| Re: NEGF Calculation Hanging ( No.1 )|
- Date: 2016/10/03 19:19
- Name: Artem Pulkin
- Well, it is not stopped. I believe it is "calculating ..."
| Re: NEGF Calculation Hanging ( No.2 )|
- Date: 2016/10/03 20:21
- Name: Peter
- Dear Pulkin,
Thank you for your reply. You are right. Actually, it was taking more time so I think that the calculation is stuck. Meanwhile, I decided, let the program run, may it take more time and finally it works.
However, I have one question. I am trying to optimize the geometry of new system with DIIS optimization techniques. I am getting very high value (negative and that must be) of band energy (Uele). I have also seen in forum at
but it is unanswered. In my case, the value is not that much high, and it runs for 1000 scf iterations and 1000 MD but geometry does not converge. Could you please explain where would be the possibilities of mistake.
Your help in this regard would be highly appreciated.