error of negf|
- Date: 2015/03/13 19:09
- Name: Weiqi Lee
- Dear Prof:
For the same structure, a simple band calculation can perform normally.
However, a calcultion for obtaining negf-chain.hks file can not perform.
error message is as following:
The length between atomA=157 and atomB=1 is too short for the transport calculation.
distance=9.176341 rcutA=5.000000 rcutB=5.000000
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
Why is there such a mistakeĀH How to solve it?
Thank you very much!