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- optional calculation of 2nd order quantities
- interface directly with TBtrans and TD_transport code
- implement meromorphic functions
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Hi both,
I have now created a utility which reads in `TS.ChemPots` and `TS.Contour.*` and then creates the required contours.
E.g. it could be useful for you when running open systems since you …
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Create NEGF contours as TS does it, this would enable extensive inputs for transiesta and tbtrans for optimal contours and also allow researchers to experiment.
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@tfrederiksen did #13 and this spurred the question of how the files should be organized in this repo.
So far it hasn't been too stringent. But I think we ought to do something now.
While the cu…
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when i ran the ./run-09.sh
i am getting following error.
Calculating for 0V...
Calculating the current using tbtrans for 0V...
mv: cannot stat 'stackingfault.TBT.AVTRANS*': No such file or direc…
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I think it would be nice, if it was possible, to for example say `fdf.electrodes["Left"].atoms` or `fdf.electrodes["Left"].chem_pot.contour` to obtain the atom indices of the electrode and its chemica…
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Hi,
Have worked a bit on the BTD inversion. One problem there is right now is the for-loops over energy in the NEGF code, which makes the code i have a bit hard to implement in your code. I worked…
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We are trying to write a .nc file for a tbtrans simulation using a Hamiltonian read with sisl (0.14.3) from a Wannier90 run. Since the Wannier90 Hamiltonian has complex terms, we run into the followin…
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I am trying to build a geometry for which I would like to have zero orbitals associated to certain atoms. Can it be done?
As far as I can see, I get at least one orbital associated to an atom:
```py…
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Dear Developers
I am trying to calculate the atom_current by using the class tbtavncSileTBtrans .
I have a database TBT.nc generated by Siesta+Tbtrans for a system under a bias of 1Volt.
Whe…