Noncollinear ground state of heterostructures

[Ali Kefayati]

Hi,

I am trying to get the ground state of a heterostructure of Ni(100) and Pt(100) with noncollinear DFT calculation. The code does not converge while the initial magnetic moments are given from the obtained results from another DFT code. Here I use 20 empty states. I increased it to 30 but could not get convergence.
Does anybody have any suggestion?

Thanks,
Best Regards,
AK

[J. K. Dewhurst]

Hi Ali,

Large unit cells can often suffer from 'charge sloshing'. This can be mitigated by using adaptive mixing with a small mixing parameter.

I managed to converge your input file using:

mixtype
  1

beta0
  0.01

Regards,
Kay.

[Ali Kefayati]

Thank you Kay!