Script for spin dependent sebeck coefficient calculations

[sabyaphy12@gmail.com]

Please share Script for spin dependent sebeck coefficient calculations

[Petr Khomyakov]

Take a look at this: https://forum.quantumatk.com/index.php?topic=5883.msg25135#msg25135

[sabyaphy12@gmail.com]

I attach the script file its not working. Please check.

[Petr Khomyakov]

Which version of QuantumATK are you using? And what exactly do you get when running this script?

[sabyaphy12@gmail.com]

 I am using QuantumATK2019.12.

The error I am getting is

------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK Q-2019.12[Build 980d1ca]                                          |
|                                                                              |
+------------------------------------------------------------------------------+
  File "/home/software/g-C4N3-graphene/thermoelectric_coefficients.py", line 57
    print "Temperature (default):", temperature
                                 ^
SyntaxError: invalid syntax
  File "/home/software/g-C4N3-graphene/thermoelectric_coefficients.py", line 57
    print "Temperature (default):", temperature
                                 ^
SyntaxError: invalid syntax
  File "/home/software/g-C4N3-graphene/thermoelectric_coefficients.py", line 57
    print "Temperature (default):", temperature
                                 ^
SyntaxError: invalid syntax
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
                                                                       

[Petr Khomyakov]

You have to replace

print "Temperature (default):", temperature

with

print('Temperature (default):', temperature)

The same should be done for any print in the script.

[sabyaphy12@gmail.com]

Problem remains,
Output is not spin polarized. Not getting the thermal conductance also. Getting following output. .py file attached. please rectify.
|                                                                              |
| QuantumATK Q-2019.12[Build 980d1ca]                                          |
|                                                                              |
+------------------------------------------------------------------------------+
Temperature is set to 200.0 K
spin=%i : Chemical potential  =  eV 1 0.0
         Seebeck coefficient =  V/K 0.0030991491467292844
         Conductance         = e S 6.116605390738339e-21
         Transmission        = e  1.57886757035e-16 e**2/hplanck
Traceback (most recent call last):
  File "seebeck_coefficient1.py", line 132, in <module>
    print('         Thermal conductance = e J/(s*K)', S[1].inUnitsOf(Joule/(Second*Kelvin)))
  File "zipdir/NL/CommonConcepts/PhysicalQuantity.py", line 2163, in inUnitsOf
NL.ComputerScienceUtilities.Exceptions.NLValueError: Unable to convert unit value e**2/hplanck to an incompatible unit J/s/K.

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