The forces are not converged though the energy minimization occoured within the max mentioned NSW steps

[aniket_singha]

Hello !!

1] Two different relaxed monolayers used to create a heterostructure.
2] The inter layer distance is 4A
3] The heterostructure created to avoid strain and is within 2%
4] Initial non-magnetic calculations were done.
5] The magnetic calculations were done after non-magnetic.
6] The forces in the non-magnetic calculations were larger than the criteria still the energy minimization were stopped. The NSW steps were not fully utilized.
7] Still I went ahead with the magnetic calculations, but it still has forces larger than the criteria and the energy minimization were stopped.
The NSW steps were not fully utilized.
It shows successful simulations in both the non-magnetic and magnetic ones.
8]Also in I did a direct magnetic calculation on the same structure

Can you please suggest what is wrong actually.

Thanks.

[martin.schlipf]

I had a look at your input and output and nothing immediately raised any suspicion. Could you try to run this in a smaller cell, to check if you observe the same behavior. We cannot reproduce such large calculations locally.