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What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. Date: 2020/09/11 19:09 Name: Lovleen Kaur   <lovleenkaurkkr@gmail.com> I am trying to compute electron transport properties of armchair graphene nanoribbon (AGNR). I am interested in computing the eigen channels that are responsible for conductance of the ribbon at a particular voltage. In the input file there is a parameter named "NEGF.Channel.Num", i want to know that which value should be assigned to this in the case of AGNR. Defaults values are 5 and 10. Can i change it to 1. The input file is as follows: # # # File Name System.CurrrentDirectory ./ # default=./ System.Name NEGF-Graphene DATA.PATH ../../../../../../../DFT_DATA13 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) NEGF.filename.hks.l ../graphene-l.hks NEGF.filename.hks.r ../graphene-r.hks NEGF.Num.Poles 100 # defalut=150 NEGF.scf.Kgrid 1 1 # defalut=1 1 NEGF.bias.voltage 0.0 # default=0.0 (eV) NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV) NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV) Dos.fileout off # on|off, default=off NEGF.Dos.energyrange -15.0 25.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 200 # default=200 NEGF.Dos.Kgrid 600 1 # default=1 1 NEGF.SCF.Iter.Band 20 # # Transmission & Eigen Channel # NEGF.tran.Analysis on # default on NEGF.tran.energydiv 200 # default=200 NEGF.tran.energyrange -10.0 10.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.Kgrid 1 1 # default= 1 1 NEGF.tran.Channel on # default on NEGF.Channel.Nkpoint 1 # default=1 <NEGF.Channel.kpoint 0.0 0.0 NEGF.Channel.kpoint> # default 0.0 0.0 NEGF.Channel.Nenergy 1 # default=1 <NEGF.Channel.energy 0.0 NEGF.Channel.energy> # default 0.0 NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear) # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species C C5.0-s2p1 C_PBE13 H H5.0-s1 H_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 110 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 C 0.75309 1.25792 -0.00217 2.0 2.0 2 C 2.12851 1.25792 -0.00217 2.0 2.0 3 C 5.05574 1.25792 -0.00217 2.0 2.0 4 C 9.35840 1.25792 -0.00217 2.0 2.0 5 C 6.43116 1.25792 -0.00217 2.0 2.0 6 C 10.73382 1.25792 -0.00217 2.0 2.0 7 C 0.01233 2.46212 -0.00217 2.0 2.0 8 C 0.00406 4.93461 -0.00217 2.0 2.0 9 C 0.00406 7.39586 -0.00217 2.0 2.0 10 C 0.01233 9.86835 -0.00217 2.0 2.0 11 C 2.86926 2.46212 -0.00217 2.0 2.0 12 C 2.87753 4.93461 -0.00217 2.0 2.0 13 C 2.87753 7.39586 -0.00217 2.0 2.0 14 C 2.86926 9.86835 -0.00217 2.0 2.0 15 C 0.72401 3.69376 -0.00217 2.0 2.0 16 C 0.72069 6.16524 -0.00217 2.0 2.0 17 C 0.72401 8.63671 -0.00217 2.0 2.0 18 C 0.75309 11.07255 -0.00217 2.0 2.0 19 C 2.15759 3.69376 -0.00217 2.0 2.0 20 C 2.16090 6.16524 -0.00217 2.0 2.0 21 C 2.15759 8.63671 -0.00217 2.0 2.0 22 C 2.12851 11.07255 -0.00217 2.0 2.0 23 C 4.31499 2.46212 -0.00217 2.0 2.0 24 C 4.30672 4.93461 -0.00217 2.0 2.0 25 C 4.30672 7.39586 -0.00217 2.0 2.0 26 C 4.31499 9.86835 -0.00217 2.0 2.0 27 C 8.61765 2.46212 -0.00217 2.0 2.0 28 C 8.60938 4.93461 -0.00217 2.0 2.0 29 C 8.60938 7.39586 -0.00217 2.0 2.0 30 C 8.61765 9.86835 -0.00217 2.0 2.0 31 C 7.17192 2.46212 -0.00217 2.0 2.0 32 C 7.18019 4.93461 -0.00217 2.0 2.0 33 C 7.18019 7.39586 -0.00217 2.0 2.0 34 C 7.17192 9.86835 -0.00217 2.0 2.0 35 C 11.47457 2.46212 -0.00217 2.0 2.0 36 C 11.48284 4.93461 -0.00217 2.0 2.0 37 C 11.48284 7.39586 -0.00217 2.0 2.0 38 C 11.47457 9.86835 -0.00217 2.0 2.0 39 C 5.02666 3.69376 -0.00217 2.0 2.0 40 C 5.02335 6.16523 -0.00217 2.0 2.0 41 C 5.02666 8.63671 -0.00217 2.0 2.0 42 C 5.05574 11.07255 -0.00217 2.0 2.0 43 C 9.32932 3.69376 -0.00217 2.0 2.0 44 C 9.32600 6.16524 -0.00217 2.0 2.0 45 C 9.32932 8.63671 -0.00217 2.0 2.0 46 C 9.35840 11.07255 -0.00217 2.0 2.0 47 C 6.46024 3.69376 -0.00217 2.0 2.0 48 C 6.46356 6.16524 -0.00217 2.0 2.0 49 C 6.46024 8.63671 -0.00217 2.0 2.0 50 C 6.43116 11.07255 -0.00217 2.0 2.0 51 C 10.76290 3.69376 -0.00217 2.0 2.0 52 C 10.76622 6.16524 -0.00217 2.0 2.0 53 C 10.76290 8.63671 -0.00217 2.0 2.0 54 C 10.73382 11.07255 -0.00217 2.0 2.0 55 H 0.23717 0.29989 -0.00217 0.5 0.5 56 H 2.64442 0.29989 -0.00217 0.5 0.5 57 H 4.53983 0.29989 -0.00217 0.5 0.5 58 H 6.94708 0.29989 -0.00217 0.5 0.5 59 H 8.84249 0.29989 -0.00217 0.5 0.5 60 H 11.24974 0.29989 -0.00217 0.5 0.5 61 H 11.24974 12.03058 -0.00217 0.5 0.5 62 H 8.84249 12.03058 -0.00217 0.5 0.5 63 H 6.94708 12.03058 -0.00217 0.5 0.5 64 H 4.53983 12.03058 -0.00217 0.5 0.5 65 H 2.64442 12.03058 -0.00217 0.5 0.5 66 H 0.23717 12.03058 -0.00217 0.5 0.5 67 C 13.66106 1.25792 -0.00217 2.0 2.0 68 C 15.03648 1.25792 -0.00217 2.0 2.0 69 C 17.96372 1.25792 -0.00217 2.0 2.0 70 C 19.33914 1.25792 -0.00217 2.0 2.0 71 C 12.92031 2.46212 -0.00217 2.0 2.0 72 C 12.91204 4.93461 -0.00217 2.0 2.0 73 C 12.91204 7.39586 -0.00217 2.0 2.0 74 C 12.92031 9.86835 -0.00217 2.0 2.0 75 C 15.77723 2.46212 -0.00217 2.0 2.0 76 C 15.78550 4.93461 -0.00217 2.0 2.0 77 C 15.78550 7.39586 -0.00217 2.0 2.0 78 C 15.77723 9.86835 -0.00217 2.0 2.0 79 C 13.63198 3.69376 -0.00217 2.0 2.0 80 C 13.62866 6.16524 -0.00217 2.0 2.0 81 C 13.63198 8.63671 -0.00217 2.0 2.0 82 C 13.66106 11.07255 -0.00217 2.0 2.0 83 C 15.06556 3.69376 -0.00217 2.0 2.0 84 C 15.06888 6.16524 -0.00217 2.0 2.0 85 C 15.06556 8.63671 -0.00217 2.0 2.0 86 C 15.03648 11.07255 -0.00217 2.0 2.0 87 C 17.22296 2.46212 -0.00217 2.0 2.0 88 C 17.21470 4.93461 -0.00217 2.0 2.0 89 C 17.21470 7.39586 -0.00217 2.0 2.0 90 C 17.22296 9.86835 -0.00217 2.0 2.0 91 C 20.07989 2.46212 -0.00217 2.0 2.0 92 C 20.08816 4.93461 -0.00217 2.0 2.0 93 C 20.08816 7.39586 -0.00217 2.0 2.0 94 C 20.07989 9.86835 -0.00217 2.0 2.0 95 C 17.93464 3.69376 -0.00217 2.0 2.0 96 C 17.93132 6.16524 -0.00217 2.0 2.0 97 C 17.93464 8.63671 -0.00217 2.0 2.0 98 C 17.96372 11.07255 -0.00217 2.0 2.0 99 C 19.36822 3.69376 -0.00217 2.0 2.0 100 C 19.37153 6.16523 -0.00217 2.0 2.0 101 C 19.36822 8.63671 -0.00217 2.0 2.0 102 C 19.33914 11.07255 -0.00217 2.0 2.0 103 H 13.14515 0.29989 -0.00217 0.5 0.5 104 H 15.55239 0.29989 -0.00217 0.5 0.5 105 H 17.44780 0.29989 -0.00217 0.5 0.5 106 H 19.85505 0.29989 -0.00217 0.5 0.5 107 H 19.85505 12.03058 -0.00217 0.5 0.5 108 H 17.44780 12.03058 -0.00217 0.5 0.5 109 H 15.55239 12.03058 -0.00217 0.5 0.5 110 H 13.14515 12.03058 -0.00217 0.5 0.5 Atoms.SpeciesAndCoordinates> # # Lead-Left # LeftLeadAtoms.Number 22 <LeftLeadAtoms.SpeciesAndCoordinates 1 C -2.174100 1.257900 -0.00217 2.0 2.0 2 C -1.433400 2.462100 -0.00217 2.0 2.0 3 C -2.145100 3.693800 -0.00217 2.0 2.0 4 C -1.425100 4.934600 -0.00217 2.0 2.0 5 C -2.141700 6.165200 -0.00217 2.0 2.0 6 C -1.425100 7.395900 -0.00217 2.0 2.0 7 C -2.145100 8.636700 -0.00217 2.0 2.0 8 C -1.433400 9.868300 -0.00217 2.0 2.0 9 C -2.174100 11.07250 -0.00217 2.0 2.0 10 C -3.549500 1.257900 -0.00217 2.0 2.0 11 C -4.290300 2.462100 -0.00217 2.0 2.0 12 C -3.587700 3.693800 -0.00217 2.0 2.0 13 C -4.298600 4.934600 -0.00217 2.0 2.0 14 C -3.581900 6.165200 -0.00217 2.0 2.0 15 C -4.298600 7.395900 -0.00217 2.0 2.0 16 C -3.578700 8.636700 -0.00217 2.0 2.0 17 C -4.290300 9.868300 -0.00217 2.0 2.0 18 C -3.549500 11.07250 -0.00217 2.0 2.0 19 H -1.658200 0.299900 -0.00217 0.5 0.5 20 H -4.065500 0.299900 -0.00217 0.5 0.5 21 H -1.658200 12.03060 -0.00217 0.5 0.5 22 H -4.065500 12.03060 -0.00217 0.5 0.5 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 22 <RightLeadAtoms.SpeciesAndCoordinates 1 C 22.266300 1.257900 -0.00217 2.0 2.0 2 C 21.525600 2.462100 -0.00217 2.0 2.0 3 C 22.237300 3.693800 -0.00217 2.0 2.0 4 C 21.517400 4.934600 -0.00217 2.0 2.0 5 C 22.233900 6.165200 -0.00217 2.0 2.0 6 C 21.517400 7.395900 -0.00217 2.0 2.0 7 C 22.237300 8.636700 -0.00217 2.0 2.0 8 C 21.525600 9.868300 -0.00217 2.0 2.0 9 C 22.266300 11.07250 -0.00217 2.0 2.0 10 C 23.641700 1.257900 -0.00217 2.0 2.0 11 C 24.382500 2.462100 -0.00217 2.0 2.0 12 C 23.670900 3.693800 -0.00217 2.0 2.0 13 C 24.390900 4.934600 -0.00217 2.0 2.0 14 C 23.674100 6.165200 -0.00217 2.0 2.0 15 C 24.390900 7.395900 -0.00217 2.0 2.0 16 C 23.670900 8.636700 -0.00217 2.0 2.0 17 C 24.382500 9.868300 -0.00217 2.0 2.0 18 C 23.641700 11.07250 -0.00217 2.0 2.0 19 H 21.750400 0.299900 -0.00217 0.5 0.5 20 H 24.157600 0.299900 -0.00217 0.5 0.5 21 H 21.750400 12.03060 -0.00217 0.5 0.5 22 H 24.157600 12.03060 -0.00217 0.5 0.5 RightLeadAtoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 250.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.40 # default=0.40 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 #scf.Kerker.factor 1.0 # default=1.0 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) Thanks Regards, Lovleen Kaur

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Re: What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. ( No.1 ) Date: 2020/09/13 22:10 Name: Mitsuaki Kawamura  <mkawamura@issp.u-tokyo.ac.jp> Dear Kaur As written in the mannual, http://www.openmx-square.org/openmx_man3.9/node133.html > It specifies the number of eigenchannels that are printed in the real space representation. In each ${\bf k}$, energy, spin, NEGF.Channel.Num eigenchannels in descending order about transmission eigenvalues are printed in the Gaussian cube format; the real and imaginary part is printed separately. If you specify as NEGF.Channel.Num 1 you will get one eigenchannel that has the largest eigen-transmittance. Best regards, Mitsuaki Kawamura (ISSP)

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