input files for periodic system under zero bias|
- Date: 2018/06/29 02:10
- Name: Frank
- Hi everyone,
I noticed that for the transport calculation, there is a mode namely 'periodic system under zero bias' in the manual. As the manual says, only step1 and step3 are needed. My question is the following:
1. As we know, for the biased calculation, the input file for step1 is for the band calculation of the lead. What about the input file for step1 of the periodic zero bias calculation? Is it still only for the lead? Or it should also include the central scattering region, since step2 is skipped.
2. As the manual says, for step1, a keyword 'NEGF.Output.for.TranMain' should be added. I am wondering if the other keywords should be modified. For example, since step2 is skipped, I think there is no need to generate the .hks file. Am I right?
3. The input file for step3 is used to calculate the transmission, eigenchannel and so on. Are the keywords like 'NEGF.filename.hks.l', 'NEGF.scf.Kgrid', etc.,and atomic coordinates necessary?
I would really appreciate if anyone can provide me examples of the input files for this 'periodic system under zero bias' mode.
Thank you very much.