QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: sabyaphy12@gmail.com on February 21, 2020, 08:17
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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]$ +------------------------------------------------------------------------------+
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| QuantumATK Q-2019.12[Build 980d1ca] |
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+------------------------------------------------------------------------------+
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% |=============|
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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