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A unable to understand problem in NEGF calculation Date: 2015/03/13 18:44 Name: Weiqi Lee   <tccliweiqi@hit.edu.cn> Dear Prof: For the same structure, a band structure calculation can perform normally. Input file as following: Species.Number 2 <Definition.of.Atomic.Species C C5.0-s2p1 C_CA11 H H5.0-s2 H_CA11 Definition.of.Atomic.Species> NEGF.output_hks off # NEGF.filename.hks lead-l-chiral-free.hks NEGF.Output.for.TranMain off However a NEGF calculation give a error message as following: TRAN_Check_Region_Lead() 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. NEGF input file is as following: Species.Number 2 <Definition.of.Atomic.Species C C5.0-s2p1 C_CA11 H H5.0-s2 H_CA11 Definition.of.Atomic.Species> NEGF.output_hks off NEGF.filename.hks lead-l-chiral-free.hks NEGF.Output.for.TranMain off Why is there such a mistake？ How to solve it? Thank you very much!

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