Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Topics - ml1019

Pages: [1]
1
Dear All,

I tried to calculate the inelastic current of a molecular junction. However,  the current curve is peculiar. It goes negative and forms a peak before it goes up again. Does anyone have any idea on this negative peak? Would it be a calculation error?

My calculation procedure:
After normal DFT routine, the dynamical matrix is calculated at 0 bias. Due to the lack of computational resources, the dynamical matrix is calculated at gamma point and reused at finite bias calculations. Then I obtain the inelastic current with LOE methods.

Please find attached the I(V) and my inputs.

Thank you for your help.

Best regards,
Ml1019

2
Dear All,

Can I know the difference between IETS and the second derivative of A?

Why are the intensity of the peaks in the attached two figures different?

Thank you for your help.

3
Dear All,

 I tried to get the inelastic spectrum of a molecule junction but I found the resources it required are really demanding. Could you give me some suggestions to reduce the resources?
Currently I am using 128 cores with 920 gb memory.
Thank you for your help.

Please find attached the input.

Best regards




4
Dear all,

I obtained a hdf5 file from a calculation that ran on a hpc cluster and tried to analyse it using the GUI on my laptop. But the problem is that the working directory of hdf5 is a temporary directory and cannot be found on my own laptop. Please find below the error.

Traceback (most recent call last):
  File "test.py", line 6, in <module>
Traceback (most recent call last):
  File "test.py", line 6, in <module>
    configuration = nlread(path, object_id='DeviceConfiguration_0')[0]
  File "zipdir/NL/IO/NLSaveUtilities.py", line 898, in nlread
  File "zipdir/NL/IO/HDF5.py", line 558, in readHDF5
  File "zipdir/NL/IO/HDF5.py", line 639, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 600, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 660, in readHDF5Group
  File "zipdir/NL/IO/Serializable.py", line 331, in _fromVersionedData
  File "zipdir/NL/CommonConcepts/Calculator.py", line 67, in _createObject
    configuration = nlread(path, object_id='DeviceConfiguration_0')[0]
  File "zipdir/NL/IO/NLSaveUtilities.py", line 898, in nlread
  File "zipdir/NL/QuantumATK/ScopeExecuter.py", line 244, in scope_execute
  File "zipdir/NL/IO/HDF5.py", line 558, in readHDF5
NL.ComputerScienceUtilities.Exceptions.NLScopeExecutionError: The parameter 'working_directory' must be a string to an existing directory.
The directory /var/tmp/pbs.6846470.pbs was not found.
  File "zipdir/NL/IO/HDF5.py", line 639, in readHDF5Group
  File "zipdir/NL/IO/HDF5.py", line 600, in readHDF5Dict
  File "zipdir/NL/IO/HDF5.py", line 660, in readHDF5Group
  File "zipdir/NL/IO/Serializable.py", line 331, in _fromVersionedData
  File "zipdir/NL/CommonConcepts/Calculator.py", line 67, in _createObject
  File "zipdir/NL/QuantumATK/ScopeExecuter.py", line 244, in scope_execute
NL.ComputerScienceUtilities.Exceptions.NLScopeExecutionError: The parameter 'working_directory' must be a string to an existing directory.
The directory /var/tmp/pbs.6846470.pbs was not found.

I appreciate it if you have any suggestions. Thank you

Pages: [1]