QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: sabyaphy12@gmail.com on February 5, 2020, 14:35
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Please share Script for spin dependent sebeck coefficient calculations
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Take a look at this: https://forum.quantumatk.com/index.php?topic=5883.msg25135#msg25135
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I attach the script file its not working. Please check.
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Which version of QuantumATK are you using? And what exactly do you get when running this script?
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I am using QuantumATK2019.12.
The error I am getting is
------------------------------------------------------------------------------+
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| 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
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You have to replace
print "Temperature (default):", temperature
with
print('Temperature (default):', temperature)
The same should be done for any print in the script.
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Problem remains,
Output is not spin polarized. Not getting the thermal conductance also. Getting following output. .py file attached. please rectify.
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| 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.
Timing: Total Per Step %