How to remove a 'not converged' error during CASTEP phonon dispersion calculation?

27 June 2022 1 5K Report

When I try to calculate the phonon dispersion of a 2D material with the CASTEP module of Materials Studio, the calculation stops with

'Error: magres_apply_green_function_s2: not converged'

Can anyone please explain why am I getting this error and which parameter(s) should be modified to resolve this issue?

Thanks.

Mohamed Mahrous Abodouh

You need to increase the number of iterations and SCF cycles.

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