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System.Name.conductance Date: 2018/02/04 20:22 Name: satoru tanibayashi   <satoru@g.ichinoseki.ac.jp> Dear OpenMX Developers, In "System.Name.conductance", average conductance are presented. I am understanding that those values are averaged not only in kgrids specified in "NEGF.tran.Kgrid", but also in energy range specified in "NEGF.tran.energyrange". Now, I would like to get conductance averaged only in kgrids. As for energy, I would like to fix to the Fermi energy. When I specified like NEGF.tran.energyrange 0.0 0.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.energydiv 1 # default=200 I could not obtain k-averaged conductance. Are there any way to get them? Or, should I extract conductance of the Fermi energy from "System.Name.tran#_%", and average them by myself? Best regards, Satoru Tanibayashi

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Re: System.Name.conductance ( No.1 ) Date: 2018/03/02 14:40 Name: T. Ozaki Hi, >I am understanding that those values are averaged not only in kgrids specified in > "NEGF.tran.Kgrid", but also in energy range specified in "NEGF.tran.energyrange". No, they aren't. The conductance is not averaged over energy range, but calculated by transmission at the left chemical potential. Please take a look at http://www.openmx-square.org/openmx_man3.8/node118.html Regards, TO

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