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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 mistakeH How to solve it?

Thank you very much!
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