Thanks a lot for your valuable comments Dr Nick But as Rajan pointed out, I am facing the same problem of transiesta convergence.
Should I use : TS.ReplicateA2Left/Right to increase my electrode size and may cause in convergence? Please comment. With Regards Riya On Wed, Jan 20, 2016 at 10:33 AM, RAJAN SINGH <[email protected]> wrote: > Thank you Dr Nick > > After doing relaxation from siesta when I am running my transiesta it wont > converge. The Qto and Qt values are not same. How to achieve that? > > Efermi from SIESTA : -3.47054 > Total charge [Qt0] : 414.00000 > Charge in update region [Qc] : 133.70127 > Charge outside update region [Qcn] : 280.29873 > Left electrode [L] : 133.72936 > Left electrode/device [L-C] : 3.91751 > Device [C] : 133.70127 > Device/right electrode [C-R] : 4.65178 > Right electrode [R] : 133.34561 > Other [O] : 4.65448 > > Reading GF file, with title: > nanoribbon.TSGFL > Title: 'Generated GF file' > > Reading GF file, with title: > nanoribbon.TSGFR > Title: 'Generated GF file' > > ts-charge: O L L-C C C-R R Qt > ts-charge: 4.654 133.729 3.918 329.548 4.652 133.346 609.847 > > > With Regards > Rajan > > On Wed, Jan 20, 2016 at 12:06 AM, Nick Papior <[email protected]> > wrote: > >> 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 >> > >
