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Topics - sabyaphy12@gmail.com

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1
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% |=============|
--------------------------------------------------------------------------------

2
Please share Script for spin dependent sebeck coefficient calculations

3
Questions and Answers / Problem in GUI of QuantumATK 2019.12
« on: January 4, 2020, 11:26 »
I am facing following problems in the  QuantumATK2019.12 ,
i) Could not select files in Classic mode
ii)hdf5 files are not opening in normal mode also. When tried to open through scripter got a message of 'python file error'
Please suggest what to do?

4
please guide how to solve the attached error in phono transmission calculation during a thermoelectric run


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