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 >
