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Messages - 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
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.

Timing:                          Total     Per Step        %


3
 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
                                                                       

4
I attach the script file its not working. Please check.

5
Please share Script for spin dependent sebeck coefficient calculations

6
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?

7
please guide how to solve the attached error in phono transmission calculation during a thermoelectric run


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