Dear Esmaeil To calculate conductance you have to do transiesta calculations considering semi infinite electrodes only because it is based on NEGF formalism. So acc to it the conductance is calculated based on landauer buttiker formula. So you have to do scattering run and electrode run separately. The k points are defined depending upon your transport direction . If you are taking say transport direction as z direction you must specify lesser k points in that region. Many examples are present in the siesta under transtbtrans examples you can get input file example from there. Hope it helps Regards Aakanksha
-----Original Message----- From: "Esmaeil Farajpour Bonab" <[email protected]> Sent: 7/4/2017 1:30 AM To: "[email protected]" <[email protected]> Subject: [SIESTA-L] Au-C70-Au Dear Siesta users, I am willing to measure the conductance in a series of functionalized [70]fullerene systems via Transiesta. To do so, I defined 2 finite gold electrodes and optimized the system with the fullerene in between via Siesta 4.0. Now, I realized that to measure conductivity, I need to define two semi-infinite electrodes (finite electrodes are a wrong choice). Yet, something is unclear to me. I would be grateful if you can clarify the following questions: 1- How should I define k-points for a system consisted of two semi-infinite parts (electrodes) and a finite section (fullerene)? Do you have any sample input file for definition of such a system? 2- Is it really necessary to define semi-infinite electrodes? If I proceed with my setup, will the results be wrong? My input file is as the following: SystemName goldcalfullerenegold SystemLabel aucalc70au NumberOfAtoms 194 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 79 Au 2 6 C # Species index, atomic number, species label %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 5.617376860 2.198737970 -14.725625670 1 5.694062080 1.978267750 -11.902681970 1 6.898836560 3.090692310 -17.170211920 1 9.525533810 2.901683060 -15.814082330 1 8.220905290 2.075296000 -13.390749270 1 9.743503130 2.479917640 -11.012862130 1 7.278997720 2.224643950 -9.544635630 1 11.078900470 4.087665190 -18.015352530 1 12.686500420 2.722984360 -16.011226560 1 11.243781440 2.334089260 -13.464597730 1 13.239635850 2.378771780 -11.224898320 1 11.653515930 3.197937810 -8.918112050 1 4.697480680 4.709439530 -15.970198980 1 4.627112560 7.074495900 -14.222173150 1 4.902780390 4.491247160 -13.036568540 1 4.873681660 6.742634130 -11.312605520 1 5.045872110 4.155802760 -10.001089360 1 8.628208600 5.360013690 -17.399052520 1 6.458204720 6.944936920 -16.463281270 1 7.259210270 4.564206120 -14.832194520 1 9.168925730 6.823226130 -15.052700750 1 9.524578050 4.603019550 -13.230307430 1 7.243831930 6.684945080 -12.981834710 1 7.378181820 4.325743730 -11.440217910 1 9.381752050 6.403535190 -11.050631970 1 9.023279010 4.400294390 -8.940558410 1 6.873468320 6.413208450 -9.229784410 1 13.484637050 5.578425370 -17.271898940 1 10.963692230 7.035733230 -17.516436590 1 11.425871820 5.089611730 -15.356879280 1 13.878146960 6.765112870 -14.707251570 1 13.557048140 4.073678680 -13.592482210 1 11.432481230 6.751897100 -13.108035460 1 11.677662740 4.650705210 -11.359756310 1 14.096757370 6.390307290 -11.964536560 1 13.923681710 4.890105160 -9.609931550 1 11.411262730 6.192594360 -8.898025210 1 4.762515740 9.274191720 -16.029933190 1 5.568234940 11.519765600 -14.310627860 1 4.831602410 9.396581900 -12.516073310 1 6.075208170 11.324847820 -10.708605870 1 4.907011270 8.917029840 -9.556170300 1 8.610636350 8.585228790 -17.187546130 1 7.096347410 10.896123390 -16.719233900 1 7.094208230 9.075027860 -14.493472390 1 9.488878720 10.918919890 -15.135828800 1 9.369678840 8.798855350 -12.883525900 1 7.984879900 11.338115810 -12.786285450 1 7.249826800 8.767706580 -11.057664430 1 9.421198240 10.751607910 -10.438235080 1 9.195348200 8.280497810 -9.123861030 1 7.204444600 10.225724130 -8.313660470 1 13.451563410 8.499696380 -16.888919510 1 11.031735220 10.015959540 -17.473331280 1 11.301969790 8.651436680 -15.035548670 1 12.740905150 10.965777250 -15.267622210 1 13.410621590 9.075509170 -13.006025980 1 11.215409170 10.995681540 -12.739175820 1 11.383058460 8.520842750 -10.914639920 1 13.202172930 10.573707940 -10.511351040 1 13.765696380 7.836916910 -9.545664120 1 11.687763620 9.583229290 -8.266953200 1 5.496727620 2.020376470 5.237093460 1 5.097473530 2.254100650 7.945170390 1 7.367757700 2.174285420 3.138966510 1 9.837395440 2.382502310 4.757619970 1 7.927811670 1.925134590 7.029448350 1 9.784747750 2.355657430 9.269853010 1 7.006983770 2.431071550 10.017727160 1 12.004321920 3.103970700 2.821875780 1 13.815099070 2.550302790 5.152982960 1 11.626285900 2.133767330 7.025052120 1 12.713159510 2.577016470 9.705870040 1 10.963549230 3.626692550 11.737613380 1 5.212052050 4.248981450 3.410252260 1 4.836268830 6.956393470 4.501317400 1 4.808804340 4.705673500 6.316253930 1 4.839678280 7.017280660 8.026011350 1 4.728652150 4.509282390 9.618799600 1 9.313615300 4.206718790 2.624568590 1 7.283800850 6.234684120 3.107433390 1 7.500777970 4.143637140 5.134924880 1 9.599613740 6.159790730 4.812551870 1 9.647507150 4.275282770 7.014078610 1 7.153974900 6.741051280 6.273390370 1 7.069281500 4.541263330 8.114707400 1 9.004589630 6.671750540 8.567013330 1 8.587519500 4.714555340 10.674621110 1 6.593824680 6.601797330 10.241741360 1 14.181516650 4.950815470 [The entire original message is not included.]
