Dear Dr. Nick I read the mailing list ( http://www.mail-archive.com/siesta-l%40uam.es/msg08286.html).
As I am using Zigzag Graphene nanoribbon (30+30+30) so I made a electrode of 10 atom and using TS.ReplicateA2Left/Right 3. But it is showing that my electrodes are not situated on same place. I double checked the coordinates but I am not able to figure out what is wrong. I am attaching my electrode and scattering .fdf files. Please help me with this I am doing this for several hours. Thank You Regards Rajan Singh On Wed, Jan 20, 2016 at 1:47 PM, Nick Papior <[email protected]> wrote: > 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 >
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