You can't use repetition for a graphene nanoribbon electrode. Please re-read the manual about its meaning.
2016-01-20 14:35 GMT+01:00 RAJAN SINGH <[email protected]>: > 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 >> > > -- Kind regards Nick
