After the calculations of the steps 2 and 3, you can proceed calculations of transmission and current by adding the following keywords to the input file used in the calculation of the step 2:

NEGF.tran.energyrange -10 10 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.energydiv 200 # default=200 NEGF.tran.Kgrid 1 1 # default= 1 1

The energy range where the transmission is calculated is given by the keyword 'NEGF.tran.energyrange', where the first and second numbers correspond to the lower and upper bounds, and the third number is an imaginary number used for smearing out the transmission. The energy range specified by 'NEGF.tran.energyrange' is divided by the number specified by the keyword 'NEGF.tran.energydiv'. The numbers of

The calculations of the transmission and current are performed by a program code 'TranMain', which can be compiled in the source directory as follows:

% make TranMain

If the compilation is successful, you will find the executable file 'TranMain', and may copy it your work directory, possibly 'work'. Using the code 'TranMain' you can perform the calculation of the step 3, for example, as follows:

%./TranMain NEGF-Chain.dat ******************************************************* ******************************************************* Welcome to TranMain This is a post-processing code of OpenMX to calculate electronic transmission and current. Copyright (C), 2002-2008, H.Kino and T.Ozaki TranMain comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* Chemical potentials used in the SCF calculation Left lead: -3.940690039841 (eV) Right lead: -3.940690039841 (eV) NEGF.current.energy.step 1.0000e-02 seems to be large for the calculation of current in the bias voltage 0.0000e+00 The recommended Tran.current.energy.step is 0.0000e+00 (eV). Parameters for the calculation of the current lower bound: -3.940690039841 (eV) upper bound: -3.940690039841 (eV) energy step: 0.010000000000 (eV) imginary energy 0.001000000000 (eV) number of steps: 0 calculating... myid0= 0 i2= 0 i3= 0 k2= 0.0000 k3= -0.0000 Transmission: files ./negf-chain.tran0_0 Current: file ./negf-chain.current Conductance: file ./negf-chain.conductance

After the calculation, in this case you will obtain three files 'negf-chain.tran0_0', 'negf-chain.current', and 'negf-chain.conductance':

- *.tran#_%
The file stores transmissions for up- and down-spin states. The fourth column is the energy relative to the chemical potential of the

**left**lead, and the sixth and eighth columns are transmission for up- and down-spin states, respectively. When you employ a lot of**k**-points which is given by 'NEGF.tran.Kgrid', a file with a different set of '#' and '%' in the file extension is generated for each**k**-point. The correspondence between the numbers and the**k**-points can be found in the file. - *.current
The file stores

**k**-resolved currents and its average for up- and down-spin states in units of ampere. - *.conductance
The file stores

**k**-resolved conductance at 0K and its average for up- and down-spin states in units of quantum conductance ( ). Thus, the conductance is proportional to the transmission at the chemical potential of the**left**lead, , as follows:

As an example, the **k**-resolved transmission drawn by
using the file '*.conductance' is shown in Fig. 31.