Topics

1

General Questions and Answers / The difference between IETS and the second derivative of A

« on: November 7, 2023, 19:06 »

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.

2

General Questions and Answers / How to reduce the resources to calculate the dynamical matrix

« on: June 14, 2023, 17:21 »

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

3

General Questions and Answers / Reading HDF5 files obtained from another computer/clusters

« on: February 18, 2023, 23:30 »

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