Hello Everyone I am trying to get transmission spectrum of graphene nanoribbon with Scattering region relaxed.
Can any one confirm that the following procedure which i am using is correct? 1. First I took my coordinates (electrode+scattering+electrode) and relax the structure using CG run while keeping the electrode atom fixed with the help of %GEOMETRY CONSTRAINT BLOCK. 2. Then after that when my middle atoms (scattering region relaxed ) then I modify the .fdf file (now solution method transiesta) and run transiesta. Please help me with this I am badly stuck in this part. I am also attaching both .fdf files for relaxation and transietsa run. Thank You With Regards Riya
relaxation_run.fdf
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transiesta_run.fdf
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