transferable tests for the pseudopotential, to see if is a good one.
Another thing, is about increasing the vacuum, you have to be very careful to note be over the appropriate cell size.
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