| Re: Convergence problem for NEGF self consistent loop of Fe/MgO/Fe system ( No.1 )|
- Date: 2015/11/23 19:15
- Name: Artem Pulkin
- I never managed to converge anything magnetic in OpenMX NEGF. If you want to spend your time on it you should start with increasing your scattering region and including some Fe atoms in it. Then, scf.Mixing.History should be something huge like several hundreds. Afterwards you should play with mixing weight values and see what happens with your iterations when you decrease them.
| Re: Convergence problem for NEGF self consistent loop of Fe/MgO/Fe system ( No.2 )|
- Date: 2016/03/15 13:56
- Name: T.Ozaki
By repeating the calculation with the restart file, you may be able to obtain
the convergent result. Actually, I achieved the SCF convergence with the procedure
to get the result for Fe|MgO|Fe shown in the manual.