| Re: Gold nanowire NEGF simulation no convergence ( No.1 )|
- Date: 2014/05/09 14:48
- Name: Umar <firstname.lastname@example.org>
some days before I was encountering the same problem with a half metallic system
I think the electron temperature should be
600 in the case of metals
and use the larger value of
use larger value of scf.Mixing.History i suggest 40
if it does not work use, more larger value of scf.Mixing.StartPulay which would take u close to the convergence state, before start of the pulay type mixing.
do not use scf.Kerker.factor so that the code will determine the value of Kerker factor which is I think more appropriate in most cases.
| Re: Gold nanowire NEGF simulation no convergence ( No.2 )|
- Date: 2014/05/16 06:51
- Name: Hassan <email@example.com>
- Thank you for your suggestions Umar. I will try this and report back.
| Re: Gold nanowire NEGF simulation no convergence ( No.3 )|
- Date: 2014/08/09 05:43
- Name: Hassan Farooq <firstname.lastname@example.org>
- It never worked. I gave up on this simulator and moved to QuantumWise Atomistix.