Problems about using SISL to generate the device .nc file
Dear Developers:
I used the sisl Python module to generate a electrode .nc file and a two terminal device .nc file for a general graphene nanoribbon. The Hamiltonian is filled with empirical parameters, say, 0.0 for on-site energy and -2.7 for hopping energy between the nearest C atoms.
When I tried to calculate its transport properties under a certain bias, say 0.1 eV, I get the warning:
*** WARNING: transiesta and tbtrans bias not equivalent!
*** WARNING: Be sure to use an interpolation scheme!
Is that meaning the .nc files I have created only worked for non-bias calculation? If so, how should I get the corresponding bias-applied .nc file from my original files?
Here is my TBTrans input file:
#general information
SystemLabel 13AGNR
TBT.Voltage 0.1 eV
TBT.Directory ./13AGNR-0.1
#system information
TBT.HS WDEVICE.nc
TBT.T.All true
TBT.T.Bulk true
TBT.DOS.A true
TBT.DOS.A.All true
TBT.k [1 1 10]
%block TBT.ChemPots
Left
Right
%endblock TBT.ChemPots
%block TBT.ChemPot.Left
mu V/2
%endblock TBT.ChemPot.Left
%block TBT.ChemPot.Right
mu -V/2
%endblock TBT.ChemPot.Right
%block TBT.Elecs
Left
Right
%endblock TBT.Elecs
%block TBT.Elec.Left
HS WELEC.nc
chemical-
semi-
electrode-
%endblock TBT.Elec.Left
%block TBT.Elec.Right
HS WELEC.nc
chemical-
semi-
electrode-
%endblock TBT.Elec.Right
Your reply will be highly appreciated!
Question information
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- Solved by:
- Nick Papior
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