[QE-users] Error while calculating STM image and from pp.x

2023-05-10 Thread sunilch.cstaff via users
Dear users, I am trying to get an STM image of a 2D monolayer using pp.x. However, I am encountering the following error. Error in routine punch_plot (1): not implemented yet I am going by the following steps to calculate the STM plot: scf-->nscf-->pp.x I am attaching the input

[QE-users] Full phonon dispersion calculation not converging for 2d monolayer

2023-02-13 Thread sunilch.cstaff via users
Dear QE community, I am trying to converge a full phonon dispersion calculation for a monolayer material. However, the calculation is not converging for convergence thresholds less than 10^-12. I have tried changing the alpha_mix from 0.9 to 0.1 but still, the problem remains. I also tried