Dear Christoph, The quantum conductance code hasn’t been generalised to handle leads that have k-point sampling in the direction transverse to the transport axis. If you (or anyone else) would be interested in adding this functionality, I’d be happy to discuss. Alternatively, there are some quantum transport codes that interface to Wannier90 that have more extensive transport capability and can use the Wannier hamiltonian, see http://www.wannier.org/download/ Best wishes, Arash
— Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org> Director, Thomas Young Centre @Imperial Imperial College London On 6 Mar 2020, at 13:12, Christoph Wolf <wolf.christoph@qns.science<mailto:wolf.christoph@qns.science>> wrote: Dear all, does someone have a transport example with tran_read_ht=.true., i.e. a transport calculation with externally supplied Hamiltonians? I was trying to get this to work since my conductance with "gamma only" is quite noisy and I tried to replicate a calculation done with an 11x11 in-plane k-grid of a molecule sandwiched between two metal planes but I do not understand how to make the proper _hr.dat files... Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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