Dear Siesta Users
Kindly give me advice on the following:
In order to perform the transiesta calculation on relaxed device structure
the procedure which I am performing is:
1. First I write a .fdf file (left electrode + Device + right electrode).
2. then I remove my electrode atoms from file (KEEPING THE LATTICE VECTORS
AS SAME)
3. Then perform a CG relaxation run.
4. Once the run completed then I modify my .fdf file
(left electrode + RELAXED Device + right electrode)
5. Then perfom the transiesta run.
Please tell me whether the above process is appropriate and correct or not.
I am really a bit confuse in this step. I really need help in this please
help me.
Thank You
With Regards
Rajan Singh
