My trouble with spin depdent Seebeck coefficient calculations

[sabyaphy12@gmail.com]

I am continuously getting following as in spin dependent Seebeck coefficient calculation in my  QuantumATK2019.12.  You can see spin polarized data is not obtained. Same script worked without any error in QuantumATK2019.03.  I attach related input file. Kindly help at the earliest.

software@dpscluster g-C4N3-graphene]$ +------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK Q-2019.12[Build 980d1ca]                                          |
|                                                                              |
+------------------------------------------------------------------------------+
Temperature is set to 300.0 K
spin=%i : Chemical potential  = %+.3e eV 1 0.0
         Seebeck coefficient = %+.3e V/K 0.002140728712747184
         Conductance         = %+.3e S 8.300763583353089e-16
         Transmission        = %+.3e  2.14266011842e-11 e**2/hplanck
Traceback (most recent call last):
  File "seebeck_coefficient1.py", line 132, in <module>
    print('         Thermal conductance = %+.3e J/(s*m*K)', S[3].inUnitsOf(Joule/(Second*Meter*Kelvin)))
IndexError: list index out of range

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Loading Modules + MPI   :       2.65 s       2.65 s      72.60% |=============|
--------------------------------------------------------------------------------

[Anders Blom]

Seems to me the script you have is missing a part in the function evaluateThermoelectricTransportCoefficients, compared to the original one posted in https://forum.quantumatk.com/index.php?topic=5883.
I don't have any data to test on, but basically it's missing the evaluation of thermal_conductance_electrons

    k2 = -1.0*Units.e**2/planck_constant*(boltzmann_constant*temperature)**2*sum(E*E*T1*df)*dE
    thermal_conductance_electrons =  (k2*k0-k1*k1)/(temperature*k0*Units.e**2)

and then the return statement should also include this

    return [seebeck_coefficient, k0, energy_shift, thermal_conductance_electrons]

I hope that solves it, as mentioned I cannot test it myself right now