Thank You Prof. Nick. I read the slides according to them the steps should be :
1. Relax the Device atoms using siesta run (CG run) 2. After relaxation attach the electrodes. 3. Again perform the Siesta relaxation (CG run) but this time put a geometry constraints on electrode atoms. 4. after step 3 relaxation go for Transiesta Run. Is that right? Please help me. With Regards Rajan On Tue, Jan 19, 2016 at 11:49 PM, Nick Papior <[email protected]> wrote: > 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 >
