Topics

1

General Questions and Answers / hdf5 file is not be saved

« on: August 26, 2021, 16:06 »

When I submit the job, I simply drag a .py file into the job manager. During this process, it causes error like this

"Traceback (most recent call last):
  File "zipdir/NL/GUI/Tools/Tool.py", line 915, in dropEvent
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 772, in addObjects
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 886, in addScripts
  File "build/lib/python3.8/contextlib.py", line 120, in __exit__
  File "zipdir/NL/GUI/Tools/JobManager/JobModel.py", line 103, in batching
  File "zipdir/NL/GUI/Tools/JobManager/JobManager.py", line 562, in saveSettings
  File "zipdir/NL/IO/NLSaveUtilities.py", line 453, in nlsave
  File "zipdir/NL/IO/HDF5.py", line 409, in __init__
  File "zipdir/NL/IO/HDF5.py", line 186, in __init__
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "build/lib/python3.8/site-packages/h5py/_hl/group.py", line 167, in __getitem__
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper
  File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper
  File "h5py/h5o.pyx", line 190, in h5py.h5o.open
KeyError: 'Unable to open object (addr overflow, addr = 31749486, size=168, eoa=30745876)'
 ".

Even though the job can still be run in the cluster, the job manager of QuantumATK does not save the .py file as a history, so the .hdf5 file after finishing calculation will not be saved into the software. How can I solve this issue?

I tried to delete the .hdf5 in .vnl folder as suggested in https://forum.quantumatk.com/index.php?topic=6437.msg27030#msg27030. Unfortunately, it does not work. Note that I use version 2021.06

2

General Questions and Answers / spin-polarized calculation not supported

« on: July 29, 2021, 10:31 »

I am implementing spin-polarized calculation using LCAO with HSE06 as a functional. However, the calculation gets errors and  shows that

"atkpython:132825 terminated with signal 6 at PC=2ab2b87f8207 SP=7ffc011317a8.  Backtrace:
/cluster/apps/QuantumATK/R-2020.09-SP1/lib/python3.6/_NLEngine.so(_ZN26DiagonalizationSolverState20calculateEigensystemEmRK29PeriodicSchroedingerContainerbRK
HSE LCAO currently only implemented for UNPOLARIZED systems."

How can I fix it? Do I need to update the QuantumATK version to be 2021? Does the latest version support this calculation?

3

General Questions and Answers / Is it able to perform CDFT calculation

« on: March 1, 2021, 17:47 »

I would like to calculate the excited-state properties e.g. zero phonon line, photoluminescence spectrum etc. What I found is that I have to perform constrained-occupation DFT (CDFT) method, so how can I perform CDFT method in QuantumATK?