Please re-read the slides _carefully_. You should probably not relax the entire device region.
This is slightly touched in the slides. 2016-01-19 19:33 GMT+01:00 RAJAN SINGH <[email protected]>: > 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 >> > > -- Kind regards Nick
