Hi users, For a given orbital, coefficients in g-space are defined up to 4*ecutwfc, a sphere. To get to the reciprocal space FFT grid, a box, do we place zeros everywhere else (outside the sphere but inside the FFT grid)?
If so, do you know where that is done in the code -- the closest I found is ggen in recvec_subs.f90, but that seems to only generate the G-vectors? Best, Andrew
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
