Dear Dr. Nick Actually it is a bit confusing from this link : http://www.mail-archive.com/siesta-l%40uam.es/msg08286.html). But my configuration is
left electrode 30 atoms right electrode 30 atoms device region 30atom after relaxation then putting the electrodes when i am running transiesta Qt and Qt0 didnt match and I am not getting the convergence. Any suggestions for this problem Thank You Regards Rajan Singh On Wed, Jan 20, 2016 at 7:12 PM, Nick Papior <[email protected]> wrote: > 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 >
