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Messages - sabyaphy12@gmail.com

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1
General Questions and Answers / error in submitting the job
« on: November 1, 2024, 16:53 »
[root@dpscluster tm-cn]# cp  run.script-mn-c7-dos-trans_path-afm  run.script-mn-c7-dos-trans_path-afm1
[root@dpscluster tm-cn]# qsub run.script-mn-c7-dos-trans_path-afm1

Unable to initialize environment because of error: unable to read qmaster name: qmaster hostname in "/opt/gridengine/default/common/act_qmaster" has ze
Exiting.

2
General Questions and Answers / getting following error while try to run through job manager
« on: February 2, 2021, 10:45 »
getting following error while try to run through job manager

Traceback (most recent call last):
  File "zipdir\NL\GUI\Menus\SendToMenu.py", line 233, in showWindow
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1011, in jobManager
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1026, in jobManagerReference
  File "zipdir\NL\GUI\MainWindow\MainWindow.py", line 1043, in singletonTool
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 271, in __init__
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 421, in loadSettings
  File "zipdir\NL\GUI\Tools\JobManager\JobManager.py", line 390, in settings
IndexError: list index out of range

3
General Questions and Answers / mismatch in k-point sampling electrode to central region, error code
« on: January 24, 2021, 15:38 »
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "/home/software/mn-porphyrine/fe2-mn2-fm-thermo1.py", line 618, in <module>
    device_configuration.setCalculator(calculator)
  File "zipdir/NL/CommonConcepts/Configurations/DeviceConfiguration.py", line 1310, in setCalculator
  File "zipdir/NL/Calculators/Interfaces/DeviceCalculatorInterface.py", line 116, in _upgrade
  File "zipdir/NL/Calculators/Interfaces/DeviceCalculatorInterface.py", line 217, in _checkElectrodeKpointSampling
NL.ComputerScienceUtilities.Exceptions.NLValueError: The k-point sampling of the electrode 0 does not match the sampling of the central region.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
~
~
~
~
~
"fe2-mn2-fm-thermo.log" 35L, 2262C         k

4
General Questions and Answers / error in estimating thermoelectic coefficient through script file
« on: January 8, 2021, 07:39 »
+------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK P-2019.03-SP1[Build 3dc0d78]                                      |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "seebeck_coefficient2.py", line 120, in <module>
    transmission_spectrum = nlread(hdf5, TransmissionSpectrum)[-1]
  File "zipdir/NL/IO/NLSaveUtilities.py", line 853, in nlread
  File "zipdir/NL/IO/HDF5.py", line 544, in readHDF5
  File "zipdir/NL/IO/HDF5.py", line 623, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 656, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 623, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 659, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 659, in <genexpr>
  File "zipdir/NL/IO/HDF5.py", line 644, in readHDF5Group
  File "zipdir/NL/IO/Serializable.py", line 324, in _fromVersionedData
NL.ComputerScienceUtilities.Exceptions.NLIOError: The data of class AtomicConfiguration has been stored on disk with a newer version of ATK. The serialization version of class AtomicConfiguration is 3, but your ATK version only supports the serialization versions up to 2.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "seebeck_coefficient2.py", line 122, in <module>
    raise IOError('The specified hdf5 file does not exist, or does not contain a transmission spectrum.')
OSError: The specified hdf5 file does not exist, or does not contain a transmission spectrum.

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

5
General Questions and Answers / error in estimating thermoelectic coefficient through script file
« on: January 8, 2021, 06:44 »
While giving thermoelectic property calculation run following error is showing, kindly help 

+------------------------------------------------------------------------------+
|                                                                              |
| QuantumATK P-2019.03-SP1[Build 3dc0d78]                                      |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "seebeck_coefficient1.py", line 120, in <module>
    transmission_spectrum = nlread(nc, TransmissionSpectrum)[-1]
  File "zipdir/NL/IO/NLSaveUtilities.py", line 853, in nlread
  File "zipdir/NL/IO/HDF5.py", line 544, in readHDF5
  File "zipdir/NL/IO/HDF5.py", line 623, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 656, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 623, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 584, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 659, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 659, in <genexpr>
  File "zipdir/NL/IO/HDF5.py", line 644, in readHDF5Group
  File "zipdir/NL/IO/Serializable.py", line 324, in _fromVersionedData
NL.ComputerScienceUtilities.Exceptions.NLIOError: The data of class AtomicConfiguration has been stored on disk with a newer version of ATK. The serialization version of class AtomicConfiguration is 3, but your ATK version only supports the serialization versions up to 2.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "seebeck_coefficient1.py", line 122, in <module>
    raise IOError('The specified NC file does not exist, or does not contain a transmission spectrum.')
OSError: The specified NC file does not exist, or does not contain a transmission spectrum.

Timing:                          Total     Per Step        %

6
General Questions and Answers / My trouble with spin depdent Seebeck coefficient calculations
« on: February 21, 2020, 08:17 »
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% |=============|
--------------------------------------------------------------------------------

7
General Questions and Answers / Re: Script for spin dependent sebeck coefficient calculations
« on: February 15, 2020, 08:06 »
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        %


8
General Questions and Answers / Re: Script for spin dependent sebeck coefficient calculations
« on: February 11, 2020, 11:40 »
 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
                                                                       

9
General Questions and Answers / Re: Script for spin dependent sebeck coefficient calculations
« on: February 7, 2020, 14:50 »
I attach the script file its not working. Please check.

10
General Questions and Answers / Script for spin dependent sebeck coefficient calculations
« on: February 5, 2020, 14:35 »
Please share Script for spin dependent sebeck coefficient calculations

11
General 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?

12
General Questions and Answers / error in theroelectic property evaluation
« on: October 4, 2019, 13:26 »
please guide how to solve the attached error in phono transmission calculation during a thermoelectric run


Pages: [1]