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?
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
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:
Regards,
Kay.
Thank you Kay!