# Input file for SIESTA/TranSIESTA, 2015 # # Development version of siesta: # trunk-469 # # Development version of transiesta: # ts-scf-1054 SolutionMethod transiesta MullikenInSCF T WriteMullikenPop 1 SaveTotalPotential T SaveElectrostaticPotential T SaveRho T SaveDeltaRho T NumberOfAtoms 308 NumberOfSpecies 2 LatticeConstant 1.0 Ang %block LatticeVectors 26.280000000 0.000000000 0.000000000 0.000000000 100.000000000 0.000000000 0.000000000 0.000000000 40.460706980 %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.000009182 0.000000000 0.000000000 1 2.919986714 0.000000000 0.000000000 1 4.380009182 0.000000000 0.000000000 1 7.299986715 0.000000000 0.000000000 1 8.760009183 0.000000000 0.000000000 1 11.679986715 0.000000000 0.000000000 1 13.140009183 0.000000000 0.000000000 1 16.059986715 0.000000000 0.000000000 1 17.520009183 0.000000000 0.000000000 1 20.439986715 0.000000000 0.000000000 1 21.900009183 0.000000000 0.000000000 1 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22.757067204 1 8.787850579 0.000001013 22.757771120 1 17.177779263 -0.000000578 22.764782586 2 7.632057152 -0.000002397 22.767136127 2 9.496211491 0.000003396 24.004898460 1 15.315216071 0.000003569 24.004974280 1 10.962130502 0.000004647 24.011708649 1 13.848640768 0.000005499 24.012200160 1 7.647830590 -0.000001742 25.222058182 2 17.163681503 0.000002436 25.224387002 2 8.798039470 0.000005112 25.277284412 1 13.137259567 0.000003977 25.277369842 1 11.673225251 0.000007541 25.277439692 1 16.013826979 0.000001711 25.277512123 1 15.333656727 -0.000000837 26.524966783 1 9.477433753 0.000004049 26.525110564 1 13.862753970 0.000000761 26.541341821 1 10.947974066 0.000008801 26.541579701 1 19.932910667 0.000007305 26.842992243 2 4.878866597 0.000004396 26.843795695 2 24.302418554 -0.000001547 26.848980609 2 0.507366939 -0.000003006 26.849451599 2 2.403560667 0.000001945 26.849883184 2 22.407141541 0.000003816 26.850380931 2 6.746082564 0.000000280 26.882016987 2 18.064806110 -0.000000766 26.882788701 2 11.675561729 0.000004629 27.802681795 1 13.135678948 0.000000667 27.802833287 1 8.747370545 0.000001809 27.827319929 1 16.063639015 0.000000138 27.827479246 1 20.460120215 0.000005457 27.864798749 1 4.350487433 0.000003760 27.865000773 1 24.841284674 -0.000001743 27.865090298 1 -0.031664808 -0.000002862 27.865282346 1 2.942768680 0.000002582 27.865786228 1 21.867667124 0.000005368 27.865938424 1 7.325128926 -0.000000179 27.870289877 1 17.485748365 -0.000002065 27.870833186 1 13.861672198 -0.000002359 29.079835456 1 10.950493485 0.000003456 29.079995552 1 9.490041085 0.000003377 29.085138321 1 15.322075917 -0.000002458 29.085403156 1 19.705791976 0.000003293 29.096153140 1 5.105909876 0.000001055 29.096288714 1 6.582372211 0.000000116 29.096836297 1 18.229554804 0.000002542 29.097059925 1 0.720547760 -0.000002203 29.098881596 1 24.090477537 -0.000000871 29.098918027 1 2.191927616 -0.000001002 29.098938707 1 22.619169499 0.000001366 29.099021123 1 11.674679464 0.000001454 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35.403121803 1 7.299986158 0.000000000 35.403121803 1 8.760009734 0.000000000 35.403121803 1 11.679986159 0.000000000 35.403121803 1 13.140009734 0.000000000 35.403121803 1 16.059986159 0.000000000 35.403121803 1 17.520009734 0.000000000 35.403121803 1 20.439986159 0.000000000 35.403121803 1 21.900009735 0.000000000 35.403121803 1 24.819986159 0.000000000 35.403121803 1 0.729986451 0.000000000 36.667517405 1 2.190009448 0.000000000 36.667517405 1 5.109986451 0.000000000 36.667517405 1 6.570009448 0.000000000 36.667517405 1 9.489986451 0.000000000 36.667517405 1 10.950009448 0.000000000 36.667517405 1 13.869986451 0.000000000 36.667517405 1 15.330009448 0.000000000 36.667517405 1 18.249986451 0.000000000 36.667517405 1 19.710009448 0.000000000 36.667517405 1 22.629986451 0.000000000 36.667517405 1 24.090009449 0.000000000 36.667517405 1 0.000009441 0.000000000 37.931915271 1 2.919986450 0.000000000 37.931915271 1 4.380009441 0.000000000 37.931915271 1 7.299986450 0.000000000 37.931915271 1 8.760009441 0.000000000 37.931915271 1 11.679986450 0.000000000 37.931915271 1 13.140009442 0.000000000 37.931915271 1 16.059986450 0.000000000 37.931915271 1 17.520009442 0.000000000 37.931915271 1 20.439986451 0.000000000 37.931915271 1 21.900009442 0.000000000 37.931915271 1 24.819986451 0.000000000 37.931915271 1 0.729986905 0.000000000 39.196312405 1 2.190008993 0.000000000 39.196312405 1 5.109986905 0.000000000 39.196312405 1 6.570008993 0.000000000 39.196312405 1 9.489986905 0.000000000 39.196312405 1 10.950008993 0.000000000 39.196312405 1 13.869986906 0.000000000 39.196312405 1 15.330008993 0.000000000 39.196312405 1 18.249986906 0.000000000 39.196312405 1 19.710008993 0.000000000 39.196312405 1 22.629986906 0.000000000 39.196312405 1 24.090008994 0.000000000 39.196312405 1 %endblock AtomicCoordinatesAndAtomicSpecies %block PAO.BasisSizes C_pbe SZP H_pbe SZP %endblock PAO.BasisSizes %block ChemicalSpeciesLabel 1 6 C_pbe # typevec,specie,label 2 1 H_pbe # typevec,specie,label %endblock ChemicalSpeciesLabel %block kgrid_Monkhorst_Pack 5 0 0 0. 0 1 0 0. 0 0 2 0. %endblock kgrid_Monkhorst_Pack XC.functional GGA XC.authors PBE MeshCutoff 230.000000 Ry MinSCFIterations 3 MaxSCFIterations 200 DM.Tolerance 1.d-4 DM.Require.Energy.Convergence F NeglNonOverlapInt F DM.UseSaveDM T DM.MixingWeight 0.01 DM.NumberPulay 5 # # Transiesta options # TS.Voltage 0.5 eV %block TS.Elecs Left Right %endblock TS.Elecs %block TS.Elec.Left TSHS ../ELEC/siesta.TSHS chemical-potential Left semi-inf-direction -a3 electrode-position 1 %endblock TS.Elec.Left %block TS.Elec.Right TSHS ../ELEC/siesta.TSHS chemical-potential Right semi-inf-direction +a3 electrode-position end -1 %endblock TS.Elec.Right %block TS.ChemPots Left Right %endblock TS.ChemPots %block TS.ChemPot.Left mu V/2 contour.eq begin c-left t-left end %endblock %block TS.ChemPot.Right mu -V/2 contour.eq begin c-right t-right end %endblock %block TS.Contour.c-left part circle from - 3. Ry + V/2 to -10 kT + V/2 points 33 method g-legendre %endblock TS.Contour.c-left %block TS.Contour.c-right part circle from - 3. Ry - V/2 to -10 kT - V/2 points 33 method g-legendre %endblock TS.Contour.c-right %block TS.Contour.t-left part tail from prev to inf points 9 method g-fermi %endblock TS.Contour.t-left %block TS.Contour.t-right part tail from prev to inf points 9 method g-fermi %endblock TS.Contour.t-right TS.Contours.nEq.Eta 0.01 eV %block TS.Contours.nEq neq-line %endblock TS.Contours.nEq %block TS.Contour.nEq.neq-line part line from - |V|/2 - 5 kT to |V|/2 + 5 kT delta 0.01 eV method mid-rule %endblock TS.Contour.nEq.neq-line %block Geometry.Charge plane -2.0 charge gauss 1. 2. Ang 0. 20.0 0. Ang 0. 1. 0. %endblock Geometry.Charge %block TBT.k diag 25 1 1 %endblock TBT.k