Check these slides, and see if they will help you (they are a guiding example!):
http://departments.icmab.es/leem/siesta/tlv14/slides12.pdf 2016-01-19 19:04 GMT+01:00 RAJAN SINGH <[email protected]>: > 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 > -- Kind regards Nick
