NEGF calculation using restart |
- Date: 2012/09/25 01:59
- Name: P
<priyamvada@mail.utexas.edu>
- Hello,
I am running transport calculations on some structures that have 100-200 atoms.
As such it is very time consuming and I am running into convergence issues.
1. Could you please let me know if the restart option works when the NEGF self consistency is not achieved in one go and I have to resubmit the job (i.e. does it start from scratch or previous write out) ?
2. Also any pointers to help with convergence would be welcome.
Thanks a lot in advance
Regards
P
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