Search the mailing list, this question has been raised many times before. 2016-01-20 7:10 GMT+01:00 Riya Rogers <[email protected]>:
> 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 >>> >> >> > -- Kind regards Nick
